Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APF_opt_carbontetrachloride.com Output=isavuconazole_2113413_APF_opt_carbontetrachloride.log Initial command: /opt/g16/l1.exe "/tmp/Gau-62702.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= 62704. 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 25-Feb-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apf/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solve nt=carbontetrachloride) ---------------------------------------------------------------------- 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=11,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 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=11,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 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 2.18901 5.34016 7.72551 F -0.30099 7.42044 1.42743 F 2.95265 10.18492 4.81534 O 2.70563 5.93347 5.04388 H 1.74877 5.77408 5.03579 N 5.14042 6.08949 1.60211 N 4.92205 8.14738 2.52528 N 4.7446 7.18423 3.45813 N 1.88509 7.7096 8.75979 N -0.10638 9.17712 15.95165 C 5.15572 7.43871 1.43646 C 4.87395 5.96772 2.88576 C 4.41821 7.52992 4.81622 C 2.91912 7.32717 5.14291 C 2.02224 8.11481 4.12104 C 1.22054 7.41296 3.21484 C 0.46447 8.11159 2.28337 C 0.42397 9.51083 2.27952 C 1.25578 10.15532 3.157 C 2.06354 9.50822 4.04328 C 2.56859 7.84172 6.48057 C 2.20799 7.11524 7.60628 C 1.74365 5.48672 9.35997 C 1.63528 6.82342 9.74115 C 1.2657 7.30499 11.08197 C 1.10451 6.42942 12.16422 C 0.75176 6.90652 13.41672 C 0.55411 8.28053 13.6104 C 0.71695 9.16461 12.53487 C 1.0696 8.67795 11.28621 C 0.18989 8.77614 14.90166 H 5.35161 7.91451 0.48484 H 4.76447 5.04595 3.43963 H 1.22654 6.33038 3.16233 H -0.303 10.02241 1.65074 H 2.57439 8.91811 6.61559 H 1.57176 4.60482 9.96229 H 1.26262 5.36249 12.03866 H 0.63011 6.22322 14.25102 H 0.56475 10.22848 12.68661 H 1.19842 9.35422 10.44797 H 4.6914 8.57416 4.96009 H 4.99552 6.90182 5.50191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7792 estimate D2E/DX2 ! ! R2 R(1,23) 1.7004 estimate D2E/DX2 ! ! R3 R(2,17) 1.3402 estimate D2E/DX2 ! ! R4 R(3,20) 1.3581 estimate D2E/DX2 ! ! R5 R(4,5) 0.9701 estimate D2E/DX2 ! ! R6 R(4,14) 1.4134 estimate D2E/DX2 ! ! R7 R(6,11) 1.3594 estimate D2E/DX2 ! ! R8 R(6,12) 1.3167 estimate D2E/DX2 ! ! R9 R(7,8) 1.3525 estimate D2E/DX2 ! ! R10 R(7,11) 1.32 estimate D2E/DX2 ! ! R11 R(8,12) 1.3506 estimate D2E/DX2 ! ! R12 R(8,13) 1.4389 estimate D2E/DX2 ! ! R13 R(9,22) 1.3372 estimate D2E/DX2 ! ! R14 R(9,24) 1.3457 estimate D2E/DX2 ! ! R15 R(10,31) 1.1623 estimate D2E/DX2 ! ! R16 R(11,32) 1.0818 estimate D2E/DX2 ! ! R17 R(12,33) 1.0809 estimate D2E/DX2 ! ! R18 R(13,14) 1.5476 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) 1.5713 estimate D2E/DX2 ! ! R22 R(14,21) 1.4754 estimate D2E/DX2 ! ! R23 R(15,16) 1.3988 estimate D2E/DX2 ! ! R24 R(15,20) 1.3962 estimate D2E/DX2 ! ! R25 R(16,17) 1.3883 estimate D2E/DX2 ! ! R26 R(16,34) 1.0839 estimate D2E/DX2 ! ! R27 R(17,18) 1.3998 estimate D2E/DX2 ! ! R28 R(18,19) 1.3701 estimate D2E/DX2 ! ! R29 R(18,35) 1.0888 estimate D2E/DX2 ! ! R30 R(19,20) 1.3626 estimate D2E/DX2 ! ! R31 R(21,22) 1.3875 estimate D2E/DX2 ! ! R32 R(21,36) 1.0848 estimate D2E/DX2 ! ! R33 R(23,24) 1.3942 estimate D2E/DX2 ! ! R34 R(23,37) 1.0817 estimate D2E/DX2 ! ! R35 R(24,25) 1.4718 estimate D2E/DX2 ! ! R36 R(25,26) 1.4014 estimate D2E/DX2 ! ! R37 R(25,30) 1.4019 estimate D2E/DX2 ! ! R38 R(26,27) 1.3859 estimate D2E/DX2 ! ! R39 R(26,38) 1.0859 estimate D2E/DX2 ! ! R40 R(27,28) 1.4016 estimate D2E/DX2 ! ! R41 R(27,39) 1.0852 estimate D2E/DX2 ! ! R42 R(28,29) 1.4017 estimate D2E/DX2 ! ! R43 R(28,31) 1.4303 estimate D2E/DX2 ! ! R44 R(29,30) 1.3858 estimate D2E/DX2 ! ! R45 R(29,40) 1.0854 estimate D2E/DX2 ! ! R46 R(30,41) 1.0847 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.9236 estimate D2E/DX2 ! ! A2 A(5,4,14) 108.155 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.2904 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.1122 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.6667 estimate D2E/DX2 ! ! A6 A(7,8,13) 120.6404 estimate D2E/DX2 ! ! A7 A(12,8,13) 129.6489 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.4086 estimate D2E/DX2 ! ! A9 A(6,11,7) 115.4893 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.0749 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.4344 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.44 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.7924 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.7675 estimate D2E/DX2 ! ! A15 A(8,13,14) 112.7978 estimate D2E/DX2 ! ! A16 A(8,13,42) 107.3484 estimate D2E/DX2 ! ! A17 A(8,13,43) 109.4985 estimate D2E/DX2 ! ! A18 A(14,13,42) 109.9226 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.6676 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.5856 estimate D2E/DX2 ! ! A21 A(4,14,13) 105.1114 estimate D2E/DX2 ! ! A22 A(4,14,15) 111.2528 estimate D2E/DX2 ! ! A23 A(4,14,21) 111.8088 estimate D2E/DX2 ! ! A24 A(13,14,15) 110.4839 estimate D2E/DX2 ! ! A25 A(13,14,21) 112.0749 estimate D2E/DX2 ! ! A26 A(15,14,21) 106.2115 estimate D2E/DX2 ! ! A27 A(14,15,16) 119.799 estimate D2E/DX2 ! ! A28 A(14,15,20) 121.3051 estimate D2E/DX2 ! ! A29 A(16,15,20) 118.7931 estimate D2E/DX2 ! ! A30 A(15,16,17) 119.6244 estimate D2E/DX2 ! ! A31 A(15,16,34) 121.9644 estimate D2E/DX2 ! ! A32 A(17,16,34) 118.2381 estimate D2E/DX2 ! ! A33 A(2,17,16) 118.6867 estimate D2E/DX2 ! ! A34 A(2,17,18) 119.8148 estimate D2E/DX2 ! ! A35 A(16,17,18) 121.3738 estimate D2E/DX2 ! ! A36 A(17,18,19) 116.7993 estimate D2E/DX2 ! ! A37 A(17,18,35) 119.3768 estimate D2E/DX2 ! ! A38 A(19,18,35) 123.6532 estimate D2E/DX2 ! ! A39 A(18,19,20) 123.5774 estimate D2E/DX2 ! ! A40 A(3,20,15) 119.0111 estimate D2E/DX2 ! ! A41 A(3,20,19) 121.4134 estimate D2E/DX2 ! ! A42 A(15,20,19) 119.5141 estimate D2E/DX2 ! ! A43 A(14,21,22) 127.9314 estimate D2E/DX2 ! ! A44 A(14,21,36) 117.2323 estimate D2E/DX2 ! ! A45 A(22,21,36) 114.8301 estimate D2E/DX2 ! ! A46 A(1,22,9) 112.5247 estimate D2E/DX2 ! ! A47 A(1,22,21) 125.4182 estimate D2E/DX2 ! ! A48 A(9,22,21) 121.9997 estimate D2E/DX2 ! ! A49 A(1,23,24) 111.4565 estimate D2E/DX2 ! ! A50 A(1,23,37) 120.4376 estimate D2E/DX2 ! ! A51 A(24,23,37) 128.1021 estimate D2E/DX2 ! ! A52 A(9,24,23) 114.6813 estimate D2E/DX2 ! ! A53 A(9,24,25) 119.7034 estimate D2E/DX2 ! ! A54 A(23,24,25) 125.6108 estimate D2E/DX2 ! ! A55 A(24,25,26) 121.8699 estimate D2E/DX2 ! ! A56 A(24,25,30) 119.2289 estimate D2E/DX2 ! ! A57 A(26,25,30) 118.9011 estimate D2E/DX2 ! ! A58 A(25,26,27) 120.8051 estimate D2E/DX2 ! ! A59 A(25,26,38) 120.5203 estimate D2E/DX2 ! ! A60 A(27,26,38) 118.6725 estimate D2E/DX2 ! ! A61 A(26,27,28) 119.8839 estimate D2E/DX2 ! ! A62 A(26,27,39) 120.4332 estimate D2E/DX2 ! ! A63 A(28,27,39) 119.6826 estimate D2E/DX2 ! ! A64 A(27,28,29) 119.7277 estimate D2E/DX2 ! ! A65 A(27,28,31) 120.024 estimate D2E/DX2 ! ! A66 A(29,28,31) 120.2482 estimate D2E/DX2 ! ! A67 A(28,29,30) 119.9624 estimate D2E/DX2 ! ! A68 A(28,29,40) 119.6469 estimate D2E/DX2 ! ! A69 A(30,29,40) 120.3907 estimate D2E/DX2 ! ! A70 A(25,30,29) 120.7192 estimate D2E/DX2 ! ! A71 A(25,30,41) 118.7771 estimate D2E/DX2 ! ! A72 A(29,30,41) 120.5037 estimate D2E/DX2 ! ! A73 L(10,31,28,39,-1) 179.9073 estimate D2E/DX2 ! ! A74 L(10,31,28,39,-2) 179.9804 estimate D2E/DX2 ! ! D1 D(23,1,22,9) -0.2183 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 177.0586 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.228 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 179.1195 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -167.0377 estimate D2E/DX2 ! ! D6 D(5,4,14,15) -47.4368 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 71.1364 estimate D2E/DX2 ! ! D8 D(12,6,11,7) 0.1869 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.7615 estimate D2E/DX2 ! ! D10 D(11,6,12,8) -0.3391 estimate D2E/DX2 ! ! D11 D(11,6,12,33) 179.5503 estimate D2E/DX2 ! ! D12 D(11,7,8,12) -0.2521 estimate D2E/DX2 ! ! D13 D(11,7,8,13) -178.0633 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.0394 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.5428 estimate D2E/DX2 ! ! D16 D(7,8,12,6) 0.394 estimate D2E/DX2 ! ! D17 D(7,8,12,33) -179.5007 estimate D2E/DX2 ! ! D18 D(13,8,12,6) 177.948 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -1.9467 estimate D2E/DX2 ! ! D20 D(7,8,13,14) 102.2645 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -18.9703 estimate D2E/DX2 ! ! D22 D(7,8,13,43) -137.8631 estimate D2E/DX2 ! ! D23 D(12,8,13,14) -75.0583 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 163.707 estimate D2E/DX2 ! ! D25 D(12,8,13,43) 44.8142 estimate D2E/DX2 ! ! D26 D(24,9,22,1) 0.6214 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -176.7619 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.8181 estimate D2E/DX2 ! ! D29 D(22,9,24,25) 179.9133 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 65.4506 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -54.6609 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -172.8967 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -174.7886 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 65.0999 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -53.1359 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -55.4712 estimate D2E/DX2 ! ! D37 D(43,13,14,15) -175.5827 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 66.1815 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -3.916 estimate D2E/DX2 ! ! D40 D(4,14,15,20) 179.8165 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 112.4365 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -63.831 estimate D2E/DX2 ! ! D43 D(21,14,15,16) -125.8004 estimate D2E/DX2 ! ! D44 D(21,14,15,20) 57.9321 estimate D2E/DX2 ! ! D45 D(4,14,21,22) 6.8414 estimate D2E/DX2 ! ! D46 D(4,14,21,36) -172.2005 estimate D2E/DX2 ! ! D47 D(13,14,21,22) -110.8873 estimate D2E/DX2 ! ! D48 D(13,14,21,36) 70.0709 estimate D2E/DX2 ! ! D49 D(15,14,21,22) 128.3707 estimate D2E/DX2 ! ! D50 D(15,14,21,36) -50.6712 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -177.8068 estimate D2E/DX2 ! ! D52 D(14,15,16,34) -2.6743 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -1.4456 estimate D2E/DX2 ! ! D54 D(20,15,16,34) 173.6868 estimate D2E/DX2 ! ! D55 D(14,15,20,3) 3.7551 estimate D2E/DX2 ! ! D56 D(14,15,20,19) -179.0539 estimate D2E/DX2 ! ! D57 D(16,15,20,3) -172.5491 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 4.6419 estimate D2E/DX2 ! ! D59 D(15,16,17,2) -179.745 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -3.8124 estimate D2E/DX2 ! ! D61 D(34,16,17,2) 4.9419 estimate D2E/DX2 ! ! D62 D(34,16,17,18) -179.1255 estimate D2E/DX2 ! ! D63 D(2,17,18,19) -178.4313 estimate D2E/DX2 ! ! D64 D(2,17,18,35) 6.1436 estimate D2E/DX2 ! ! D65 D(16,17,18,19) 5.6813 estimate D2E/DX2 ! ! D66 D(16,17,18,35) -169.7438 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -2.4131 estimate D2E/DX2 ! ! D68 D(35,18,19,20) 172.7971 estimate D2E/DX2 ! ! D69 D(18,19,20,3) 174.3986 estimate D2E/DX2 ! ! D70 D(18,19,20,15) -2.7229 estimate D2E/DX2 ! ! D71 D(14,21,22,1) 4.3812 estimate D2E/DX2 ! ! D72 D(14,21,22,9) -178.5851 estimate D2E/DX2 ! ! D73 D(36,21,22,1) -176.5575 estimate D2E/DX2 ! ! D74 D(36,21,22,9) 0.4762 estimate D2E/DX2 ! ! D75 D(1,23,24,9) 0.6434 estimate D2E/DX2 ! ! D76 D(1,23,24,25) 179.862 estimate D2E/DX2 ! ! D77 D(37,23,24,9) -178.6417 estimate D2E/DX2 ! ! D78 D(37,23,24,25) 0.5769 estimate D2E/DX2 ! ! D79 D(9,24,25,26) -174.6011 estimate D2E/DX2 ! ! D80 D(9,24,25,30) 5.3468 estimate D2E/DX2 ! ! D81 D(23,24,25,26) 6.2163 estimate D2E/DX2 ! ! D82 D(23,24,25,30) -173.8358 estimate D2E/DX2 ! ! D83 D(24,25,26,27) -179.7881 estimate D2E/DX2 ! ! D84 D(24,25,26,38) 0.7514 estimate D2E/DX2 ! ! D85 D(30,25,26,27) 0.2638 estimate D2E/DX2 ! ! D86 D(30,25,26,38) -179.1966 estimate D2E/DX2 ! ! D87 D(24,25,30,29) 179.7972 estimate D2E/DX2 ! ! D88 D(24,25,30,41) -0.1694 estimate D2E/DX2 ! ! D89 D(26,25,30,29) -0.2533 estimate D2E/DX2 ! ! D90 D(26,25,30,41) 179.7801 estimate D2E/DX2 ! ! D91 D(25,26,27,28) -0.0858 estimate D2E/DX2 ! ! D92 D(25,26,27,39) -179.9005 estimate D2E/DX2 ! ! D93 D(38,26,27,28) 179.3844 estimate D2E/DX2 ! ! D94 D(38,26,27,39) -0.4303 estimate D2E/DX2 ! ! D95 D(26,27,28,29) -0.1062 estimate D2E/DX2 ! ! D96 D(26,27,28,31) 179.9936 estimate D2E/DX2 ! ! D97 D(39,27,28,29) 179.7099 estimate D2E/DX2 ! ! D98 D(39,27,28,31) -0.1903 estimate D2E/DX2 ! ! D99 D(27,28,29,30) 0.1164 estimate D2E/DX2 ! ! D100 D(27,28,29,40) -179.9258 estimate D2E/DX2 ! ! D101 D(31,28,29,30) -179.9836 estimate D2E/DX2 ! ! D102 D(31,28,29,40) -0.0258 estimate D2E/DX2 ! ! D103 D(28,29,30,25) 0.0652 estimate D2E/DX2 ! ! D104 D(28,29,30,41) -179.9688 estimate D2E/DX2 ! ! D105 D(40,29,30,25) -179.8923 estimate D2E/DX2 ! ! D106 D(40,29,30,41) 0.0738 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 2.189012 5.340162 7.725505 2 9 0 -0.300986 7.420440 1.427433 3 9 0 2.952645 10.184922 4.815335 4 8 0 2.705631 5.933471 5.043881 5 1 0 1.748770 5.774076 5.035791 6 7 0 5.140423 6.089493 1.602109 7 7 0 4.922048 8.147382 2.525275 8 7 0 4.744597 7.184230 3.458126 9 7 0 1.885088 7.709602 8.759786 10 7 0 -0.106376 9.177122 15.951653 11 6 0 5.155724 7.438710 1.436460 12 6 0 4.873950 5.967718 2.885764 13 6 0 4.418212 7.529920 4.816223 14 6 0 2.919122 7.327173 5.142913 15 6 0 2.022237 8.114808 4.121036 16 6 0 1.220537 7.412958 3.214843 17 6 0 0.464467 8.111595 2.283369 18 6 0 0.423965 9.510826 2.279524 19 6 0 1.255780 10.155323 3.157005 20 6 0 2.063543 9.508223 4.043281 21 6 0 2.568592 7.841723 6.480567 22 6 0 2.207987 7.115237 7.606284 23 6 0 1.743652 5.486715 9.359967 24 6 0 1.635284 6.823424 9.741147 25 6 0 1.265700 7.304991 11.081965 26 6 0 1.104505 6.429422 12.164223 27 6 0 0.751762 6.906522 13.416716 28 6 0 0.554110 8.280529 13.610398 29 6 0 0.716953 9.164615 12.534869 30 6 0 1.069599 8.677951 11.286213 31 6 0 0.189894 8.776137 14.901660 32 1 0 5.351607 7.914513 0.484840 33 1 0 4.764473 5.045946 3.439632 34 1 0 1.226536 6.330384 3.162325 35 1 0 -0.303001 10.022414 1.650735 36 1 0 2.574387 8.918107 6.615594 37 1 0 1.571759 4.604825 9.962293 38 1 0 1.262617 5.362490 12.038662 39 1 0 0.630109 6.223218 14.251015 40 1 0 0.564750 10.228484 12.686609 41 1 0 1.198422 9.354222 10.447972 42 1 0 4.691397 8.574155 4.960094 43 1 0 4.995517 6.901821 5.501906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.084727 0.000000 3 F 5.702975 5.450354 0.000000 4 O 2.794641 4.932496 4.264749 0.000000 5 H 2.759829 4.464556 4.577497 0.970080 0.000000 6 N 6.838735 5.604540 5.646568 4.218809 4.836628 7 N 6.510942 5.386445 3.643418 4.019612 4.690945 8 N 5.304915 5.444026 3.749301 2.869913 3.667771 9 N 2.603143 7.656757 4.777612 4.199510 4.199164 10 N 9.362723 14.631363 11.592707 11.722122 11.583537 11 C 7.263427 5.456748 4.879758 4.613262 5.228147 12 C 5.570082 5.569299 5.019907 3.059452 3.798271 13 C 4.269461 5.810913 3.032643 2.352320 3.202674 14 C 3.339320 4.917579 2.876658 1.413432 1.947642 15 C 4.551777 3.624225 2.373411 2.465137 2.527961 16 C 5.057717 2.347322 3.639445 2.782043 2.506156 17 C 6.346002 1.340239 4.111030 4.169828 3.832657 18 C 7.082975 2.370934 3.644031 5.064103 4.828604 19 C 6.702827 3.590895 2.372822 4.846277 4.792515 20 C 5.563025 4.097865 1.358120 3.767271 3.876598 21 C 2.819886 5.826330 2.900185 2.392545 2.652291 22 C 1.779175 6.675799 4.215077 2.865332 2.935477 23 C 1.700379 8.416943 6.647443 4.444501 4.333717 24 C 2.563102 8.557068 6.107269 4.899180 4.822280 25 C 3.997359 9.781504 7.100031 6.357116 6.255660 26 C 4.697325 10.873646 8.457278 7.314974 7.187426 27 C 6.075282 12.046381 9.464436 8.652676 8.515654 28 C 6.778689 12.243185 9.313045 9.139088 9.012958 29 C 6.318495 11.289530 8.101268 8.397025 8.294370 30 C 5.007251 10.032715 6.905728 7.012523 6.925427 31 C 8.203633 13.551150 10.552318 10.563403 10.429661 32 H 8.310025 5.751904 5.446372 5.631214 6.186522 33 H 5.008819 5.945254 5.619996 2.756836 3.488891 34 H 4.767548 2.555660 4.535345 2.426008 2.022889 35 H 8.064518 2.611539 4.543163 6.106125 5.806612 36 H 3.765914 6.117826 2.233569 3.375731 3.614188 37 H 2.434120 9.180343 7.715925 5.219362 5.066449 38 H 4.411579 10.921456 8.848079 7.164864 7.031781 39 H 6.766997 12.912960 10.493871 9.442619 9.293734 40 H 7.151676 11.636308 8.225624 9.024511 8.931891 41 H 4.950331 9.346543 5.957681 6.570952 6.512452 42 H 4.936410 6.223716 2.374612 3.305072 4.062662 43 H 3.906359 6.702480 3.927271 2.528056 3.468492 6 7 8 9 10 6 N 0.000000 7 N 2.266016 0.000000 8 N 2.190873 1.352539 0.000000 9 N 8.028343 6.948662 6.046520 0.000000 10 N 15.587552 14.374040 13.549604 7.605425 0.000000 11 C 1.359434 1.319977 2.078682 8.025057 15.537136 12 C 1.316665 2.209797 1.350641 6.817007 14.346476 13 C 3.595406 2.425604 1.438908 4.690490 12.131899 14 C 4.359280 3.396540 2.488232 3.781170 11.375623 15 C 4.491100 3.310048 2.952401 4.658434 12.067436 16 C 4.440493 3.836153 3.539845 5.592497 12.926690 17 C 5.139803 4.464284 4.534266 6.642570 13.721632 18 C 5.865951 4.706604 5.046782 6.882811 13.686480 19 C 5.834306 4.227580 4.592375 6.145627 12.904083 20 C 5.207132 3.511023 3.596026 5.050971 12.108984 21 C 5.786534 4.612648 3.781857 2.383164 9.931778 22 C 6.760285 5.852188 4.862753 1.337199 8.902406 23 C 8.490333 7.993395 6.835127 2.306826 7.777662 24 C 8.892052 8.038936 7.019570 1.345653 6.866124 25 C 10.313030 9.343203 8.380944 2.437184 5.394565 26 C 11.312048 10.508774 9.466580 3.719995 4.833292 27 C 12.629838 11.728363 10.732817 4.859667 3.509691 28 C 13.039705 11.915392 11.037694 5.062203 2.592604 29 C 12.188056 10.904566 10.125764 4.211040 3.514604 30 C 10.819131 9.585244 8.775862 2.825873 4.837191 31 C 14.443125 13.265124 12.419096 6.460170 1.162347 32 H 2.150253 2.098124 3.121250 8.974044 16.450108 33 H 2.146350 3.237249 2.138456 6.609838 14.047863 34 H 4.220286 4.167028 3.632259 5.802370 13.169946 35 H 6.715735 5.619760 6.066317 7.789444 14.327227 36 H 6.302430 4.778728 4.205442 2.556008 9.716768 37 H 9.210444 8.892884 7.682735 3.344225 7.719745 38 H 11.157399 10.566532 9.437612 4.080127 5.633565 39 H 13.429655 12.633928 11.590471 5.825625 3.487138 40 H 12.685983 11.250322 10.578445 4.848505 3.495180 41 H 10.219937 8.836910 8.132784 2.454844 5.659008 42 H 4.201337 2.482676 2.047103 4.802133 12.008187 43 H 3.986137 3.227561 2.078401 4.576140 11.849199 11 12 13 14 15 11 C 0.000000 12 C 2.084154 0.000000 13 C 3.460497 2.524845 0.000000 14 C 4.330430 3.280883 1.547612 0.000000 15 C 4.181244 3.777322 2.562435 1.571307 0.000000 16 C 4.318449 3.942644 3.578159 2.570993 1.398750 17 C 4.814345 4.939902 4.731363 3.849369 2.409082 18 C 5.233924 5.720446 5.129604 4.380998 2.809716 19 C 5.054683 5.540827 4.432462 3.835227 2.383383 20 C 4.543125 4.666199 3.171055 2.588085 1.396194 21 C 5.683193 4.663601 2.507660 1.475449 2.437307 22 C 6.845474 5.541432 3.583503 2.572708 3.630509 23 C 8.845026 7.207318 5.654517 4.748954 5.867783 24 C 9.041012 7.630037 5.700763 4.800600 5.779537 25 C 10.401247 9.054583 7.017724 6.164952 7.048594 26 C 11.511557 10.025552 8.135407 7.307365 8.268955 27 C 12.775157 11.347896 9.370163 8.563306 9.459584 28 C 13.041790 11.791009 9.634947 8.843103 9.603689 29 C 12.077091 10.982076 8.714875 7.928856 8.578954 30 C 10.735445 9.611763 7.375090 6.556331 7.250132 31 C 14.413875 13.198839 11.006715 10.236275 10.955213 32 H 1.081822 3.127715 4.447473 5.287683 4.934242 33 H 3.145011 1.080934 2.860948 3.392710 4.171580 34 H 4.432326 3.675818 3.789599 2.789474 2.176335 35 H 6.043105 6.690791 6.206665 5.462756 3.892053 36 H 5.972884 5.282463 2.926515 2.195154 2.678242 37 H 9.672928 7.927118 6.568144 5.696753 6.829582 38 H 11.483626 9.858173 8.174299 7.359031 8.416714 39 H 13.644465 12.134430 10.250488 9.455994 10.398683 40 H 12.466986 11.523016 9.169209 8.418315 8.942088 41 H 10.026803 9.064486 6.738822 5.934087 6.499611 42 H 3.731063 3.336118 1.088924 2.174706 2.835389 43 H 4.103872 2.780562 1.094509 2.149701 3.495502 16 17 18 19 20 16 C 0.000000 17 C 1.388301 0.000000 18 C 2.431131 1.399822 0.000000 19 C 2.743201 2.359288 1.370133 0.000000 20 C 2.405640 2.757699 2.408124 1.362609 0.000000 21 C 3.558939 4.702834 5.003408 4.257028 2.995440 22 C 4.510926 5.689114 6.107041 5.472194 4.294443 23 C 6.461162 7.655361 8.250316 7.778860 6.673980 24 C 6.565989 7.658241 8.022795 7.388944 6.313258 25 C 7.867992 8.871746 9.113572 8.421964 7.418481 26 C 9.004011 10.043437 10.376197 9.748600 8.737761 27 C 10.225187 11.202060 11.442329 10.773598 9.815849 28 C 10.452960 11.328643 11.398214 10.643337 9.762958 29 C 9.496567 10.308533 10.265369 9.445431 8.604559 30 C 8.171291 9.040915 9.068129 8.264461 7.357808 31 C 11.811104 12.638761 12.645666 11.873297 11.043138 32 H 4.976968 5.211304 5.481857 5.379358 5.100370 33 H 4.267641 5.406034 6.334115 6.204558 5.250841 34 H 1.083864 2.127446 3.396862 3.825054 3.402253 35 H 3.402479 2.154173 1.088842 2.171707 3.404291 36 H 3.957713 4.885734 4.876180 3.902725 2.688121 37 H 7.316902 8.514071 9.187558 8.787481 7.701939 38 H 9.059027 10.166630 10.637331 10.092330 9.041831 39 H 11.115808 12.116846 12.416419 11.786856 10.818679 40 H 9.903110 10.616905 10.432750 9.554906 8.801834 41 H 7.489135 8.291173 8.206574 7.335070 6.464690 42 H 4.054769 5.024515 5.125796 4.189831 2.935753 43 H 4.443241 5.687965 6.171689 5.483564 4.185378 21 22 23 24 25 21 C 0.000000 22 C 1.387464 0.000000 23 C 3.810188 2.437846 0.000000 24 C 3.541099 2.229525 1.394214 0.000000 25 C 4.812325 3.606143 2.549479 1.471833 0.000000 26 C 6.036728 4.739496 3.026724 2.511625 1.401388 27 C 7.230881 5.993770 4.410999 3.781180 2.423628 28 C 7.421939 6.335819 5.223655 4.273546 2.801965 29 C 6.467858 5.542029 4.965991 3.758908 2.422861 30 C 5.102988 4.156907 3.787975 2.479213 1.401853 31 C 8.800349 7.749439 6.629089 5.703782 4.232222 32 H 6.610538 7.825353 9.883290 10.033980 11.373883 33 H 4.678199 5.308350 6.661081 7.256745 8.703445 34 H 3.885356 4.618226 6.276142 6.609922 7.979479 35 H 6.027332 7.086981 9.175708 8.913207 9.939482 36 H 1.084836 2.089511 4.471706 3.877975 4.925777 37 H 4.857324 3.501105 1.081699 2.230498 2.939087 38 H 6.224515 4.859200 2.724378 2.748051 2.165315 39 H 8.170504 6.887514 5.069987 4.659349 3.408385 40 H 6.944564 6.180796 5.911068 4.627767 3.407789 41 H 4.461538 3.755991 4.054459 2.663717 2.146118 42 H 2.711936 3.911277 6.130283 5.938296 7.129059 43 H 2.780496 3.499182 5.240399 5.410035 6.723923 26 27 28 29 30 26 C 0.000000 27 C 1.385926 0.000000 28 C 2.412665 1.401597 0.000000 29 C 2.787267 2.424428 1.401745 0.000000 30 C 2.414126 2.788911 2.413609 1.385764 0.000000 31 C 3.719831 2.452797 1.430258 2.455688 3.722228 32 H 12.516044 13.762559 13.979636 12.970966 11.644230 33 H 9.561792 10.913560 11.473193 10.773541 9.402786 34 H 9.003270 10.281531 10.649763 9.804954 8.457734 35 H 11.199290 12.217185 12.116202 10.965423 9.825174 36 H 6.256308 7.322820 7.308578 6.208755 4.912916 37 H 2.897581 4.231222 5.277791 5.304764 4.312225 38 H 1.085868 2.131676 3.389290 3.872999 3.405248 39 H 2.149947 1.085246 2.156083 3.406540 3.874134 40 H 3.872608 3.406385 2.155929 1.085361 2.149450 41 H 3.392461 3.873523 3.401308 2.150094 1.084705 42 H 8.328574 9.477140 9.593285 8.574501 7.290266 43 H 7.729787 8.980740 9.347437 8.537501 7.212883 31 32 33 34 35 31 C 0.000000 32 H 15.337222 0.000000 33 H 12.892602 4.159832 0.000000 34 H 12.036126 5.166682 3.774080 0.000000 35 H 13.318527 6.146312 7.324253 4.272642 0.000000 36 H 8.623506 6.804873 5.465971 4.520849 5.843687 37 H 6.611107 10.726761 7.275515 7.023980 10.096880 38 H 4.582628 12.518924 9.290130 8.929025 11.492392 39 H 2.671053 14.651300 11.634644 11.105236 13.193621 40 H 2.675122 13.309832 11.401884 10.312378 11.071855 41 H 4.602896 10.889706 8.966314 7.888285 8.949421 42 H 10.915084 4.571532 3.842578 4.502415 6.163872 43 H 10.722054 5.130623 2.783995 4.472739 7.255612 36 37 38 39 40 36 H 0.000000 37 H 5.550681 0.000000 38 H 6.616103 2.231800 0.000000 39 H 8.327202 4.679641 2.456710 0.000000 40 H 6.527860 6.329416 4.958301 4.300441 0.000000 41 H 4.095192 4.788741 4.297481 4.958760 2.485432 42 H 2.709375 7.107019 8.495731 10.408755 8.914317 43 H 3.341793 6.073991 7.683311 9.801234 9.072946 41 42 43 41 H 0.000000 42 H 6.551808 0.000000 43 H 6.700431 1.784026 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3171642 0.0581845 0.0550797 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.9699244589 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 37382700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 965. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3226 1062. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 965. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 945 574. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53264672 A.U. after 19 cycles NFock= 19 Conv=0.66D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04093 -24.76171 -24.76133 -19.24174 -14.46683 Alpha occ. eigenvalues -- -14.40670 -14.39640 -14.38187 -14.36437 -10.32983 Alpha occ. eigenvalues -- -10.31712 -10.30711 -10.30174 -10.29469 -10.29002 Alpha occ. eigenvalues -- -10.27910 -10.27873 -10.27598 -10.27548 -10.26546 Alpha occ. eigenvalues -- -10.26371 -10.25987 -10.25683 -10.25378 -10.25208 Alpha occ. eigenvalues -- -10.25044 -10.24405 -10.23468 -10.22950 -10.21651 Alpha occ. eigenvalues -- -8.05623 -6.00260 -5.99892 -5.99655 -1.25006 Alpha occ. eigenvalues -- -1.24507 -1.11057 -1.09799 -1.02305 -0.93741 Alpha occ. eigenvalues -- -0.93316 -0.91083 -0.89675 -0.87085 -0.85659 Alpha occ. eigenvalues -- -0.85538 -0.82896 -0.79707 -0.79527 -0.77148 Alpha occ. eigenvalues -- -0.76466 -0.73936 -0.69135 -0.68019 -0.65410 Alpha occ. eigenvalues -- -0.65069 -0.63645 -0.63100 -0.62047 -0.60989 Alpha occ. eigenvalues -- -0.59566 -0.58656 -0.56982 -0.56186 -0.55394 Alpha occ. eigenvalues -- -0.54365 -0.53454 -0.52094 -0.51639 -0.50872 Alpha occ. eigenvalues -- -0.49537 -0.48511 -0.48223 -0.47633 -0.47420 Alpha occ. eigenvalues -- -0.46754 -0.46057 -0.45800 -0.45097 -0.44958 Alpha occ. eigenvalues -- -0.44282 -0.43843 -0.43344 -0.42877 -0.42567 Alpha occ. eigenvalues -- -0.41996 -0.40315 -0.40047 -0.39002 -0.38615 Alpha occ. eigenvalues -- -0.38027 -0.37884 -0.37566 -0.36457 -0.35094 Alpha occ. eigenvalues -- -0.34270 -0.33707 -0.33450 -0.32685 -0.31901 Alpha occ. eigenvalues -- -0.30366 -0.29354 -0.29098 -0.27966 -0.27281 Alpha occ. eigenvalues -- -0.26877 -0.24899 -0.19681 Alpha virt. eigenvalues -- -0.16055 -0.07936 -0.03222 -0.02242 -0.00476 Alpha virt. eigenvalues -- 0.00088 0.00643 0.00654 0.02859 0.03196 Alpha virt. eigenvalues -- 0.05327 0.05939 0.07725 0.09683 0.09852 Alpha virt. eigenvalues -- 0.10286 0.11134 0.12164 0.13465 0.13763 Alpha virt. eigenvalues -- 0.14384 0.14843 0.15257 0.15881 0.16589 Alpha virt. eigenvalues -- 0.17106 0.17191 0.17437 0.18079 0.18576 Alpha virt. eigenvalues -- 0.19556 0.19956 0.20470 0.21493 0.21994 Alpha virt. eigenvalues -- 0.23012 0.23452 0.24670 0.25229 0.26295 Alpha virt. eigenvalues -- 0.26896 0.28144 0.28914 0.29525 0.30845 Alpha virt. eigenvalues -- 0.31719 0.32424 0.33547 0.34377 0.34926 Alpha virt. eigenvalues -- 0.35799 0.36730 0.38206 0.39805 0.40181 Alpha virt. eigenvalues -- 0.40927 0.43182 0.44039 0.44831 0.46551 Alpha virt. eigenvalues -- 0.47479 0.47999 0.49152 0.49300 0.49627 Alpha virt. eigenvalues -- 0.50208 0.51079 0.52011 0.52826 0.53304 Alpha virt. eigenvalues -- 0.53477 0.53728 0.54061 0.54578 0.55197 Alpha virt. eigenvalues -- 0.55865 0.56133 0.57116 0.57257 0.57368 Alpha virt. eigenvalues -- 0.58274 0.58846 0.59064 0.59605 0.59630 Alpha virt. eigenvalues -- 0.60107 0.61093 0.61861 0.62166 0.62277 Alpha virt. eigenvalues -- 0.63584 0.64090 0.64793 0.65319 0.66061 Alpha virt. eigenvalues -- 0.66135 0.66380 0.66639 0.67120 0.68110 Alpha virt. eigenvalues -- 0.70208 0.70298 0.70606 0.71311 0.72030 Alpha virt. eigenvalues -- 0.72310 0.72662 0.73608 0.74409 0.75438 Alpha virt. eigenvalues -- 0.75866 0.76776 0.77166 0.77466 0.78123 Alpha virt. eigenvalues -- 0.78490 0.78767 0.79417 0.79986 0.80575 Alpha virt. eigenvalues -- 0.81681 0.82198 0.82834 0.82841 0.83366 Alpha virt. eigenvalues -- 0.84173 0.84534 0.85399 0.85722 0.86365 Alpha virt. eigenvalues -- 0.86703 0.87466 0.87861 0.88296 0.88613 Alpha virt. eigenvalues -- 0.89574 0.89878 0.90335 0.91048 0.92202 Alpha virt. eigenvalues -- 0.92628 0.93688 0.94127 0.94817 0.95823 Alpha virt. eigenvalues -- 0.96637 0.97708 0.98577 0.99175 1.00423 Alpha virt. eigenvalues -- 1.00982 1.02239 1.03760 1.05053 1.05654 Alpha virt. eigenvalues -- 1.07284 1.09586 1.10597 1.11168 1.12184 Alpha virt. eigenvalues -- 1.12733 1.14829 1.15841 1.16092 1.17719 Alpha virt. eigenvalues -- 1.19067 1.19863 1.21082 1.21790 1.22174 Alpha virt. eigenvalues -- 1.23251 1.23492 1.24469 1.25219 1.27261 Alpha virt. eigenvalues -- 1.27442 1.28763 1.29678 1.30285 1.31064 Alpha virt. eigenvalues -- 1.31293 1.33308 1.34308 1.34939 1.35323 Alpha virt. eigenvalues -- 1.35893 1.36165 1.36785 1.37391 1.38018 Alpha virt. eigenvalues -- 1.38821 1.39819 1.40530 1.41841 1.42150 Alpha virt. eigenvalues -- 1.43604 1.44062 1.45439 1.46099 1.46895 Alpha virt. eigenvalues -- 1.47221 1.48313 1.49325 1.49549 1.50290 Alpha virt. eigenvalues -- 1.51401 1.51765 1.52787 1.53953 1.54828 Alpha virt. eigenvalues -- 1.57103 1.58192 1.60984 1.61704 1.63624 Alpha virt. eigenvalues -- 1.66114 1.66496 1.68395 1.69923 1.71403 Alpha virt. eigenvalues -- 1.72157 1.74308 1.74969 1.76016 1.76470 Alpha virt. eigenvalues -- 1.76633 1.78076 1.78777 1.79494 1.80320 Alpha virt. eigenvalues -- 1.81104 1.81657 1.82785 1.83004 1.83802 Alpha virt. eigenvalues -- 1.84976 1.86281 1.87244 1.87920 1.88133 Alpha virt. eigenvalues -- 1.88465 1.90649 1.90779 1.91438 1.91776 Alpha virt. eigenvalues -- 1.92602 1.92800 1.94176 1.94543 1.95251 Alpha virt. eigenvalues -- 1.95713 1.96386 1.96540 1.97742 1.99272 Alpha virt. eigenvalues -- 1.99977 2.00892 2.01957 2.02177 2.02816 Alpha virt. eigenvalues -- 2.04183 2.04749 2.05553 2.05687 2.06623 Alpha virt. eigenvalues -- 2.08073 2.08737 2.09526 2.10169 2.10975 Alpha virt. eigenvalues -- 2.12265 2.12757 2.14766 2.15765 2.16432 Alpha virt. eigenvalues -- 2.18670 2.19556 2.21565 2.22343 2.23761 Alpha virt. eigenvalues -- 2.24130 2.25200 2.25917 2.27244 2.27912 Alpha virt. eigenvalues -- 2.28034 2.29573 2.30181 2.30712 2.30946 Alpha virt. eigenvalues -- 2.31923 2.32264 2.33849 2.35318 2.36041 Alpha virt. eigenvalues -- 2.37366 2.38258 2.38472 2.39192 2.39742 Alpha virt. eigenvalues -- 2.40804 2.42413 2.43106 2.44145 2.44775 Alpha virt. eigenvalues -- 2.46821 2.47254 2.47675 2.48856 2.49210 Alpha virt. eigenvalues -- 2.49624 2.51037 2.51510 2.52644 2.53071 Alpha virt. eigenvalues -- 2.54683 2.55016 2.56523 2.57743 2.59310 Alpha virt. eigenvalues -- 2.59595 2.60414 2.61227 2.62587 2.63198 Alpha virt. eigenvalues -- 2.63508 2.63600 2.63864 2.65485 2.66213 Alpha virt. eigenvalues -- 2.67053 2.68155 2.69446 2.70036 2.70498 Alpha virt. eigenvalues -- 2.71743 2.74242 2.76406 2.76988 2.78389 Alpha virt. eigenvalues -- 2.80546 2.81736 2.82612 2.83039 2.83168 Alpha virt. eigenvalues -- 2.84652 2.87073 2.88831 2.90429 2.93318 Alpha virt. eigenvalues -- 2.95098 2.95553 2.97270 2.98566 3.04173 Alpha virt. eigenvalues -- 3.04595 3.06391 3.07437 3.08976 3.12410 Alpha virt. eigenvalues -- 3.14314 3.16472 3.18145 3.18811 3.21152 Alpha virt. eigenvalues -- 3.24704 3.26357 3.30400 3.32867 3.35482 Alpha virt. eigenvalues -- 3.38624 3.40694 3.41823 3.43339 3.44708 Alpha virt. eigenvalues -- 3.48947 3.50712 3.51303 3.57191 3.67361 Alpha virt. eigenvalues -- 3.79928 3.83216 3.94709 4.03952 4.04796 Alpha virt. eigenvalues -- 4.05980 4.08883 4.11380 4.12840 4.14847 Alpha virt. eigenvalues -- 4.15159 4.17253 4.18799 4.22238 4.22889 Alpha virt. eigenvalues -- 4.28917 4.32584 4.34375 4.38429 4.41697 Alpha virt. eigenvalues -- 4.42347 4.43182 4.47078 4.53652 4.62798 Alpha virt. eigenvalues -- 4.64878 4.71018 4.78487 4.90587 5.24370 Alpha virt. eigenvalues -- 5.57328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.288826 -0.000000 -0.000003 0.022471 -0.000593 0.000000 2 F -0.000000 9.089961 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.121221 0.000009 0.000001 -0.000000 4 O 0.022471 0.000000 0.000009 8.208208 0.285311 -0.000042 5 H -0.000593 0.000000 0.000001 0.285311 0.388906 0.000003 6 N 0.000000 0.000000 -0.000000 -0.000042 0.000003 6.750641 7 N 0.000000 0.000000 -0.000074 0.000105 0.000002 -0.065086 8 N -0.000035 -0.000000 -0.000328 -0.001922 -0.000213 -0.076344 9 N -0.074054 -0.000000 -0.000006 0.000243 0.000002 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000006 0.000005 0.000001 0.447010 12 C 0.000002 -0.000000 -0.000008 0.003599 -0.000300 0.507997 13 C -0.000041 0.000000 -0.002809 -0.068054 0.008634 0.005657 14 C -0.002489 -0.000019 -0.001402 0.195703 -0.025389 -0.000046 15 C 0.000905 0.004224 -0.062798 -0.035777 -0.005231 -0.000084 16 C -0.000022 -0.040317 0.002146 -0.004192 0.004345 -0.000217 17 C -0.000009 0.277875 0.000050 0.000943 -0.000054 -0.000013 18 C 0.000001 -0.042315 0.002005 -0.000008 -0.000035 0.000000 19 C -0.000003 0.004198 -0.039519 -0.000087 0.000013 0.000001 20 C -0.000069 0.000071 0.254631 0.002519 0.000421 0.000011 21 C -0.076911 0.000000 -0.002498 -0.055545 -0.004008 -0.000000 22 C 0.262207 0.000000 0.000746 -0.008302 0.001407 0.000000 23 C 0.297317 0.000000 0.000000 0.000597 -0.000176 0.000000 24 C -0.074527 0.000000 -0.000000 0.000025 -0.000002 0.000000 25 C 0.001880 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000145 -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 0.000150 -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 -0.042169 33 H 0.000034 -0.000000 0.000000 0.004147 -0.000151 -0.030435 34 H -0.000069 -0.000686 -0.000013 0.008156 0.000524 0.000013 35 H -0.000000 -0.000004 -0.000007 -0.000000 -0.000000 0.000000 36 H 0.004454 -0.000000 0.017545 0.002710 -0.000033 -0.000000 37 H -0.027910 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 0.000097 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000022 -0.000000 0.012105 0.002863 -0.000205 -0.000168 43 H 0.001005 -0.000000 0.000127 -0.001520 -0.000303 0.000114 7 8 9 10 11 12 1 S 0.000000 -0.000035 -0.074054 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000074 -0.000328 -0.000006 0.000000 0.000006 -0.000008 4 O 0.000105 -0.001922 0.000243 0.000000 0.000005 0.003599 5 H 0.000002 -0.000213 0.000002 0.000000 0.000001 -0.000300 6 N -0.065086 -0.076344 -0.000000 0.000000 0.447010 0.507997 7 N 6.794963 0.274201 -0.000000 0.000000 0.464340 -0.103267 8 N 0.274201 6.768377 0.000000 0.000000 -0.113633 0.365280 9 N -0.000000 0.000000 6.943250 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.723516 0.000000 0.000000 11 C 0.464340 -0.113633 0.000000 0.000000 4.715549 -0.125394 12 C -0.103267 0.365280 -0.000000 0.000000 -0.125394 4.711088 13 C -0.053190 0.232168 -0.000023 -0.000000 0.009365 -0.041668 14 C -0.001559 -0.044791 0.002680 -0.000000 -0.000072 -0.001672 15 C 0.001046 -0.005677 -0.000075 -0.000000 0.000342 0.000269 16 C -0.000709 0.004114 0.000000 0.000000 0.000164 0.001740 17 C 0.000045 -0.000134 -0.000000 0.000000 0.000090 0.000018 18 C -0.000045 0.000031 0.000000 0.000000 -0.000003 0.000002 19 C -0.000051 -0.000231 -0.000001 0.000000 -0.000008 -0.000013 20 C 0.003390 -0.001914 -0.000021 0.000000 0.000057 -0.000030 21 C -0.000119 0.004936 -0.049767 0.000000 -0.000000 0.000247 22 C -0.000001 -0.000007 0.379768 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.113356 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.458888 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.063804 0.000012 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005076 -0.000087 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000120 -0.000150 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000005 -0.096695 0.000000 0.000000 29 C -0.000000 0.000000 0.000657 -0.000065 0.000000 -0.000000 30 C -0.000000 0.000000 -0.010038 -0.000086 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.878456 0.000000 0.000000 32 H -0.049027 0.005522 -0.000000 0.000000 0.404533 0.006182 33 H 0.002931 -0.043231 -0.000000 0.000000 0.005854 0.391390 34 H -0.000050 0.000152 0.000000 0.000000 -0.000011 0.000693 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000007 0.000026 0.000807 -0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.003941 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000014 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000547 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000513 -0.000000 0.000000 41 H -0.000000 0.000000 0.015988 -0.000000 0.000000 0.000000 42 H 0.004895 -0.028703 0.000002 0.000000 -0.000092 0.003854 43 H 0.002593 -0.037229 -0.000025 0.000000 -0.000219 -0.000803 13 14 15 16 17 18 1 S -0.000041 -0.002489 0.000905 -0.000022 -0.000009 0.000001 2 F 0.000000 -0.000019 0.004224 -0.040317 0.277875 -0.042315 3 F -0.002809 -0.001402 -0.062798 0.002146 0.000050 0.002005 4 O -0.068054 0.195703 -0.035777 -0.004192 0.000943 -0.000008 5 H 0.008634 -0.025389 -0.005231 0.004345 -0.000054 -0.000035 6 N 0.005657 -0.000046 -0.000084 -0.000217 -0.000013 0.000000 7 N -0.053190 -0.001559 0.001046 -0.000709 0.000045 -0.000045 8 N 0.232168 -0.044791 -0.005677 0.004114 -0.000134 0.000031 9 N -0.000023 0.002680 -0.000075 0.000000 -0.000000 0.000000 10 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.009365 -0.000072 0.000342 0.000164 0.000090 -0.000003 12 C -0.041668 -0.001672 0.000269 0.001740 0.000018 0.000002 13 C 5.045696 0.339862 -0.079702 -0.007189 -0.000036 -0.000048 14 C 0.339862 4.994995 0.229388 -0.043195 0.004130 -0.000280 15 C -0.079702 0.229388 5.292164 0.428585 -0.022342 -0.016172 16 C -0.007189 -0.043195 0.428585 5.217421 0.487728 -0.086189 17 C -0.000036 0.004130 -0.022342 0.487728 4.511112 0.491431 18 C -0.000048 -0.000280 -0.016172 -0.086189 0.491431 5.081959 19 C 0.000845 0.008194 -0.066816 -0.059213 -0.021344 0.470348 20 C 0.000624 -0.043890 0.474480 -0.041544 -0.025201 -0.057398 21 C -0.076103 0.371445 -0.072573 0.001262 0.000069 -0.000138 22 C -0.001374 -0.027185 0.001540 0.000142 -0.000004 -0.000002 23 C -0.000002 0.000052 0.000007 -0.000001 -0.000000 -0.000000 24 C 0.000004 -0.000171 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 -0.000133 0.000003 0.000003 0.000005 0.000001 0.000000 33 H 0.002217 -0.000273 0.000092 0.000043 0.000000 0.000000 34 H -0.000740 -0.009173 -0.043637 0.358781 -0.016996 0.006082 35 H 0.000001 0.000012 0.000522 0.005052 -0.042884 0.367150 36 H -0.001274 -0.024372 -0.009152 -0.000225 0.000010 -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 0.373816 -0.029450 -0.005998 0.000064 0.000011 -0.000010 43 H 0.385422 -0.041599 0.005945 0.000014 -0.000000 0.000000 19 20 21 22 23 24 1 S -0.000003 -0.000069 -0.076911 0.262207 0.297317 -0.074527 2 F 0.004198 0.000071 0.000000 0.000000 0.000000 0.000000 3 F -0.039519 0.254631 -0.002498 0.000746 0.000000 -0.000000 4 O -0.000087 0.002519 -0.055545 -0.008302 0.000597 0.000025 5 H 0.000013 0.000421 -0.004008 0.001407 -0.000176 -0.000002 6 N 0.000001 0.000011 -0.000000 0.000000 0.000000 0.000000 7 N -0.000051 0.003390 -0.000119 -0.000001 -0.000000 -0.000000 8 N -0.000231 -0.001914 0.004936 -0.000007 -0.000000 -0.000000 9 N -0.000001 -0.000021 -0.049767 0.379768 -0.113356 0.458888 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.000008 0.000057 -0.000000 -0.000000 -0.000000 -0.000000 12 C -0.000013 -0.000030 0.000247 -0.000002 -0.000000 -0.000000 13 C 0.000845 0.000624 -0.076103 -0.001374 -0.000002 0.000004 14 C 0.008194 -0.043890 0.371445 -0.027185 0.000052 -0.000171 15 C -0.066816 0.474480 -0.072573 0.001540 0.000007 0.000003 16 C -0.059213 -0.041544 0.001262 0.000142 -0.000001 0.000000 17 C -0.021344 -0.025201 0.000069 -0.000004 -0.000000 0.000000 18 C 0.470348 -0.057398 -0.000138 -0.000002 -0.000000 -0.000000 19 C 5.303864 0.557968 0.001471 -0.000015 0.000000 0.000000 20 C 0.557968 4.549596 -0.003350 0.000207 -0.000000 0.000000 21 C 0.001471 -0.003350 5.243624 0.453965 0.005175 0.004675 22 C -0.000015 0.000207 0.453965 5.018228 -0.056334 -0.062967 23 C 0.000000 -0.000000 0.005175 -0.056334 5.496347 0.454698 24 C 0.000000 0.000000 0.004675 -0.062967 0.454698 4.689582 25 C 0.000000 0.000000 -0.000212 0.012188 -0.071845 0.339205 26 C -0.000000 0.000000 0.000004 -0.000080 -0.017791 -0.045276 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000088 0.006256 28 C 0.000000 0.000000 0.000000 0.000001 -0.000000 0.000610 29 C -0.000000 -0.000000 -0.000000 -0.000016 -0.000218 0.006807 30 C -0.000000 -0.000000 -0.000021 -0.000055 0.011509 -0.041112 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 -0.000004 0.000035 -0.000000 0.000000 0.000000 34 H 0.000114 0.003395 0.000598 -0.000014 -0.000000 -0.000000 35 H -0.031359 0.002747 0.000003 -0.000000 0.000000 0.000000 36 H 0.000194 -0.000081 0.350992 -0.027210 0.000052 0.000413 37 H 0.000000 0.000000 -0.000080 0.002551 0.360111 -0.006441 38 H -0.000000 0.000000 0.000000 -0.000002 0.004388 -0.010535 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 -0.000160 41 H -0.000000 -0.000000 -0.000037 -0.000323 0.000589 -0.011407 42 H 0.000088 0.001082 -0.000655 0.000148 0.000000 0.000000 43 H -0.000001 0.000012 -0.002254 0.001083 -0.000002 -0.000001 25 26 27 28 29 30 1 S 0.001880 0.000145 0.000001 -0.000001 0.000014 0.000150 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 -0.063804 0.005076 -0.000120 -0.000005 0.000657 -0.010038 10 N 0.000012 -0.000087 -0.000150 -0.096695 -0.000065 -0.000086 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 -0.000212 0.000004 -0.000000 0.000000 -0.000000 -0.000021 22 C 0.012188 -0.000080 0.000002 0.000001 -0.000016 -0.000055 23 C -0.071845 -0.017791 0.000088 -0.000000 -0.000218 0.011509 24 C 0.339205 -0.045276 0.006256 0.000610 0.006807 -0.041112 25 C 4.842151 0.541403 -0.029128 -0.021343 -0.033158 0.500636 26 C 0.541403 4.956171 0.509963 -0.041048 -0.047087 -0.065486 27 C -0.029128 0.509963 4.855367 0.539282 -0.031864 -0.045976 28 C -0.021343 -0.041048 0.539282 4.898810 0.533342 -0.038591 29 C -0.033158 -0.047087 -0.031864 0.533342 4.880284 0.490077 30 C 0.500636 -0.065486 -0.045976 -0.038591 0.490077 4.974641 31 C 0.001089 0.005196 -0.041311 0.242670 -0.041347 0.004769 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000014 0.000000 -0.000000 0.000000 0.000000 -0.000006 37 H -0.004775 0.002342 0.000070 0.000001 0.000001 -0.000182 38 H -0.035771 0.372113 -0.031302 0.003361 0.000514 0.004476 39 H 0.002613 -0.028751 0.378984 -0.037618 0.003881 0.000547 40 H 0.002748 0.000499 0.003953 -0.038836 0.379858 -0.028419 41 H -0.037891 0.004400 0.000451 0.003344 -0.032846 0.376865 42 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 43 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000034 -0.000069 -0.000000 0.004454 2 F 0.000000 -0.000000 -0.000000 -0.000686 -0.000004 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017545 4 O 0.000000 0.000000 0.004147 0.008156 -0.000000 0.002710 5 H 0.000000 0.000000 -0.000151 0.000524 -0.000000 -0.000033 6 N 0.000000 -0.042169 -0.030435 0.000013 0.000000 -0.000000 7 N 0.000000 -0.049027 0.002931 -0.000050 -0.000000 -0.000007 8 N 0.000000 0.005522 -0.043231 0.000152 -0.000000 0.000026 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000807 10 N 0.878456 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404533 0.005854 -0.000011 0.000000 -0.000000 12 C 0.000000 0.006182 0.391390 0.000693 -0.000000 -0.000005 13 C 0.000000 -0.000133 0.002217 -0.000740 0.000001 -0.001274 14 C 0.000000 0.000003 -0.000273 -0.009173 0.000012 -0.024372 15 C -0.000000 0.000003 0.000092 -0.043637 0.000522 -0.009152 16 C 0.000000 0.000005 0.000043 0.358781 0.005052 -0.000225 17 C -0.000000 0.000001 0.000000 -0.016996 -0.042884 0.000010 18 C -0.000000 0.000000 0.000000 0.006082 0.367150 -0.000017 19 C -0.000000 0.000000 0.000000 0.000114 -0.031359 0.000194 20 C 0.000000 -0.000000 -0.000004 0.003395 0.002747 -0.000081 21 C -0.000000 -0.000000 0.000035 0.000598 0.000003 0.350992 22 C 0.000000 -0.000000 -0.000000 -0.000014 -0.000000 -0.027210 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000052 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000413 25 C 0.001089 0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005196 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041311 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.242670 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041347 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004769 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.684322 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.515478 -0.000108 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000108 0.487993 0.000068 0.000000 -0.000001 34 H -0.000000 0.000000 0.000068 0.537414 -0.000130 -0.000027 35 H 0.000000 0.000000 0.000000 -0.000130 0.538420 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000027 0.000000 0.476935 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 -0.005275 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005478 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000174 -0.000000 -0.000000 0.000000 -0.000000 0.000081 42 H 0.000000 -0.000022 -0.000095 -0.000001 -0.000000 0.000510 43 H 0.000000 0.000006 0.001052 -0.000008 -0.000000 0.000115 37 38 39 40 41 42 1 S -0.027910 -0.000002 -0.000000 -0.000000 0.000097 -0.000022 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.012105 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 0.004895 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028703 9 N 0.003941 0.000014 0.000001 -0.000003 0.015988 0.000002 10 N 0.000000 -0.000000 0.000547 0.000513 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000092 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003854 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.373816 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029450 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.005998 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000064 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 0.000088 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001082 21 C -0.000080 0.000000 0.000000 -0.000000 -0.000037 -0.000655 22 C 0.002551 -0.000002 -0.000000 0.000000 -0.000323 0.000148 23 C 0.360111 0.004388 0.000005 0.000001 0.000589 0.000000 24 C -0.006441 -0.010535 -0.000166 -0.000160 -0.011407 0.000000 25 C -0.004775 -0.035771 0.002613 0.002748 -0.037891 0.000000 26 C 0.002342 0.372113 -0.028751 0.000499 0.004400 0.000000 27 C 0.000070 -0.031302 0.378984 0.003953 0.000451 -0.000000 28 C 0.000001 0.003361 -0.037618 -0.038836 0.003344 0.000000 29 C 0.000001 0.000514 0.003881 0.379858 -0.032846 0.000000 30 C -0.000182 0.004476 0.000547 -0.028419 0.376865 -0.000000 31 C 0.000000 -0.000204 -0.005275 -0.005478 -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 -0.000095 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 0.000510 37 H 0.459348 0.002541 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002541 0.545013 -0.004270 0.000015 -0.000133 0.000000 39 H -0.000002 -0.004270 0.518794 -0.000133 0.000014 0.000000 40 H 0.000000 0.000015 -0.000133 0.517421 -0.003995 0.000000 41 H -0.000009 -0.000133 0.000014 -0.003995 0.511584 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.487633 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017782 43 1 S 0.001005 2 F -0.000000 3 F 0.000127 4 O -0.001520 5 H -0.000303 6 N 0.000114 7 N 0.002593 8 N -0.037229 9 N -0.000025 10 N 0.000000 11 C -0.000219 12 C -0.000803 13 C 0.385422 14 C -0.041599 15 C 0.005945 16 C 0.000014 17 C -0.000000 18 C 0.000000 19 C -0.000001 20 C 0.000012 21 C -0.002254 22 C 0.001083 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 0.001052 34 H -0.000008 35 H -0.000000 36 H 0.000115 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.017782 43 H 0.519604 Mulliken charges: 1 1 S 0.377249 2 F -0.292988 3 F -0.301127 4 O -0.562168 5 H 0.347121 6 N -0.496843 7 N -0.275324 8 N -0.300415 9 N -0.500021 10 N -0.505961 11 C 0.192116 12 C 0.280799 13 C -0.071927 14 C 0.150562 15 C -0.013481 16 C -0.228592 17 C 0.355504 18 C -0.216347 19 C -0.128638 20 C 0.322293 21 C -0.094230 22 C 0.049709 23 C -0.371210 24 C 0.291600 25 C 0.054012 26 C -0.151705 27 C -0.114565 28 C 0.052715 29 C -0.108833 30 C -0.133698 31 C 0.277285 32 H 0.159727 33 H 0.178441 34 H 0.155564 35 H 0.160478 36 H 0.207578 37 H 0.208493 38 H 0.149787 39 H 0.170829 40 H 0.172016 41 H 0.173400 42 H 0.196134 43 H 0.184656 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.377249 2 F -0.292988 3 F -0.301127 4 O -0.215047 6 N -0.496843 7 N -0.275324 8 N -0.300415 9 N -0.500021 10 N -0.505961 11 C 0.351843 12 C 0.459240 13 C 0.308863 14 C 0.150562 15 C -0.013481 16 C -0.073027 17 C 0.355504 18 C -0.055868 19 C -0.128638 20 C 0.322293 21 C 0.113349 22 C 0.049709 23 C -0.162716 24 C 0.291600 25 C 0.054012 26 C -0.001918 27 C 0.056264 28 C 0.052715 29 C 0.063183 30 C 0.039702 31 C 0.277285 Electronic spatial extent (au): = 101928.3175 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1299 Y= -6.6662 Z= 3.2721 Tot= 7.4271 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.6781 YY= -272.9619 ZZ= -209.9360 XY= -8.2704 XZ= 29.5393 YZ= -43.6292 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.5139 YY= -50.7699 ZZ= 12.2560 XY= -8.2704 XZ= 29.5393 YZ= -43.6292 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1154.5115 YYY= -5118.2645 ZZZ= -5315.6913 XYY= -499.9913 XXY= -1393.9742 XXZ= -1176.0076 XZZ= -22.4964 YZZ= -2385.3654 YYZ= -1977.8348 XYZ= 153.4137 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7807.1852 YYYY= -74819.0792 ZZZZ= -109817.5097 XXXY= -8331.2482 XXXZ= -5503.0154 YYYX= -9745.9582 YYYZ= -36521.2305 ZZZX= -1787.6126 ZZZY= -51445.2902 XXYY= -12288.0423 XXZZ= -12657.8752 YYZZ= -35333.7400 XXYZ= -9132.6175 YYXZ= -1115.1244 ZZXY= -486.2639 N-N= 2.800969924459D+03 E-N=-9.707151347026D+03 KE= 1.741021177764D+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 -0.000719138 0.000932640 0.002189127 2 9 -0.000793152 -0.001214507 -0.001291900 3 9 0.001448042 0.001113642 0.001274297 4 8 -0.003238064 0.001013195 -0.000164287 5 1 0.003181536 -0.000229424 -0.000188236 6 7 0.000169850 0.000823822 -0.001154244 7 7 0.000014678 -0.001173730 0.000025940 8 7 -0.000229681 -0.001070389 -0.001056923 9 7 -0.000172766 0.000305919 0.000903653 10 7 -0.000101773 0.000151376 0.000368134 11 6 0.000555515 0.001088119 -0.002298560 12 6 -0.000740461 -0.000095350 0.003234738 13 6 0.000675504 0.000415572 0.002071874 14 6 -0.000629356 -0.002584406 -0.000426582 15 6 0.000853156 0.000389723 0.000971268 16 6 0.000341968 -0.000881459 -0.000819131 17 6 0.000638023 0.001643249 0.001593290 18 6 -0.000768574 -0.002326205 -0.000251704 19 6 0.001257706 0.005416725 0.000958020 20 6 -0.002857079 -0.003751372 -0.002701685 21 6 0.000086357 0.000306937 0.000601263 22 6 0.000216519 -0.001465518 -0.001030662 23 6 0.000758910 -0.001633967 -0.002098844 24 6 0.000030819 0.001941172 -0.000401639 25 6 -0.000193536 0.000252507 0.000428869 26 6 0.000211783 -0.001161349 -0.000168381 27 6 -0.000156832 -0.000552066 0.000929064 28 6 0.000226623 -0.000383792 -0.000767807 29 6 -0.000168331 0.001348584 0.000136709 30 6 0.000015722 0.000280464 -0.000157631 31 6 0.000179825 -0.000211601 -0.000657203 32 1 -0.000021803 -0.000013307 0.000152965 33 1 0.000054191 0.000505793 0.000105244 34 1 -0.000211643 0.000265376 0.000578177 35 1 0.000208292 -0.000084573 -0.000071411 36 1 0.000210583 0.000044790 -0.000100137 37 1 0.000166512 0.000115448 -0.000315951 38 1 -0.000167094 0.000513828 0.000250486 39 1 0.000110883 0.000033498 -0.000509381 40 1 0.000113271 -0.000334778 -0.000303752 41 1 -0.000151045 0.000050756 0.000467092 42 1 -0.000094804 -0.000304105 0.000176817 43 1 -0.000311138 0.000518762 -0.000480972 ------------------------------------------------------------------- Cartesian Forces: Max 0.005416725 RMS 0.001162187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003318919 RMS 0.000622123 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 0.01091 0.01139 0.01177 Eigenvalues --- 0.01356 0.01514 0.01527 0.01545 0.01688 Eigenvalues --- 0.01688 0.01706 0.01783 0.01821 0.01943 Eigenvalues --- 0.02030 0.02067 0.02067 0.02129 0.02133 Eigenvalues --- 0.02137 0.02159 0.02172 0.02172 0.02191 Eigenvalues --- 0.02203 0.02204 0.02206 0.02242 0.02255 Eigenvalues --- 0.02263 0.02310 0.02310 0.02449 0.02463 Eigenvalues --- 0.02509 0.02543 0.04288 0.05506 0.05732 Eigenvalues --- 0.06769 0.07668 0.09483 0.12855 0.15945 Eigenvalues --- 0.15961 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16931 0.17756 0.22000 0.22000 0.22065 Eigenvalues --- 0.22967 0.23133 0.23323 0.23479 0.23661 Eigenvalues --- 0.23973 0.24000 0.24933 0.24946 0.24978 Eigenvalues --- 0.24978 0.24981 0.24987 0.24994 0.24998 Eigenvalues --- 0.25000 0.25000 0.25916 0.27535 0.27855 Eigenvalues --- 0.34297 0.34937 0.34947 0.34948 0.35096 Eigenvalues --- 0.35295 0.35354 0.35368 0.35416 0.35432 Eigenvalues --- 0.35522 0.35532 0.35775 0.35790 0.35882 Eigenvalues --- 0.39736 0.40952 0.41606 0.42318 0.42461 Eigenvalues --- 0.43465 0.43919 0.44529 0.45336 0.45362 Eigenvalues --- 0.45944 0.46602 0.46698 0.46784 0.47763 Eigenvalues --- 0.48049 0.49850 0.51582 0.51584 0.53329 Eigenvalues --- 0.53361 0.53829 0.53928 0.55893 0.57151 Eigenvalues --- 0.58472 0.62011 1.26270 RFO step: Lambda=-3.52771144D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02710597 RMS(Int)= 0.00030872 Iteration 2 RMS(Cart)= 0.00048326 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36215 -0.00081 0.00000 -0.00293 -0.00293 3.35922 R2 3.21325 -0.00229 0.00000 -0.00647 -0.00647 3.20678 R3 2.53268 0.00190 0.00000 0.00333 0.00333 2.53601 R4 2.56648 0.00223 0.00000 0.00417 0.00417 2.57065 R5 1.83319 -0.00310 0.00000 -0.00580 -0.00580 1.82738 R6 2.67100 -0.00074 0.00000 -0.00170 -0.00170 2.66930 R7 2.56896 0.00020 0.00000 0.00062 0.00062 2.56958 R8 2.48814 0.00243 0.00000 0.00395 0.00395 2.49209 R9 2.55593 0.00058 0.00000 0.00085 0.00085 2.55678 R10 2.49439 0.00031 0.00000 0.00055 0.00055 2.49495 R11 2.55234 -0.00162 0.00000 -0.00312 -0.00312 2.54923 R12 2.71914 0.00087 0.00000 0.00220 0.00220 2.72134 R13 2.52694 0.00062 0.00000 0.00112 0.00112 2.52806 R14 2.54292 -0.00084 0.00000 -0.00145 -0.00145 2.54147 R15 2.19652 0.00041 0.00000 0.00033 0.00033 2.19684 R16 2.04435 -0.00014 0.00000 -0.00040 -0.00040 2.04394 R17 2.04267 -0.00038 0.00000 -0.00106 -0.00106 2.04161 R18 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R19 2.05777 -0.00029 0.00000 -0.00084 -0.00084 2.05693 R20 2.06832 -0.00076 0.00000 -0.00222 -0.00222 2.06610 R21 2.96934 0.00006 0.00000 0.00024 0.00024 2.96958 R22 2.78820 -0.00014 0.00000 -0.00041 -0.00041 2.78779 R23 2.64325 -0.00043 0.00000 -0.00108 -0.00108 2.64218 R24 2.63842 0.00011 0.00000 0.00024 0.00024 2.63866 R25 2.62351 -0.00011 0.00000 -0.00036 -0.00036 2.62315 R26 2.04821 -0.00029 0.00000 -0.00083 -0.00083 2.04738 R27 2.64528 0.00028 0.00000 0.00062 0.00062 2.64590 R28 2.58918 0.00218 0.00000 0.00439 0.00440 2.59357 R29 2.05761 -0.00014 0.00000 -0.00039 -0.00039 2.05722 R30 2.57496 0.00082 0.00000 0.00168 0.00169 2.57665 R31 2.62193 -0.00075 0.00000 -0.00157 -0.00157 2.62036 R32 2.05004 0.00003 0.00000 0.00009 0.00009 2.05014 R33 2.63468 0.00142 0.00000 0.00304 0.00304 2.63772 R34 2.04412 -0.00030 0.00000 -0.00083 -0.00083 2.04329 R35 2.78136 0.00003 0.00000 0.00009 0.00009 2.78145 R36 2.64824 0.00030 0.00000 0.00065 0.00065 2.64889 R37 2.64912 0.00044 0.00000 0.00095 0.00095 2.65007 R38 2.61902 -0.00030 0.00000 -0.00061 -0.00061 2.61841 R39 2.05199 -0.00056 0.00000 -0.00158 -0.00158 2.05041 R40 2.64863 0.00031 0.00000 0.00068 0.00068 2.64932 R41 2.05082 -0.00043 0.00000 -0.00120 -0.00120 2.04962 R42 2.64891 0.00025 0.00000 0.00055 0.00055 2.64947 R43 2.70280 -0.00030 0.00000 -0.00074 -0.00074 2.70206 R44 2.61872 -0.00046 0.00000 -0.00096 -0.00096 2.61775 R45 2.05103 -0.00039 0.00000 -0.00109 -0.00109 2.04994 R46 2.04980 -0.00035 0.00000 -0.00098 -0.00098 2.04882 A1 1.55201 0.00021 0.00000 0.00053 0.00052 1.55253 A2 1.88766 0.00140 0.00000 0.00871 0.00871 1.89638 A3 1.78530 0.00069 0.00000 0.00396 0.00396 1.78926 A4 1.78219 0.00127 0.00000 0.00474 0.00474 1.78694 A5 1.91404 -0.00003 0.00000 -0.00070 -0.00070 1.91334 A6 2.10557 0.00080 0.00000 0.00350 0.00350 2.10907 A7 2.26280 -0.00076 0.00000 -0.00274 -0.00274 2.26006 A8 1.96190 -0.00062 0.00000 -0.00216 -0.00216 1.95974 A9 2.01567 -0.00152 0.00000 -0.00620 -0.00620 2.00947 A10 2.14806 0.00082 0.00000 0.00345 0.00345 2.15151 A11 2.11943 0.00070 0.00000 0.00275 0.00275 2.12218 A12 1.92754 -0.00040 0.00000 -0.00180 -0.00180 1.92574 A13 2.21295 0.00055 0.00000 0.00308 0.00308 2.21603 A14 2.14270 -0.00015 0.00000 -0.00128 -0.00128 2.14142 A15 1.96869 -0.00080 0.00000 -0.00362 -0.00362 1.96507 A16 1.87358 0.00042 0.00000 0.00302 0.00302 1.87660 A17 1.91111 0.00014 0.00000 -0.00018 -0.00018 1.91093 A18 1.91851 0.00011 0.00000 0.00047 0.00047 1.91898 A19 1.87915 0.00029 0.00000 0.00097 0.00097 1.88012 A20 1.91263 -0.00017 0.00000 -0.00065 -0.00065 1.91198 A21 1.83454 0.00003 0.00000 0.00152 0.00153 1.83607 A22 1.94173 0.00003 0.00000 0.00318 0.00318 1.94491 A23 1.95143 0.00063 0.00000 0.00679 0.00680 1.95823 A24 1.92831 0.00014 0.00000 -0.00193 -0.00195 1.92636 A25 1.95608 -0.00070 0.00000 -0.00692 -0.00694 1.94914 A26 1.85374 -0.00012 0.00000 -0.00261 -0.00264 1.85110 A27 2.09089 -0.00003 0.00000 0.00007 0.00007 2.09096 A28 2.11717 0.00021 0.00000 0.00100 0.00100 2.11817 A29 2.07333 -0.00018 0.00000 -0.00108 -0.00108 2.07225 A30 2.08784 -0.00053 0.00000 -0.00296 -0.00298 2.08486 A31 2.12868 -0.00003 0.00000 -0.00002 -0.00004 2.12864 A32 2.06364 0.00057 0.00000 0.00378 0.00377 2.06741 A33 2.07147 -0.00064 0.00000 -0.00219 -0.00220 2.06927 A34 2.09116 0.00003 0.00000 0.00047 0.00046 2.09162 A35 2.11837 0.00062 0.00000 0.00221 0.00221 2.12058 A36 2.03853 0.00109 0.00000 0.00521 0.00521 2.04374 A37 2.08352 -0.00057 0.00000 -0.00251 -0.00252 2.08099 A38 2.15815 -0.00050 0.00000 -0.00208 -0.00210 2.15606 A39 2.15683 -0.00332 0.00000 -0.01272 -0.01271 2.14412 A40 2.07714 -0.00116 0.00000 -0.00469 -0.00469 2.07244 A41 2.11906 -0.00116 0.00000 -0.00471 -0.00471 2.11435 A42 2.08591 0.00232 0.00000 0.00943 0.00944 2.09535 A43 2.23282 0.00037 0.00000 0.00169 0.00168 2.23450 A44 2.04609 -0.00035 0.00000 -0.00182 -0.00182 2.04427 A45 2.00416 -0.00002 0.00000 0.00023 0.00022 2.00438 A46 1.96393 0.00033 0.00000 0.00131 0.00131 1.96523 A47 2.18896 0.00033 0.00000 0.00122 0.00121 2.19017 A48 2.12930 -0.00066 0.00000 -0.00276 -0.00276 2.12653 A49 1.94528 0.00016 0.00000 0.00055 0.00054 1.94582 A50 2.10203 -0.00030 0.00000 -0.00168 -0.00168 2.10036 A51 2.23580 0.00014 0.00000 0.00109 0.00109 2.23690 A52 2.00157 -0.00008 0.00000 -0.00019 -0.00019 2.00137 A53 2.08922 0.00049 0.00000 0.00192 0.00192 2.09114 A54 2.19232 -0.00041 0.00000 -0.00170 -0.00170 2.19062 A55 2.12703 -0.00068 0.00000 -0.00278 -0.00278 2.12425 A56 2.08094 0.00018 0.00000 0.00068 0.00068 2.08162 A57 2.07522 0.00050 0.00000 0.00210 0.00210 2.07731 A58 2.10845 -0.00033 0.00000 -0.00133 -0.00133 2.10712 A59 2.10348 0.00037 0.00000 0.00197 0.00197 2.10544 A60 2.07123 -0.00005 0.00000 -0.00063 -0.00063 2.07059 A61 2.09237 -0.00037 0.00000 -0.00150 -0.00150 2.09087 A62 2.10196 -0.00013 0.00000 -0.00119 -0.00119 2.10077 A63 2.08886 0.00049 0.00000 0.00269 0.00269 2.09154 A64 2.08964 0.00083 0.00000 0.00345 0.00345 2.09309 A65 2.09481 -0.00034 0.00000 -0.00141 -0.00141 2.09340 A66 2.09873 -0.00049 0.00000 -0.00204 -0.00204 2.09669 A67 2.09374 -0.00057 0.00000 -0.00250 -0.00250 2.09124 A68 2.08823 0.00055 0.00000 0.00292 0.00292 2.09115 A69 2.10121 0.00002 0.00000 -0.00042 -0.00042 2.10080 A70 2.10695 -0.00007 0.00000 -0.00021 -0.00021 2.10674 A71 2.07305 0.00039 0.00000 0.00234 0.00234 2.07539 A72 2.10319 -0.00033 0.00000 -0.00213 -0.00213 2.10106 A73 3.13997 0.00002 0.00000 0.00138 0.00138 3.14135 A74 3.14125 0.00000 0.00000 0.00024 0.00024 3.14149 D1 -0.00381 -0.00008 0.00000 -0.00541 -0.00542 -0.00923 D2 3.09026 -0.00019 0.00000 -0.01092 -0.01093 3.07933 D3 -0.00398 0.00010 0.00000 0.00672 0.00671 0.00273 D4 3.12623 0.00006 0.00000 0.00314 0.00315 3.12937 D5 -2.91536 -0.00013 0.00000 0.00471 0.00471 -2.91064 D6 -0.82793 0.00006 0.00000 0.00500 0.00499 -0.82293 D7 1.24156 0.00035 0.00000 0.00832 0.00832 1.24989 D8 0.00326 -0.00004 0.00000 -0.00141 -0.00141 0.00185 D9 3.13743 -0.00002 0.00000 -0.00059 -0.00059 3.13684 D10 -0.00592 0.00002 0.00000 0.00104 0.00104 -0.00487 D11 3.13374 0.00007 0.00000 0.00273 0.00273 3.13647 D12 -0.00440 -0.00002 0.00000 -0.00041 -0.00042 -0.00482 D13 -3.10779 -0.00002 0.00000 -0.00196 -0.00197 -3.10976 D14 0.00069 0.00003 0.00000 0.00115 0.00114 0.00183 D15 -3.13361 0.00001 0.00000 0.00033 0.00033 -3.13328 D16 0.00688 -0.00001 0.00000 -0.00045 -0.00045 0.00642 D17 -3.13288 -0.00006 0.00000 -0.00206 -0.00206 -3.13494 D18 3.10578 0.00004 0.00000 0.00146 0.00146 3.10724 D19 -0.03398 -0.00000 0.00000 -0.00015 -0.00015 -0.03412 D20 1.78485 0.00001 0.00000 0.00192 0.00192 1.78677 D21 -0.33109 0.00008 0.00000 0.00153 0.00153 -0.32957 D22 -2.40616 -0.00003 0.00000 0.00067 0.00067 -2.40550 D23 -1.31001 -0.00002 0.00000 -0.00007 -0.00007 -1.31009 D24 2.85723 0.00005 0.00000 -0.00046 -0.00046 2.85677 D25 0.78216 -0.00007 0.00000 -0.00132 -0.00132 0.78083 D26 0.01084 0.00003 0.00000 0.00250 0.00250 0.01334 D27 -3.08508 0.00011 0.00000 0.00767 0.00766 -3.07742 D28 -0.01428 0.00006 0.00000 0.00281 0.00280 -0.01148 D29 3.14008 0.00003 0.00000 0.00011 0.00010 3.14018 D30 1.14233 -0.00018 0.00000 -0.01037 -0.01037 1.13196 D31 -0.95401 -0.00030 0.00000 -0.01403 -0.01402 -0.96804 D32 -3.01762 0.00021 0.00000 -0.00504 -0.00504 -3.02266 D33 -3.05064 -0.00009 0.00000 -0.00860 -0.00860 -3.05924 D34 1.13621 -0.00022 0.00000 -0.01226 -0.01226 1.12395 D35 -0.92740 0.00029 0.00000 -0.00327 -0.00328 -0.93067 D36 -0.96816 -0.00006 0.00000 -0.00855 -0.00855 -0.97670 D37 -3.06450 -0.00019 0.00000 -0.01221 -0.01220 -3.07670 D38 1.15508 0.00032 0.00000 -0.00322 -0.00322 1.15186 D39 -0.06835 0.00032 0.00000 0.04969 0.04969 -0.01865 D40 3.13839 0.00031 0.00000 0.04976 0.04976 -3.09504 D41 1.96239 0.00046 0.00000 0.05231 0.05231 2.01470 D42 -1.11406 0.00046 0.00000 0.05238 0.05238 -1.06168 D43 -2.19563 -0.00039 0.00000 0.04120 0.04120 -2.15443 D44 1.01111 -0.00039 0.00000 0.04127 0.04127 1.05238 D45 0.11940 -0.00004 0.00000 0.00313 0.00313 0.12253 D46 -3.00547 -0.00016 0.00000 -0.00431 -0.00431 -3.00978 D47 -1.93535 -0.00003 0.00000 0.00127 0.00129 -1.93406 D48 1.22297 -0.00015 0.00000 -0.00616 -0.00615 1.21682 D49 2.24049 0.00028 0.00000 0.00933 0.00932 2.24981 D50 -0.88438 0.00017 0.00000 0.00189 0.00188 -0.88249 D51 -3.10331 -0.00004 0.00000 -0.00262 -0.00262 -3.10593 D52 -0.04668 0.00022 0.00000 0.00882 0.00881 -0.03787 D53 -0.02523 -0.00002 0.00000 -0.00261 -0.00261 -0.02784 D54 3.03141 0.00024 0.00000 0.00883 0.00882 3.04023 D55 0.06554 0.00001 0.00000 -0.00013 -0.00014 0.06540 D56 -3.12508 0.00004 0.00000 0.00039 0.00038 -3.12470 D57 -3.01155 0.00001 0.00000 -0.00011 -0.00011 -3.01166 D58 0.08102 0.00004 0.00000 0.00042 0.00041 0.08143 D59 -3.13714 -0.00011 0.00000 -0.00493 -0.00491 3.14113 D60 -0.06654 0.00010 0.00000 0.00315 0.00316 -0.06338 D61 0.08625 -0.00033 0.00000 -0.01577 -0.01577 0.07048 D62 -3.12633 -0.00012 0.00000 -0.00769 -0.00770 -3.13403 D63 -3.11421 0.00020 0.00000 0.00761 0.00761 -3.10660 D64 0.10723 -0.00001 0.00000 -0.00059 -0.00059 0.10664 D65 0.09916 0.00001 0.00000 -0.00046 -0.00046 0.09870 D66 -2.96259 -0.00019 0.00000 -0.00866 -0.00866 -2.97125 D67 -0.04212 -0.00005 0.00000 -0.00210 -0.00209 -0.04421 D68 3.01588 0.00017 0.00000 0.00649 0.00649 3.02237 D69 3.04383 0.00009 0.00000 0.00277 0.00276 3.04659 D70 -0.04752 0.00006 0.00000 0.00222 0.00222 -0.04530 D71 0.07647 0.00002 0.00000 0.00060 0.00060 0.07706 D72 -3.11690 -0.00008 0.00000 -0.00528 -0.00528 -3.12218 D73 -3.08151 0.00014 0.00000 0.00787 0.00787 -3.07364 D74 0.00831 0.00004 0.00000 0.00199 0.00200 0.01031 D75 0.01123 -0.00011 0.00000 -0.00698 -0.00698 0.00425 D76 3.13918 -0.00006 0.00000 -0.00407 -0.00407 3.13511 D77 -3.11789 -0.00006 0.00000 -0.00304 -0.00304 -3.12093 D78 0.01007 -0.00001 0.00000 -0.00013 -0.00013 0.00993 D79 -3.04736 0.00001 0.00000 0.00043 0.00043 -3.04693 D80 0.09332 0.00001 0.00000 0.00046 0.00046 0.09378 D81 0.10850 -0.00003 0.00000 -0.00260 -0.00260 0.10590 D82 -3.03401 -0.00003 0.00000 -0.00257 -0.00257 -3.03658 D83 -3.13789 -0.00001 0.00000 -0.00040 -0.00040 -3.13829 D84 0.01312 -0.00003 0.00000 -0.00121 -0.00121 0.01190 D85 0.00460 -0.00001 0.00000 -0.00042 -0.00042 0.00418 D86 -3.12757 -0.00003 0.00000 -0.00124 -0.00124 -3.12881 D87 3.13805 0.00001 0.00000 0.00069 0.00069 3.13874 D88 -0.00296 0.00002 0.00000 0.00084 0.00084 -0.00212 D89 -0.00442 0.00001 0.00000 0.00071 0.00071 -0.00371 D90 3.13775 0.00002 0.00000 0.00086 0.00086 3.13861 D91 -0.00150 -0.00000 0.00000 -0.00014 -0.00014 -0.00164 D92 -3.13986 -0.00001 0.00000 -0.00030 -0.00030 -3.14016 D93 3.13085 0.00002 0.00000 0.00067 0.00067 3.13152 D94 -0.00751 0.00001 0.00000 0.00051 0.00051 -0.00700 D95 -0.00185 0.00001 0.00000 0.00043 0.00043 -0.00143 D96 3.14148 0.00000 0.00000 0.00011 0.00011 -3.14159 D97 3.13653 0.00001 0.00000 0.00058 0.00058 3.13711 D98 -0.00332 0.00001 0.00000 0.00026 0.00026 -0.00306 D99 0.00203 -0.00000 0.00000 -0.00014 -0.00014 0.00189 D100 -3.14030 -0.00001 0.00000 -0.00035 -0.00035 -3.14064 D101 -3.14131 0.00000 0.00000 0.00018 0.00018 -3.14113 D102 -0.00045 -0.00000 0.00000 -0.00003 -0.00003 -0.00048 D103 0.00114 -0.00001 0.00000 -0.00044 -0.00044 0.00070 D104 -3.14105 -0.00001 0.00000 -0.00058 -0.00058 3.14155 D105 -3.13971 -0.00001 0.00000 -0.00023 -0.00023 -3.13994 D106 0.00129 -0.00001 0.00000 -0.00038 -0.00038 0.00091 Item Value Threshold Converged? Maximum Force 0.003319 0.000002 NO RMS Force 0.000622 0.000001 NO Maximum Displacement 0.143288 0.000006 NO RMS Displacement 0.027187 0.000004 NO Predicted change in Energy=-1.793359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187432 5.337239 7.726105 2 9 0 -0.366953 7.435529 1.473386 3 9 0 3.020434 10.167415 4.752188 4 8 0 2.706224 5.928581 5.029301 5 1 0 1.754999 5.755929 5.007655 6 7 0 5.166943 6.086762 1.623328 7 7 0 4.926628 8.145437 2.529526 8 7 0 4.748544 7.188335 3.469114 9 7 0 1.871261 7.709156 8.751489 10 7 0 -0.102233 9.168584 15.948853 11 6 0 5.175328 7.434754 1.445004 12 6 0 4.891249 5.970066 2.907654 13 6 0 4.410276 7.538190 4.824466 14 6 0 2.910132 7.322126 5.137488 15 6 0 2.018240 8.114154 4.114446 16 6 0 1.181954 7.417555 3.236790 17 6 0 0.429266 8.122171 2.307366 18 6 0 0.429511 9.521964 2.275753 19 6 0 1.295886 10.166277 3.123043 20 6 0 2.096469 9.504060 4.006034 21 6 0 2.552775 7.835655 6.473488 22 6 0 2.194648 7.110350 7.599736 23 6 0 1.755557 5.486546 9.360377 24 6 0 1.633316 6.825119 9.736672 25 6 0 1.264552 7.305939 11.078037 26 6 0 1.117216 6.427930 12.160741 27 6 0 0.765574 6.902314 13.414216 28 6 0 0.555927 8.275184 13.605962 29 6 0 0.704312 9.162312 12.530466 30 6 0 1.055602 8.677678 11.281204 31 6 0 0.192955 8.768100 14.898173 32 1 0 5.375594 7.906055 0.492301 33 1 0 4.785714 5.052906 3.468798 34 1 0 1.150711 6.334859 3.212231 35 1 0 -0.290175 10.039589 1.643899 36 1 0 2.557985 8.912243 6.607301 37 1 0 1.597393 4.605064 9.966265 38 1 0 1.284163 5.363132 12.035743 39 1 0 0.654474 6.217811 14.248177 40 1 0 0.542520 10.224338 12.681066 41 1 0 1.172774 9.355497 10.443173 42 1 0 4.672606 8.584796 4.967963 43 1 0 4.987219 6.918298 5.516021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072779 0.000000 3 F 5.733121 5.448682 0.000000 4 O 2.809196 4.935569 4.259487 0.000000 5 H 2.784290 4.451381 4.596498 0.967009 0.000000 6 N 6.832507 5.697865 5.572163 4.204856 4.817104 7 N 6.511037 5.444391 3.558398 4.011673 4.680823 8 N 5.301681 5.496576 3.675264 2.862208 3.657897 9 N 2.603338 7.619400 4.833016 4.209785 4.224323 10 N 9.356033 14.581245 11.666791 11.731226 11.610570 11 C 7.264937 5.542354 4.800882 4.605672 5.216280 12 C 5.561345 5.643881 4.951767 3.045889 3.780466 13 C 4.266700 5.836283 2.974846 2.352996 3.203203 14 C 3.341109 4.917092 2.873377 1.412533 1.950426 15 C 4.558943 3.622827 2.372128 2.467186 2.535417 16 C 5.049025 2.347132 3.638429 2.784517 2.495064 17 C 6.341114 1.342001 4.107837 4.171966 3.827300 18 C 7.092852 2.373048 3.641733 5.067331 4.837687 19 C 6.730724 3.597692 2.372379 4.856021 4.818061 20 C 5.586556 4.094090 1.360330 3.768677 3.894654 21 C 2.818618 5.803959 2.935760 2.397113 2.666528 22 C 1.777623 6.648286 4.258650 2.874965 2.957470 23 C 1.696954 8.396917 6.689235 4.456162 4.361050 24 C 2.561877 8.523824 6.159555 4.910627 4.849905 25 C 3.995365 9.743096 7.161531 6.368888 6.284314 26 C 4.690519 10.836862 8.514261 7.323369 7.212835 27 C 6.068422 12.006264 9.527644 8.661471 8.541863 28 C 6.772448 12.196563 9.383158 9.148193 9.039652 29 C 6.317652 11.242260 8.177791 8.410241 8.324667 30 C 5.007824 9.987987 6.979107 7.026263 6.955802 31 C 8.196787 13.502376 10.625147 10.572324 10.456362 32 H 8.312107 5.844722 5.367231 5.623194 6.174154 33 H 4.995655 6.017354 5.560711 2.743402 3.470959 34 H 4.737625 2.557023 4.533852 2.426195 1.980875 35 H 8.077367 2.610766 4.542899 6.110625 5.817846 36 H 3.764265 6.090405 2.287085 3.378505 3.628494 37 H 2.429515 9.165107 7.755733 5.230183 5.092852 38 H 4.403356 10.889647 8.896401 7.171626 7.054785 39 H 6.757425 12.873284 10.553243 9.448863 9.317281 40 H 7.151302 11.585193 8.307250 9.037956 8.962032 41 H 4.955643 9.301297 6.038243 6.588265 6.545283 42 H 4.932552 6.239394 2.298024 3.305435 4.064049 43 H 3.901669 6.728863 3.874074 2.533649 3.472288 6 7 8 9 10 6 N 0.000000 7 N 2.262099 0.000000 8 N 2.189851 1.352991 0.000000 9 N 8.019000 6.945388 6.037673 0.000000 10 N 15.571850 14.367136 13.534966 7.604384 0.000000 11 C 1.359762 1.320269 2.083239 8.023519 15.531273 12 C 1.318757 2.208274 1.348992 6.804055 14.326138 13 C 3.595341 2.429427 1.440071 4.679458 12.114987 14 C 4.355300 3.397876 2.486188 3.780217 11.374065 15 C 4.497813 3.312351 2.954346 4.657015 12.069027 16 C 4.500490 3.879770 3.581492 5.565256 12.896193 17 C 5.201575 4.502906 4.569232 6.616392 13.691882 18 C 5.888084 4.709913 5.052127 6.877504 13.687998 19 C 5.820367 4.197421 4.572610 6.168298 12.940306 20 C 5.175232 3.469255 3.561513 5.078557 12.148159 21 C 5.780705 4.613673 3.777127 2.381124 9.930172 22 C 6.752757 5.851679 4.857006 1.337790 8.900548 23 C 8.477013 7.986608 6.823565 2.307408 7.772825 24 C 8.880205 8.033187 7.008485 1.344889 6.862591 25 C 10.300805 9.337697 8.369453 2.437931 5.390955 26 C 11.293970 10.498654 9.450351 3.719291 4.831980 27 C 12.611987 11.719053 10.716852 4.859482 3.509053 28 C 13.024369 11.908287 11.023383 5.061265 2.592388 29 C 12.179481 10.903247 10.117337 4.213562 3.512253 30 C 10.811593 9.584361 8.768393 2.828921 4.834100 31 C 14.427462 13.258160 12.404534 6.459087 1.162519 32 H 2.152344 2.099801 3.125657 8.974035 16.447054 33 H 2.149408 3.235094 2.135752 6.592156 14.020791 34 H 4.326232 4.242856 3.706590 5.752500 13.108066 35 H 6.738353 5.620247 6.070400 7.785920 14.332679 36 H 6.295236 4.777730 4.197455 2.552753 9.716330 37 H 9.194657 8.883869 7.669160 3.344559 7.714001 38 H 11.136337 10.553527 9.419152 4.078583 5.631695 39 H 13.407698 12.621165 11.571151 5.823939 3.488835 40 H 12.679842 11.251488 10.572040 4.851110 3.494103 41 H 10.218987 8.842029 8.131435 2.461731 5.654475 42 H 4.203704 2.490690 2.049980 4.788460 11.988321 43 H 3.984572 3.229349 2.078393 4.561019 11.824140 11 12 13 14 15 11 C 0.000000 12 C 2.089343 0.000000 13 C 3.466521 2.522800 0.000000 14 C 4.333386 3.274912 1.547610 0.000000 15 C 4.189834 3.782544 2.560800 1.571431 0.000000 16 C 4.376965 3.995300 3.599629 2.570673 1.398179 17 C 4.872506 4.990110 4.746079 3.847644 2.406333 18 C 5.250654 5.737803 5.126186 4.379760 2.808341 19 C 5.032604 5.530029 4.416006 3.840961 2.390792 20 C 4.507802 4.637494 3.144547 2.589030 1.396321 21 C 5.685433 4.654466 2.501613 1.475233 2.434824 22 C 6.846197 5.530600 3.576895 2.572825 3.631252 23 C 8.839879 7.190548 5.641920 4.747124 5.873084 24 C 9.037104 7.614508 5.687683 4.798934 5.780934 25 C 10.397407 9.038398 7.004046 6.164277 7.050734 26 C 11.502564 10.003628 8.117749 7.303438 8.270312 27 C 12.766810 11.325993 9.352646 8.560350 9.461683 28 C 13.035877 11.771252 9.618411 8.841134 9.604851 29 C 12.077330 10.969019 8.703699 7.931460 8.582217 30 C 10.736285 9.599983 7.364898 6.559119 7.253044 31 C 14.407970 13.178601 10.989907 10.234494 10.956646 32 H 1.081608 3.133142 4.453630 5.291242 4.943184 33 H 3.149720 1.080371 2.855771 3.384034 4.176962 34 H 4.531048 3.770605 3.830413 2.788704 2.175428 35 H 6.057759 6.708595 6.202196 5.461844 3.890974 36 H 5.973505 5.271424 2.915047 2.193816 2.672564 37 H 9.665435 7.908015 6.553902 5.694102 6.836272 38 H 11.471553 9.833689 8.155119 7.353050 8.417478 39 H 13.632325 12.108637 10.230140 9.450511 10.399446 40 H 12.469714 11.512161 9.159754 8.422232 8.945256 41 H 10.033780 9.059373 6.734530 5.941659 6.504501 42 H 3.739861 3.336089 1.088482 2.174716 2.827659 43 H 4.107955 2.777037 1.093334 2.149571 3.494184 16 17 18 19 20 16 C 0.000000 17 C 1.388111 0.000000 18 C 2.432755 1.400149 0.000000 19 C 2.753433 2.365318 1.372460 0.000000 20 C 2.404491 2.752209 2.402695 1.363502 0.000000 21 C 3.539799 4.684864 4.997286 4.270486 3.013324 22 C 4.489457 5.670056 6.105439 5.494292 4.319049 23 C 6.446405 7.645295 8.260441 7.811243 6.702659 24 C 6.542414 7.637189 8.024178 7.417364 6.342826 25 C 7.842476 8.848084 9.115276 8.453665 7.452318 26 C 8.978889 10.021613 10.380702 9.781981 8.770448 27 C 10.198963 11.178697 11.447308 10.809391 9.851612 28 C 10.423396 11.300342 11.399302 10.677798 9.800103 29 C 9.468091 10.279558 10.264697 9.479321 8.644121 30 C 8.143492 9.012804 9.066584 8.296340 7.395566 31 C 11.780915 12.609579 12.647125 11.909032 11.081683 32 H 5.035620 5.273266 5.500510 5.354758 5.064841 33 H 4.316535 5.454168 6.353923 6.200404 5.228139 34 H 1.083426 2.129261 3.399229 3.835205 3.401238 35 H 3.402870 2.152737 1.088634 2.172442 3.400373 36 H 3.935467 4.862622 4.864614 3.912231 2.707367 37 H 7.305377 8.508425 9.202382 8.823134 7.731339 38 H 9.036187 10.148126 10.643482 10.124552 9.071017 39 H 11.089106 12.093811 12.422036 11.822453 10.852662 40 H 9.873260 10.585158 10.429604 9.587843 8.842496 41 H 7.462417 8.262279 8.202860 7.365924 6.504771 42 H 4.067439 5.029785 5.111764 4.160175 2.899455 43 H 4.463653 5.702606 6.168559 5.468241 4.162051 21 22 23 24 25 21 C 0.000000 22 C 1.386635 0.000000 23 C 3.806310 2.435035 0.000000 24 C 3.537648 2.227767 1.395822 0.000000 25 C 4.810612 3.605816 2.549830 1.471881 0.000000 26 C 6.032194 4.735961 3.022536 2.510026 1.401733 27 C 7.227649 5.991136 4.406595 3.779321 2.422731 28 C 7.419756 6.333798 5.219254 4.270230 2.798569 29 C 6.470226 5.544705 4.966472 3.759097 2.422714 30 C 5.105356 4.160186 3.789833 2.480182 1.402356 31 C 8.798496 7.747393 6.624011 5.700080 4.228437 32 H 6.614217 7.827337 9.879346 10.031524 11.371835 33 H 4.664533 5.292574 6.639322 7.236338 8.681892 34 H 3.854084 4.576176 6.235797 6.560609 7.926339 35 H 6.022011 7.087085 9.190172 8.917713 9.944495 36 H 1.084885 2.088962 4.467519 3.873508 4.923481 37 H 4.852728 3.497661 1.081262 2.232185 2.939651 38 H 6.217831 4.853855 2.719380 2.746824 2.166122 39 H 8.164971 6.882625 5.063370 4.656247 3.406759 40 H 6.948450 6.184365 5.911439 4.627524 3.407064 41 H 4.469085 3.764313 4.059664 2.667218 2.147594 42 H 2.705827 3.903908 6.115687 5.922359 7.112195 43 H 2.772148 3.489585 5.222320 5.391775 6.704068 26 27 28 29 30 26 C 0.000000 27 C 1.385601 0.000000 28 C 2.411650 1.401959 0.000000 29 C 2.789988 2.427418 1.402037 0.000000 30 C 2.416350 2.790300 2.411676 1.385255 0.000000 31 C 3.718089 2.451771 1.429869 2.454165 3.719517 32 H 12.508842 13.756296 13.976179 12.973685 11.647239 33 H 9.534067 10.885457 11.447107 10.754482 9.385435 34 H 8.949056 10.225010 10.590008 9.747988 8.402747 35 H 11.208425 12.226916 12.121055 10.967040 9.825658 36 H 6.252065 7.320290 7.307212 6.211483 4.915032 37 H 2.892946 4.225831 5.272744 5.304832 4.313790 38 H 1.085031 2.130306 3.387619 3.874887 3.407020 39 H 2.148411 1.084610 2.157530 3.409267 3.874891 40 H 3.874755 3.409268 2.157502 1.084784 2.148261 41 H 3.394668 3.874405 3.398648 2.147922 1.084188 42 H 8.308365 9.456999 9.573815 8.559927 7.276562 43 H 7.705172 8.955670 9.323338 8.519468 7.196552 31 32 33 34 35 31 C 0.000000 32 H 15.334016 0.000000 33 H 12.865719 4.165087 0.000000 34 H 11.974941 5.264629 3.862962 0.000000 35 H 13.323884 6.162717 7.345877 4.273272 0.000000 36 H 8.622802 6.807684 5.450455 4.488856 5.832519 37 H 6.605077 10.720417 7.251415 6.986321 10.117250 38 H 4.580181 12.508290 9.260110 8.877861 11.503835 39 H 2.671979 14.641150 11.602549 11.047717 13.204778 40 H 2.675517 13.315369 11.384827 10.254598 11.070075 41 H 4.599142 10.898828 8.955866 7.836534 8.946252 42 H 10.895410 4.581095 3.838559 4.533051 6.147765 43 H 10.697267 5.134615 2.776943 4.512942 7.251667 36 37 38 39 40 36 H 0.000000 37 H 5.545915 0.000000 38 H 6.609599 2.226099 0.000000 39 H 8.322638 4.671704 2.453946 0.000000 40 H 6.532558 6.329230 4.959617 4.303560 0.000000 41 H 4.102341 4.793158 4.299729 4.959008 2.481989 42 H 2.695603 7.090714 8.474325 10.386067 8.901555 43 H 3.326843 6.053647 7.657541 9.773121 9.056662 41 42 43 41 H 0.000000 42 H 6.543755 0.000000 43 H 6.690796 1.782292 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3145899 0.0582398 0.0551378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.7096029370 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.032996 0.012201 -0.006849 Rot= 0.999999 -0.000164 -0.000075 0.001138 Ang= -0.13 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 37340352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1923 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1878 3. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53274396 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000121123 0.000753887 0.000581621 2 9 -0.000549637 -0.000377500 -0.000431291 3 9 0.000190686 0.000699534 0.001279448 4 8 -0.000196886 0.001291395 0.000795938 5 1 0.000505213 -0.000072162 0.000231964 6 7 0.000276874 -0.000642145 -0.000565740 7 7 0.000009736 0.000818065 0.000679978 8 7 0.000160435 0.000272668 -0.001554827 9 7 -0.000259940 -0.000287813 0.000856737 10 7 -0.000010319 -0.000025752 0.000033494 11 6 -0.000386232 -0.000908721 0.001270312 12 6 -0.000002168 0.000407800 -0.000051645 13 6 0.000581327 0.000001169 0.000680298 14 6 -0.000081999 -0.001417783 -0.001186697 15 6 0.000672728 -0.000034362 0.000918386 16 6 -0.000211316 0.000101003 -0.000179959 17 6 0.000617792 0.000987460 0.000330735 18 6 -0.000222508 -0.001937669 -0.000065057 19 6 0.000671602 0.002629054 0.000281157 20 6 -0.001759957 -0.002055735 -0.001066148 21 6 -0.000105670 0.000233830 -0.000273055 22 6 -0.000064921 -0.000636567 -0.000846787 23 6 -0.000126335 -0.000674513 -0.001023902 24 6 0.000258067 0.001192764 0.000064300 25 6 -0.000044675 0.000061339 0.000138608 26 6 0.000072244 -0.000096596 -0.000276772 27 6 -0.000089078 0.000221553 0.000293052 28 6 0.000077971 -0.000270985 -0.000231034 29 6 -0.000096606 0.000155355 0.000272451 30 6 0.000119514 -0.000348467 -0.000250675 31 6 -0.000015360 0.000125104 0.000084149 32 1 -0.000052204 -0.000027503 0.000125570 33 1 0.000002274 0.000009445 -0.000124096 34 1 -0.000297271 0.000146360 -0.000296626 35 1 -0.000049018 -0.000034820 -0.000020316 36 1 0.000236920 0.000300623 -0.000206563 37 1 0.000005001 -0.000024386 -0.000013552 38 1 -0.000022870 0.000035364 0.000019407 39 1 -0.000000436 0.000026155 -0.000009656 40 1 0.000008091 -0.000048331 -0.000001661 41 1 -0.000004984 0.000029978 -0.000006961 42 1 -0.000008180 -0.000437691 -0.000087893 43 1 0.000070971 -0.000140404 -0.000166692 ------------------------------------------------------------------- Cartesian Forces: Max 0.002629054 RMS 0.000603243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001522239 RMS 0.000383240 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= -9.72D-05 DEPred=-1.79D-04 R= 5.42D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 5.0454D-01 3.9262D-01 Trust test= 5.42D-01 RLast= 1.31D-01 DXMaxT set to 3.93D-01 ITU= 1 0 Eigenvalues --- 0.00228 0.00528 0.01094 0.01138 0.01177 Eigenvalues --- 0.01338 0.01517 0.01539 0.01608 0.01688 Eigenvalues --- 0.01691 0.01700 0.01783 0.01820 0.01922 Eigenvalues --- 0.01989 0.02039 0.02067 0.02069 0.02129 Eigenvalues --- 0.02137 0.02152 0.02171 0.02172 0.02179 Eigenvalues --- 0.02203 0.02206 0.02219 0.02241 0.02246 Eigenvalues --- 0.02255 0.02308 0.02442 0.02454 0.02495 Eigenvalues --- 0.02519 0.02585 0.04283 0.05248 0.05518 Eigenvalues --- 0.06769 0.07752 0.09464 0.12655 0.13157 Eigenvalues --- 0.15968 0.15983 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16084 Eigenvalues --- 0.16669 0.17587 0.19383 0.22003 0.22048 Eigenvalues --- 0.22131 0.22972 0.23463 0.23592 0.23660 Eigenvalues --- 0.23761 0.24098 0.24612 0.24953 0.24959 Eigenvalues --- 0.24979 0.24982 0.24991 0.24998 0.24999 Eigenvalues --- 0.25000 0.25914 0.27019 0.27584 0.28259 Eigenvalues --- 0.33909 0.34395 0.34946 0.34967 0.35158 Eigenvalues --- 0.35298 0.35351 0.35366 0.35423 0.35477 Eigenvalues --- 0.35522 0.35527 0.35772 0.35797 0.35875 Eigenvalues --- 0.39602 0.40963 0.41593 0.42329 0.42426 Eigenvalues --- 0.42989 0.43922 0.44317 0.45354 0.45415 Eigenvalues --- 0.46074 0.46478 0.46602 0.46809 0.47610 Eigenvalues --- 0.48152 0.48796 0.51574 0.51653 0.51884 Eigenvalues --- 0.53489 0.53875 0.53918 0.55770 0.56852 Eigenvalues --- 0.59007 0.62285 1.26255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.57226659D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.46416 1.46416 Iteration 1 RMS(Cart)= 0.06832370 RMS(Int)= 0.00248134 Iteration 2 RMS(Cart)= 0.00412516 RMS(Int)= 0.00001754 Iteration 3 RMS(Cart)= 0.00001322 RMS(Int)= 0.00001628 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35922 -0.00069 0.00429 -0.01136 -0.00706 3.35216 R2 3.20678 -0.00068 0.00948 -0.02268 -0.01321 3.19357 R3 2.53601 0.00079 -0.00487 0.01193 0.00706 2.54307 R4 2.57065 0.00117 -0.00611 0.01528 0.00917 2.57982 R5 1.82738 -0.00049 0.00850 -0.01978 -0.01128 1.81610 R6 2.66930 -0.00133 0.00249 -0.00770 -0.00521 2.66409 R7 2.56958 -0.00008 -0.00091 0.00195 0.00104 2.57062 R8 2.49209 -0.00044 -0.00579 0.01257 0.00678 2.49887 R9 2.55678 -0.00091 -0.00125 0.00166 0.00041 2.55719 R10 2.49495 0.00014 -0.00081 0.00197 0.00117 2.49611 R11 2.54923 0.00007 0.00456 -0.01020 -0.00564 2.54359 R12 2.72134 0.00022 -0.00322 0.00764 0.00442 2.72576 R13 2.52806 0.00065 -0.00164 0.00449 0.00285 2.53091 R14 2.54147 -0.00046 0.00212 -0.00532 -0.00320 2.53827 R15 2.19684 0.00002 -0.00048 0.00109 0.00061 2.19745 R16 2.04394 -0.00013 0.00059 -0.00159 -0.00100 2.04295 R17 2.04161 -0.00007 0.00156 -0.00365 -0.00209 2.03952 R18 2.92456 0.00051 0.00001 0.00123 0.00124 2.92580 R19 2.05693 -0.00043 0.00122 -0.00361 -0.00239 2.05455 R20 2.06610 0.00001 0.00325 -0.00730 -0.00405 2.06206 R21 2.96958 0.00010 -0.00035 0.00105 0.00070 2.97028 R22 2.78779 -0.00048 0.00060 -0.00230 -0.00170 2.78609 R23 2.64218 0.00038 0.00158 -0.00303 -0.00146 2.64072 R24 2.63866 -0.00010 -0.00035 0.00066 0.00032 2.63899 R25 2.62315 -0.00018 0.00053 -0.00149 -0.00098 2.62216 R26 2.04738 -0.00013 0.00121 -0.00298 -0.00177 2.04561 R27 2.64590 -0.00070 -0.00090 0.00097 0.00005 2.64595 R28 2.59357 0.00100 -0.00644 0.01588 0.00945 2.60302 R29 2.05722 0.00003 0.00058 -0.00125 -0.00067 2.05655 R30 2.57665 0.00047 -0.00247 0.00621 0.00377 2.58041 R31 2.62036 -0.00034 0.00229 -0.00565 -0.00336 2.61700 R32 2.05014 0.00027 -0.00014 0.00084 0.00070 2.05084 R33 2.63772 0.00068 -0.00445 0.01102 0.00657 2.64429 R34 2.04329 0.00001 0.00121 -0.00271 -0.00150 2.04179 R35 2.78145 0.00002 -0.00013 0.00033 0.00020 2.78165 R36 2.64889 -0.00002 -0.00096 0.00213 0.00117 2.65006 R37 2.65007 -0.00022 -0.00139 0.00281 0.00141 2.65148 R38 2.61841 0.00026 0.00090 -0.00165 -0.00075 2.61765 R39 2.05041 -0.00004 0.00232 -0.00529 -0.00298 2.04743 R40 2.64932 -0.00018 -0.00100 0.00199 0.00098 2.65030 R41 2.04962 -0.00002 0.00176 -0.00401 -0.00225 2.04737 R42 2.64947 -0.00006 -0.00081 0.00173 0.00092 2.65039 R43 2.70206 0.00015 0.00108 -0.00218 -0.00110 2.70096 R44 2.61775 0.00024 0.00141 -0.00284 -0.00143 2.61632 R45 2.04994 -0.00005 0.00160 -0.00369 -0.00209 2.04785 R46 2.04882 0.00002 0.00143 -0.00318 -0.00175 2.04707 A1 1.55253 0.00017 -0.00076 0.00206 0.00131 1.55384 A2 1.89638 0.00026 -0.01276 0.02981 0.01705 1.91342 A3 1.78926 -0.00093 -0.00579 0.01041 0.00461 1.79387 A4 1.78694 -0.00099 -0.00694 0.01275 0.00581 1.79275 A5 1.91334 0.00057 0.00103 -0.00085 0.00017 1.91351 A6 2.10907 -0.00018 -0.00513 0.01112 0.00599 2.11506 A7 2.26006 -0.00039 0.00401 -0.01001 -0.00601 2.25405 A8 1.95974 -0.00004 0.00316 -0.00713 -0.00396 1.95578 A9 2.00947 0.00110 0.00907 -0.01705 -0.00797 2.00150 A10 2.15151 -0.00052 -0.00505 0.00983 0.00478 2.15629 A11 2.12218 -0.00059 -0.00403 0.00722 0.00320 2.12538 A12 1.92574 0.00025 0.00263 -0.00525 -0.00262 1.92313 A13 2.21603 -0.00022 -0.00451 0.00937 0.00486 2.22088 A14 2.14142 -0.00002 0.00188 -0.00412 -0.00225 2.13917 A15 1.96507 -0.00011 0.00531 -0.01242 -0.00712 1.95795 A16 1.87660 -0.00000 -0.00442 0.01000 0.00558 1.88218 A17 1.91093 -0.00011 0.00026 -0.00194 -0.00168 1.90925 A18 1.91898 0.00014 -0.00069 0.00270 0.00202 1.92100 A19 1.88012 0.00009 -0.00142 0.00338 0.00195 1.88208 A20 1.91198 0.00000 0.00096 -0.00172 -0.00076 1.91121 A21 1.83607 -0.00072 -0.00224 0.00356 0.00132 1.83739 A22 1.94491 0.00059 -0.00466 0.01448 0.00983 1.95474 A23 1.95823 0.00020 -0.00996 0.02123 0.01130 1.96953 A24 1.92636 0.00096 0.00286 -0.00140 0.00136 1.92772 A25 1.94914 0.00024 0.01015 -0.02314 -0.01300 1.93614 A26 1.85110 -0.00120 0.00387 -0.01455 -0.01071 1.84039 A27 2.09096 0.00095 -0.00011 0.00308 0.00294 2.09390 A28 2.11817 -0.00042 -0.00147 0.00237 0.00087 2.11905 A29 2.07225 -0.00051 0.00158 -0.00474 -0.00317 2.06908 A30 2.08486 -0.00004 0.00436 -0.01020 -0.00587 2.07899 A31 2.12864 0.00046 0.00005 0.00173 0.00178 2.13042 A32 2.06741 -0.00042 -0.00552 0.01052 0.00500 2.07241 A33 2.06927 -0.00012 0.00322 -0.00761 -0.00438 2.06490 A34 2.09162 -0.00018 -0.00067 0.00096 0.00030 2.09192 A35 2.12058 0.00030 -0.00323 0.00791 0.00465 2.12523 A36 2.04374 0.00062 -0.00763 0.01907 0.01145 2.05519 A37 2.08099 -0.00037 0.00370 -0.00975 -0.00606 2.07494 A38 2.15606 -0.00026 0.00307 -0.00787 -0.00480 2.15126 A39 2.14412 -0.00152 0.01861 -0.04581 -0.02715 2.11697 A40 2.07244 -0.00053 0.00687 -0.01674 -0.00995 2.06250 A41 2.11435 -0.00062 0.00690 -0.01705 -0.01022 2.10413 A42 2.09535 0.00117 -0.01382 0.03465 0.02082 2.11617 A43 2.23450 -0.00044 -0.00246 0.00413 0.00166 2.23617 A44 2.04427 -0.00008 0.00267 -0.00665 -0.00398 2.04028 A45 2.00438 0.00053 -0.00032 0.00267 0.00235 2.00673 A46 1.96523 0.00001 -0.00191 0.00437 0.00246 1.96769 A47 2.19017 -0.00049 -0.00178 0.00263 0.00084 2.19102 A48 2.12653 0.00048 0.00405 -0.00780 -0.00376 2.12277 A49 1.94582 0.00008 -0.00079 0.00192 0.00115 1.94696 A50 2.10036 -0.00007 0.00246 -0.00568 -0.00322 2.09713 A51 2.23690 -0.00001 -0.00160 0.00367 0.00207 2.23896 A52 2.00137 -0.00022 0.00028 -0.00127 -0.00098 2.00039 A53 2.09114 0.00025 -0.00281 0.00702 0.00420 2.09534 A54 2.19062 -0.00003 0.00249 -0.00569 -0.00321 2.18741 A55 2.12425 0.00006 0.00407 -0.00900 -0.00493 2.11932 A56 2.08162 -0.00007 -0.00100 0.00206 0.00106 2.08268 A57 2.07731 0.00001 -0.00307 0.00694 0.00387 2.08118 A58 2.10712 -0.00002 0.00195 -0.00442 -0.00247 2.10465 A59 2.10544 0.00003 -0.00288 0.00658 0.00370 2.10914 A60 2.07059 -0.00001 0.00093 -0.00214 -0.00122 2.06938 A61 2.09087 -0.00002 0.00220 -0.00501 -0.00281 2.08806 A62 2.10077 0.00003 0.00174 -0.00381 -0.00207 2.09870 A63 2.09154 -0.00000 -0.00394 0.00881 0.00488 2.09642 A64 2.09309 0.00004 -0.00505 0.01147 0.00642 2.09952 A65 2.09340 0.00001 0.00207 -0.00463 -0.00256 2.09084 A66 2.09669 -0.00005 0.00298 -0.00684 -0.00386 2.09283 A67 2.09124 -0.00002 0.00366 -0.00833 -0.00466 2.08657 A68 2.09115 0.00001 -0.00427 0.00963 0.00535 2.09651 A69 2.10080 0.00002 0.00061 -0.00130 -0.00069 2.10011 A70 2.10674 0.00001 0.00031 -0.00065 -0.00035 2.10639 A71 2.07539 0.00001 -0.00342 0.00776 0.00434 2.07973 A72 2.10106 -0.00003 0.00312 -0.00711 -0.00399 2.09707 A73 3.14135 -0.00008 -0.00202 0.00132 -0.00070 3.14066 A74 3.14149 -0.00001 -0.00036 0.00030 -0.00006 3.14143 D1 -0.00923 0.00015 0.00793 -0.01085 -0.00292 -0.01215 D2 3.07933 0.00016 0.01600 -0.02811 -0.01211 3.06722 D3 0.00273 -0.00017 -0.00983 0.01403 0.00420 0.00693 D4 3.12937 -0.00003 -0.00461 0.00834 0.00373 3.13310 D5 -2.91064 -0.00049 -0.00690 0.00587 -0.00103 -2.91167 D6 -0.82293 0.00054 -0.00731 0.01411 0.00676 -0.81617 D7 1.24989 -0.00045 -0.01219 0.01972 0.00757 1.25746 D8 0.00185 0.00008 0.00206 -0.00244 -0.00038 0.00147 D9 3.13684 0.00002 0.00086 -0.00138 -0.00053 3.13632 D10 -0.00487 -0.00004 -0.00153 0.00232 0.00079 -0.00408 D11 3.13647 -0.00003 -0.00400 0.00815 0.00416 3.14063 D12 -0.00482 0.00004 0.00061 0.00005 0.00066 -0.00416 D13 -3.10976 0.00002 0.00288 -0.00622 -0.00335 -3.11310 D14 0.00183 -0.00007 -0.00168 0.00149 -0.00018 0.00165 D15 -3.13328 -0.00002 -0.00049 0.00044 -0.00005 -3.13333 D16 0.00642 0.00001 0.00066 -0.00165 -0.00099 0.00544 D17 -3.13494 -0.00001 0.00302 -0.00719 -0.00417 -3.13911 D18 3.10724 0.00004 -0.00213 0.00592 0.00378 3.11102 D19 -0.03412 0.00002 0.00022 0.00039 0.00060 -0.03352 D20 1.78677 0.00008 -0.00280 0.00823 0.00542 1.79218 D21 -0.32957 -0.00002 -0.00224 0.00579 0.00356 -0.32601 D22 -2.40550 0.00004 -0.00098 0.00314 0.00217 -2.40332 D23 -1.31009 0.00003 0.00011 0.00023 0.00033 -1.30976 D24 2.85677 -0.00007 0.00067 -0.00221 -0.00154 2.85523 D25 0.78083 -0.00001 0.00193 -0.00486 -0.00292 0.77792 D26 0.01334 -0.00008 -0.00365 0.00435 0.00070 0.01404 D27 -3.07742 -0.00006 -0.01122 0.02055 0.00933 -3.06808 D28 -0.01148 -0.00006 -0.00410 0.00674 0.00264 -0.00884 D29 3.14018 0.00001 -0.00015 0.00118 0.00102 3.14121 D30 1.13196 0.00025 0.01518 -0.02083 -0.00565 1.12631 D31 -0.96804 -0.00054 0.02053 -0.03945 -0.01892 -0.98696 D32 -3.02266 0.00018 0.00738 -0.00587 0.00152 -3.02113 D33 -3.05924 0.00027 0.01259 -0.01447 -0.00188 -3.06112 D34 1.12395 -0.00052 0.01795 -0.03309 -0.01515 1.10880 D35 -0.93067 0.00020 0.00480 0.00049 0.00530 -0.92538 D36 -0.97670 0.00040 0.01251 -0.01299 -0.00047 -0.97718 D37 -3.07670 -0.00039 0.01787 -0.03160 -0.01374 -3.09044 D38 1.15186 0.00033 0.00472 0.00197 0.00670 1.15857 D39 -0.01865 -0.00065 -0.07276 -0.02705 -0.09982 -0.11848 D40 -3.09504 -0.00091 -0.07286 -0.03983 -0.11271 3.07544 D41 2.01470 -0.00058 -0.07659 -0.01468 -0.09125 1.92345 D42 -1.06168 -0.00084 -0.07669 -0.02745 -0.10414 -1.16582 D43 -2.15443 -0.00047 -0.06033 -0.05219 -0.11250 -2.26693 D44 1.05238 -0.00073 -0.06043 -0.06496 -0.12539 0.92699 D45 0.12253 -0.00039 -0.00458 -0.00105 -0.00564 0.11689 D46 -3.00978 -0.00034 0.00631 -0.02251 -0.01619 -3.02597 D47 -1.93406 0.00022 -0.00188 -0.00416 -0.00599 -1.94005 D48 1.21682 0.00027 0.00900 -0.02561 -0.01655 1.20027 D49 2.24981 -0.00033 -0.01364 0.01978 0.00608 2.25589 D50 -0.88249 -0.00028 -0.00276 -0.00168 -0.00448 -0.88698 D51 -3.10593 0.00002 0.00384 -0.01064 -0.00684 -3.11277 D52 -0.03787 -0.00009 -0.01290 0.02275 0.00983 -0.02803 D53 -0.02784 0.00028 0.00382 0.00205 0.00583 -0.02201 D54 3.04023 0.00017 -0.01291 0.03544 0.02250 3.06273 D55 0.06540 -0.00053 0.00020 -0.01387 -0.01370 0.05170 D56 -3.12470 0.00010 -0.00056 0.00557 0.00496 -3.11974 D57 -3.01166 -0.00084 0.00016 -0.02679 -0.02663 -3.03829 D58 0.08143 -0.00021 -0.00060 -0.00735 -0.00797 0.07345 D59 3.14113 -0.00002 0.00719 -0.01744 -0.01025 3.13088 D60 -0.06338 -0.00009 -0.00462 0.00588 0.00122 -0.06216 D61 0.07048 0.00005 0.02309 -0.04932 -0.02625 0.04424 D62 -3.13403 -0.00002 0.01128 -0.02601 -0.01477 3.13438 D63 -3.10660 -0.00015 -0.01115 0.01844 0.00728 -3.09932 D64 0.10664 -0.00003 0.00086 -0.00295 -0.00210 0.10454 D65 0.09870 -0.00008 0.00067 -0.00486 -0.00420 0.09450 D66 -2.97125 0.00004 0.01268 -0.02626 -0.01358 -2.98483 D67 -0.04421 0.00014 0.00307 -0.00140 0.00167 -0.04254 D68 3.02237 0.00000 -0.00951 0.02099 0.01148 3.03385 D69 3.04659 0.00064 -0.00405 0.02777 0.02369 3.07028 D70 -0.04530 -0.00000 -0.00325 0.00780 0.00455 -0.04075 D71 0.07706 0.00002 -0.00088 0.00257 0.00168 0.07875 D72 -3.12218 0.00002 0.00773 -0.01580 -0.00808 -3.13026 D73 -3.07364 -0.00004 -0.01153 0.02357 0.01204 -3.06159 D74 0.01031 -0.00004 -0.00292 0.00519 0.00228 0.01259 D75 0.00425 0.00018 0.01022 -0.01507 -0.00485 -0.00060 D76 3.13511 0.00011 0.00596 -0.00905 -0.00309 3.13202 D77 -3.12093 0.00002 0.00445 -0.00873 -0.00428 -3.12520 D78 0.00993 -0.00005 0.00020 -0.00271 -0.00251 0.00742 D79 -3.04693 -0.00005 -0.00063 -0.00119 -0.00182 -3.04875 D80 0.09378 -0.00005 -0.00067 -0.00093 -0.00159 0.09218 D81 0.10590 0.00002 0.00380 -0.00744 -0.00364 0.10226 D82 -3.03658 0.00003 0.00376 -0.00718 -0.00341 -3.03999 D83 -3.13829 0.00000 0.00058 -0.00124 -0.00066 -3.13895 D84 0.01190 -0.00000 0.00177 -0.00399 -0.00221 0.00969 D85 0.00418 -0.00000 0.00062 -0.00150 -0.00088 0.00330 D86 -3.12881 -0.00001 0.00181 -0.00425 -0.00244 -3.13124 D87 3.13874 -0.00000 -0.00101 0.00208 0.00107 3.13982 D88 -0.00212 -0.00000 -0.00122 0.00264 0.00142 -0.00070 D89 -0.00371 0.00000 -0.00104 0.00233 0.00128 -0.00242 D90 3.13861 0.00000 -0.00126 0.00289 0.00163 3.14025 D91 -0.00164 0.00000 0.00021 -0.00035 -0.00014 -0.00178 D92 -3.14016 0.00000 0.00044 -0.00094 -0.00049 -3.14065 D93 3.13152 0.00001 -0.00098 0.00239 0.00141 3.13292 D94 -0.00700 0.00001 -0.00075 0.00180 0.00105 -0.00595 D95 -0.00143 0.00000 -0.00063 0.00141 0.00078 -0.00065 D96 -3.14159 0.00000 -0.00016 0.00041 0.00024 -3.14135 D97 3.13711 0.00000 -0.00085 0.00197 0.00112 3.13823 D98 -0.00306 0.00000 -0.00038 0.00097 0.00059 -0.00247 D99 0.00189 -0.00000 0.00020 -0.00058 -0.00038 0.00151 D100 -3.14064 -0.00000 0.00051 -0.00114 -0.00063 -3.14128 D101 -3.14113 -0.00000 -0.00026 0.00042 0.00016 -3.14097 D102 -0.00048 -0.00000 0.00004 -0.00014 -0.00010 -0.00058 D103 0.00070 0.00000 0.00064 -0.00130 -0.00066 0.00004 D104 3.14155 0.00000 0.00085 -0.00186 -0.00101 3.14055 D105 -3.13994 -0.00000 0.00034 -0.00075 -0.00041 -3.14035 D106 0.00091 -0.00000 0.00055 -0.00131 -0.00076 0.00015 Item Value Threshold Converged? Maximum Force 0.001522 0.000002 NO RMS Force 0.000383 0.000001 NO Maximum Displacement 0.427503 0.000006 NO RMS Displacement 0.069681 0.000004 NO Predicted change in Energy=-3.540562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.161945 5.333280 7.730388 2 9 0 -0.196963 7.479689 1.304377 3 9 0 2.803760 10.156567 4.978413 4 8 0 2.695196 5.905979 5.015034 5 1 0 1.754201 5.713191 4.984057 6 7 0 5.171818 6.062075 1.640437 7 7 0 4.921076 8.121792 2.529397 8 7 0 4.737613 7.172048 3.475703 9 7 0 1.859366 7.713476 8.740459 10 7 0 -0.056349 9.180258 15.951039 11 6 0 5.179753 7.408690 1.448050 12 6 0 4.886870 5.952042 2.927021 13 6 0 4.392152 7.524959 4.830935 14 6 0 2.890051 7.297529 5.129421 15 6 0 2.000346 8.102086 4.113704 16 6 0 1.255961 7.421627 3.146433 17 6 0 0.503740 8.151036 2.236745 18 6 0 0.412022 9.546436 2.307064 19 6 0 1.186530 10.193753 3.244353 20 6 0 1.979848 9.498424 4.111383 21 6 0 2.533124 7.817885 6.461899 22 6 0 2.172556 7.101647 7.590981 23 6 0 1.749311 5.493072 9.361394 24 6 0 1.628222 6.837033 9.731717 25 6 0 1.269208 7.320886 11.074752 26 6 0 1.129523 6.439376 12.156426 27 6 0 0.788005 6.913349 13.412413 28 6 0 0.582516 8.287563 13.602832 29 6 0 0.722179 9.179229 12.529286 30 6 0 1.062849 8.693730 11.278259 31 6 0 0.230311 8.780358 14.897422 32 1 0 5.385769 7.874753 0.494594 33 1 0 4.782159 5.041796 3.497374 34 1 0 1.287189 6.343860 3.050388 35 1 0 -0.303308 10.059176 1.666946 36 1 0 2.551883 8.895464 6.589385 37 1 0 1.599627 4.614361 9.972032 38 1 0 1.292177 5.375604 12.030702 39 1 0 0.682409 6.227479 14.244417 40 1 0 0.563033 10.240558 12.679637 41 1 0 1.172338 9.373595 10.442044 42 1 0 4.647399 8.571509 4.978001 43 1 0 4.967584 6.908781 5.523686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173920 0.000000 3 F 5.590115 5.446885 0.000000 4 O 2.825860 4.960859 4.252132 0.000000 5 H 2.802306 4.524113 4.565654 0.961040 0.000000 6 N 6.832128 5.562946 5.789184 4.188786 4.793915 7 N 6.514515 5.301631 3.823744 4.005341 4.675020 8 N 5.302591 5.399939 3.860736 2.853758 3.647485 9 N 2.603293 7.718708 4.584055 4.224269 4.257083 10 N 9.343403 14.745725 11.381209 11.742577 11.643596 11 C 7.272019 5.379104 5.065534 4.599406 5.206964 12 C 5.557015 5.550858 5.121092 3.027434 3.755272 13 C 4.264282 5.787801 3.077352 2.352584 3.203863 14 C 3.339676 4.918719 2.864324 1.409774 1.954843 15 C 4.557719 3.620478 2.369407 2.473479 2.554392 16 C 5.118070 2.346813 3.637544 2.803615 2.558097 17 C 6.392926 1.345735 4.102315 4.190662 3.880008 18 C 7.086985 2.376486 3.637138 5.079263 4.864309 19 C 6.685816 3.611607 2.371451 4.878155 4.839861 20 C 5.520759 4.085717 1.365182 3.772794 3.891076 21 C 2.814267 5.845322 2.782698 2.403138 2.687094 22 C 1.773885 6.728962 4.068964 2.887608 2.983099 23 C 1.689966 8.523506 6.486183 4.467218 4.382870 24 C 2.559581 8.646639 5.915665 4.924672 4.880488 25 C 3.991532 9.881047 6.896469 6.384010 6.317947 26 C 4.677517 10.982203 8.254965 7.330439 7.236052 27 C 6.055555 12.161227 9.258190 8.669957 8.568027 28 C 6.760768 12.349585 9.099874 9.158910 9.071026 29 C 6.316144 11.389989 7.893279 8.430359 8.367136 30 C 5.008795 10.126171 6.697665 7.047276 6.998468 31 C 8.184127 13.661814 10.339406 10.582973 10.488305 32 H 8.319185 5.654973 5.654917 5.616906 6.165705 33 H 4.986872 5.961897 5.680530 2.721308 3.439409 34 H 4.867121 2.557610 4.533652 2.456432 2.086845 35 H 8.073221 2.607014 4.541935 6.119622 5.841589 36 H 3.760730 6.123061 2.061323 3.381736 3.652428 37 H 2.420334 9.304089 7.556600 5.238356 5.109913 38 H 4.387595 11.031716 8.653166 7.174215 7.069840 39 H 6.739525 13.030194 10.285752 9.451782 9.336353 40 H 7.150732 11.730154 8.021020 9.059847 9.007656 41 H 4.965536 9.431799 5.755506 6.617847 6.597480 42 H 4.923336 6.177008 2.431340 3.304167 4.067015 43 H 3.901710 6.693358 3.940504 2.535367 3.470801 6 7 8 9 10 6 N 0.000000 7 N 2.257334 0.000000 8 N 2.188328 1.353207 0.000000 9 N 8.006858 6.936720 6.024542 0.000000 10 N 15.551531 14.353939 13.514769 7.603543 0.000000 11 C 1.360312 1.320886 2.088748 8.018547 15.520693 12 C 1.322347 2.206148 1.346010 6.787083 14.299714 13 C 3.595441 2.435785 1.442409 4.662072 12.090735 14 C 4.348082 3.400676 2.482743 3.778216 11.372482 15 C 4.509649 3.322812 2.960515 4.645186 12.062957 16 C 4.410254 3.782066 3.506082 5.634039 12.991261 17 C 5.148815 4.427116 4.518752 6.657888 13.764259 18 C 5.936397 4.733984 5.070915 6.844203 13.656922 19 C 5.960355 4.330245 4.668450 6.067261 12.807489 20 C 5.301202 3.612287 3.663521 4.962752 12.017686 21 C 5.769928 4.610775 3.767525 2.378379 9.930015 22 C 6.744276 5.849333 4.849741 1.339299 8.898270 23 C 8.464662 7.977872 6.811040 2.308218 7.763965 24 C 8.867156 8.022899 6.994159 1.343195 6.856270 25 C 10.286946 9.327415 8.354491 2.439536 5.384472 26 C 11.272469 10.482657 9.429214 3.718176 4.828851 27 C 12.590549 11.703959 10.696006 4.859545 3.506626 28 C 13.004361 11.894181 11.003088 5.059900 2.592128 29 C 12.168935 10.897096 10.105437 4.218630 3.509202 30 C 10.802632 9.578915 8.757813 2.834742 4.829512 31 C 14.406777 13.244056 12.383783 6.457573 1.162842 32 H 2.155118 2.101760 3.130641 8.969717 16.438451 33 H 2.154302 3.231509 2.130827 6.570429 13.986844 34 H 4.142186 4.078922 3.573824 5.880488 13.276936 35 H 6.778977 5.638392 6.084243 7.759772 14.313239 36 H 6.275687 4.763942 4.176433 2.550254 9.722373 37 H 9.179973 8.872818 7.654476 3.344959 7.703128 38 H 11.112177 10.534954 9.396076 4.075911 5.626984 39 H 13.380676 12.601445 11.545652 5.821252 3.489588 40 H 12.671407 11.247625 10.561973 4.856309 3.494273 41 H 10.219115 8.844774 8.129447 2.474549 5.647660 42 H 4.208517 2.504557 2.055123 4.760823 11.954220 43 H 3.979730 3.230995 2.077602 4.544907 11.795303 11 12 13 14 15 11 C 0.000000 12 C 2.096415 0.000000 13 C 3.475306 2.518671 0.000000 14 C 4.336771 3.263156 1.548265 0.000000 15 C 4.206559 3.789845 2.562856 1.571804 0.000000 16 C 4.275607 3.923177 3.561449 2.572526 1.397406 17 C 4.799815 4.952159 4.716094 3.845846 2.401083 18 C 5.295198 5.773064 5.128131 4.377660 2.805863 19 C 5.189327 5.637848 4.462703 3.852737 2.406894 20 C 4.658296 4.736065 3.198676 2.590138 1.396491 21 C 5.684256 4.638626 2.490348 1.474336 2.424591 22 C 6.846395 5.517392 3.567023 2.571468 3.622429 23 C 8.835075 7.173290 5.624787 4.739931 5.865852 24 C 9.031019 7.596439 5.668352 4.794309 5.770694 25 C 10.391028 9.019242 6.984244 6.162356 7.042799 26 C 11.489703 9.976827 8.092346 7.294840 8.258833 27 C 12.754560 11.299038 9.327685 8.554189 9.452452 28 C 13.024812 11.745427 9.593803 8.837623 9.596259 29 C 12.074708 10.952757 8.687342 7.937158 8.579975 30 C 10.734674 9.585571 7.349711 6.564774 7.249813 31 C 14.396668 13.151936 10.964994 10.231659 10.949048 32 H 1.081081 3.140449 4.462453 5.295604 4.960920 33 H 3.155946 1.079266 2.845451 3.366301 4.181354 34 H 4.342051 3.623043 3.769103 2.793032 2.174992 35 H 6.094010 6.737528 6.203260 5.460126 3.888914 36 H 5.962342 5.246790 2.890850 2.190719 2.657562 37 H 9.658356 7.888443 6.534574 5.684669 6.829700 38 H 11.455969 9.804648 8.128113 7.339937 8.403218 39 H 13.615006 12.076292 10.200945 9.439377 10.386648 40 H 12.469247 11.497845 9.145422 8.431026 8.945062 41 H 10.040526 9.054300 6.728239 5.956892 6.507705 42 H 3.754478 3.335487 1.087219 2.175827 2.823873 43 H 4.111659 2.768490 1.091193 2.150049 3.495215 16 17 18 19 20 16 C 0.000000 17 C 1.387590 0.000000 18 C 2.435484 1.400178 0.000000 19 C 2.774724 2.377850 1.377459 0.000000 20 C 2.401713 2.740186 2.390805 1.365495 0.000000 21 C 3.574980 4.699076 4.974899 4.220269 2.941982 22 C 4.549345 5.705612 6.082455 5.424624 4.229573 23 C 6.525984 7.705637 8.245100 7.735070 6.607467 24 C 6.621653 7.691922 7.996592 7.317688 6.228548 25 C 7.928970 8.909851 9.086264 8.341184 7.330429 26 C 9.064259 10.085705 10.352708 9.670762 8.648905 27 C 10.289202 11.247587 11.419426 10.691554 9.726884 28 C 10.513784 11.367179 11.366979 10.549714 9.669867 29 C 9.560964 10.346076 10.233517 9.351731 8.517319 30 C 8.232990 9.075025 9.035100 8.173678 7.269975 31 C 11.873662 12.679256 12.614952 11.777353 10.950577 32 H 4.928781 5.190918 5.551371 5.529245 5.226640 33 H 4.268586 5.437042 6.388013 6.287705 5.300140 34 H 1.082489 2.131125 3.402196 3.856090 3.399524 35 H 3.402480 2.148720 1.088279 2.173923 3.391536 36 H 3.963020 4.867703 4.831257 3.839138 2.613672 37 H 7.388345 8.575762 9.191708 8.749967 7.638446 38 H 9.116894 10.210105 10.616951 10.021260 8.954673 39 H 11.176771 12.162079 12.393102 11.704139 10.726641 40 H 9.965364 10.650051 10.396869 9.455978 8.716255 41 H 7.552689 8.322776 8.172262 7.244282 6.383176 42 H 4.022278 4.986100 5.101255 4.197002 2.953985 43 H 4.437396 5.680940 6.169037 5.502978 4.198502 21 22 23 24 25 21 C 0.000000 22 C 1.384859 0.000000 23 C 3.798182 2.429200 0.000000 24 C 3.531661 2.224650 1.399297 0.000000 25 C 4.808628 3.605657 2.550881 1.471987 0.000000 26 C 6.024784 4.729673 3.015267 2.507199 1.402352 27 C 7.223107 5.986778 4.399096 3.776151 2.421220 28 C 7.417438 6.330638 5.211563 4.264161 2.792347 29 C 6.476571 5.550387 4.967725 3.759413 2.422468 30 C 5.111373 4.166797 3.793390 2.481685 1.403104 31 C 8.797008 7.744318 6.615226 5.693433 4.221632 32 H 6.614344 7.828228 9.875038 10.025990 11.366292 33 H 4.642546 5.273579 6.617292 7.213684 8.657467 34 H 3.919632 4.687761 6.384841 6.708180 8.083645 35 H 6.005024 7.069023 9.179711 8.896828 9.923601 36 H 1.085256 2.089226 4.461438 3.868403 4.923725 37 H 4.843037 3.490593 1.080470 2.235808 2.941163 38 H 6.206146 4.844111 2.710715 2.744819 2.167600 39 H 8.156110 6.874076 5.051885 4.650869 3.403917 40 H 6.957792 6.191748 5.912411 4.626969 3.405705 41 H 4.484811 3.780310 4.069295 2.673302 2.150190 42 H 2.690736 3.887545 6.090141 5.892508 7.081426 43 H 2.762844 3.481822 5.204759 5.372523 6.682974 26 27 28 29 30 26 C 0.000000 27 C 1.385203 0.000000 28 C 2.409792 1.402480 0.000000 29 C 2.794949 2.432788 1.402524 0.000000 30 C 2.420275 2.792832 2.408180 1.384498 0.000000 31 C 3.715082 2.449897 1.429286 2.451346 3.714696 32 H 12.496971 13.745319 13.966659 12.972454 11.646707 33 H 9.501273 10.851912 11.414565 10.732066 9.365472 34 H 9.107904 10.389662 10.753075 9.909998 8.559794 35 H 11.188618 12.208325 12.099119 10.946067 9.803477 36 H 6.248794 7.320776 7.310020 6.221798 4.923764 37 H 2.885006 4.216669 5.263994 5.305420 4.316898 38 H 1.083456 2.127904 3.384482 3.878279 3.410091 39 H 2.145814 1.083420 2.159990 3.414100 3.876238 40 H 3.878613 3.414366 2.160291 1.083675 2.146242 41 H 3.398614 3.876031 3.393808 2.144062 1.083263 42 H 8.273526 9.422511 9.538952 8.532208 7.249633 43 H 7.677519 8.927537 9.295292 8.500402 7.179701 31 32 33 34 35 31 C 0.000000 32 H 15.324501 0.000000 33 H 12.831885 4.172131 0.000000 34 H 12.141076 5.066959 3.756326 0.000000 35 H 13.302843 6.205781 7.374724 4.271671 0.000000 36 H 8.627075 6.798473 5.420832 4.542536 5.808335 37 H 6.594696 10.713863 7.227200 7.141284 10.111460 38 H 4.575805 12.493400 9.225459 9.032363 11.484288 39 H 2.673574 14.625073 11.563423 11.210959 13.185080 40 H 2.676090 13.316572 11.364071 10.413025 11.048204 41 H 4.592356 10.906480 8.945599 7.989310 8.924680 42 H 10.860441 4.596912 3.830051 4.468682 6.138871 43 H 10.668246 5.138069 2.761513 4.470083 7.251327 36 37 38 39 40 36 H 0.000000 37 H 5.538676 0.000000 38 H 6.601834 2.216334 0.000000 39 H 8.319411 4.657973 2.449090 0.000000 40 H 6.546447 6.329276 4.961910 4.309012 0.000000 41 H 4.120041 4.801437 4.303734 4.959447 2.475822 42 H 2.663211 7.063163 8.438715 10.348047 8.875976 43 H 3.304275 6.032850 7.628925 9.740536 9.039272 41 42 43 41 H 0.000000 42 H 6.524964 0.000000 43 H 6.683521 1.779032 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3180272 0.0584505 0.0550947 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.8304924013 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000322 0.009853 -0.004893 Rot= 1.000000 -0.000387 0.000196 -0.000142 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 37701075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2975 2927. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3240. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2872 1390. Error on total polarization charges = 0.00575 SCF Done: E(RAPF) = -1753.53193632 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000998562 -0.000369231 -0.002125972 2 9 0.000003628 0.001100856 0.001419214 3 9 0.002324894 0.002402856 -0.002117786 4 8 0.005768474 0.001425628 0.000815285 5 1 -0.005883242 0.000203117 -0.000467200 6 7 0.000050731 -0.002401685 0.000795619 7 7 -0.000285594 0.003584637 0.001508974 8 7 0.000948128 0.002794371 -0.001284048 9 7 -0.000396148 -0.001301517 0.001044433 10 7 0.000177760 -0.000244652 -0.000655319 11 6 -0.001504595 -0.003618013 0.006219596 12 6 0.001472834 0.000695548 -0.005377180 13 6 -0.001081315 -0.000439307 -0.003074611 14 6 -0.001089872 0.002387965 -0.000232843 15 6 0.000228136 0.000649023 0.000506134 16 6 -0.000358665 0.000232103 0.000719140 17 6 -0.000032015 0.000555558 -0.001996879 18 6 0.001126640 -0.001213474 -0.000094119 19 6 -0.001054066 -0.001580915 -0.000343210 20 6 -0.000685364 -0.001148106 -0.000156331 21 6 -0.000443507 -0.002238132 0.002994601 22 6 0.000841569 0.000857776 -0.001368265 23 6 -0.001140654 0.000889159 0.001392688 24 6 0.000236915 -0.000086989 0.000563270 25 6 0.000184089 -0.000350262 -0.000425888 26 6 -0.000223317 0.001901876 -0.000334769 27 6 0.000064004 0.001498570 -0.001010408 28 6 -0.000214660 0.000184072 0.000801176 29 6 0.000134323 -0.002110318 0.000350753 30 6 0.000259507 -0.001266315 -0.000300810 31 6 -0.000385581 0.000468382 0.001506607 32 1 -0.000041231 -0.000003487 -0.000075597 33 1 -0.000062049 -0.000949364 -0.000375166 34 1 0.000418229 -0.000675782 -0.000137931 35 1 -0.000339663 0.000145221 -0.000194109 36 1 -0.000665798 -0.001570249 0.000388979 37 1 -0.000277075 -0.000254814 0.000621066 38 1 0.000251637 -0.000876068 -0.000407445 39 1 -0.000190969 -0.000018088 0.000913252 40 1 -0.000186981 0.000512801 0.000540798 41 1 0.000238541 -0.000006640 -0.000879494 42 1 -0.000049529 0.001088772 -0.000384606 43 1 0.000863289 -0.000854882 0.000718400 ------------------------------------------------------------------- Cartesian Forces: Max 0.006219596 RMS 0.001523174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006568895 RMS 0.001434572 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= 8.08D-04 DEPred=-3.54D-04 R=-2.28D+00 Trust test=-2.28D+00 RLast= 2.83D-01 DXMaxT set to 1.96D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00921 0.01110 0.01138 0.01177 Eigenvalues --- 0.01434 0.01531 0.01544 0.01577 0.01688 Eigenvalues --- 0.01690 0.01699 0.01785 0.01821 0.01943 Eigenvalues --- 0.02028 0.02066 0.02067 0.02101 0.02129 Eigenvalues --- 0.02137 0.02171 0.02172 0.02172 0.02190 Eigenvalues --- 0.02203 0.02206 0.02213 0.02240 0.02255 Eigenvalues --- 0.02265 0.02312 0.02448 0.02451 0.02509 Eigenvalues --- 0.02547 0.03263 0.04359 0.05512 0.06647 Eigenvalues --- 0.06814 0.07603 0.09401 0.12731 0.14264 Eigenvalues --- 0.15977 0.15991 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16078 Eigenvalues --- 0.16696 0.17832 0.19927 0.22003 0.22083 Eigenvalues --- 0.22179 0.22974 0.23461 0.23601 0.23657 Eigenvalues --- 0.23753 0.24103 0.24664 0.24967 0.24977 Eigenvalues --- 0.24986 0.24990 0.24998 0.24999 0.25000 Eigenvalues --- 0.25902 0.26221 0.27462 0.27929 0.30510 Eigenvalues --- 0.34307 0.34394 0.34951 0.34961 0.35259 Eigenvalues --- 0.35301 0.35354 0.35371 0.35440 0.35521 Eigenvalues --- 0.35523 0.35771 0.35786 0.35868 0.36061 Eigenvalues --- 0.39633 0.40975 0.41573 0.42354 0.42477 Eigenvalues --- 0.42827 0.43926 0.44369 0.45354 0.45471 Eigenvalues --- 0.46017 0.46587 0.46601 0.46815 0.47611 Eigenvalues --- 0.48178 0.48767 0.51555 0.51594 0.52027 Eigenvalues --- 0.53808 0.53921 0.54388 0.55748 0.56933 Eigenvalues --- 0.59371 0.62785 1.26271 RFO step: Lambda=-1.67272508D-04 EMin= 2.30549308D-03 Quartic linear search produced a step of -0.75183. Iteration 1 RMS(Cart)= 0.05352781 RMS(Int)= 0.00127334 Iteration 2 RMS(Cart)= 0.00203460 RMS(Int)= 0.00001113 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00001103 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35216 0.00044 0.00531 -0.00209 0.00323 3.35538 R2 3.19357 0.00249 0.00993 -0.00146 0.00846 3.20203 R3 2.54307 -0.00153 -0.00530 0.00122 -0.00409 2.53898 R4 2.57982 0.00122 -0.00689 0.00324 -0.00366 2.57616 R5 1.81610 0.00573 0.00848 0.00036 0.00884 1.82494 R6 2.66409 -0.00162 0.00392 -0.00343 0.00049 2.66457 R7 2.57062 -0.00057 -0.00078 -0.00027 -0.00105 2.56957 R8 2.49887 -0.00480 -0.00510 -0.00121 -0.00631 2.49256 R9 2.55719 -0.00287 -0.00031 -0.00209 -0.00240 2.55479 R10 2.49611 -0.00016 -0.00088 0.00022 -0.00066 2.49546 R11 2.54359 0.00300 0.00424 0.00059 0.00482 2.54841 R12 2.72576 -0.00121 -0.00332 0.00026 -0.00306 2.72270 R13 2.53091 0.00084 -0.00214 0.00145 -0.00069 2.53022 R14 2.53827 0.00007 0.00241 -0.00093 0.00147 2.53975 R15 2.19745 -0.00072 -0.00046 -0.00003 -0.00049 2.19696 R16 2.04295 0.00006 0.00075 -0.00032 0.00042 2.04337 R17 2.03952 0.00061 0.00157 -0.00003 0.00154 2.04106 R18 2.92580 0.00055 -0.00093 0.00168 0.00075 2.92655 R19 2.05455 0.00098 0.00179 -0.00037 0.00142 2.05597 R20 2.06206 0.00139 0.00304 0.00037 0.00342 2.06547 R21 2.97028 0.00086 -0.00053 0.00115 0.00062 2.97090 R22 2.78609 0.00190 0.00127 0.00031 0.00159 2.78768 R23 2.64072 0.00072 0.00110 0.00063 0.00173 2.64245 R24 2.63899 0.00098 -0.00024 0.00056 0.00032 2.63931 R25 2.62216 0.00017 0.00074 -0.00036 0.00039 2.62255 R26 2.04561 0.00070 0.00133 -0.00000 0.00133 2.04694 R27 2.64595 -0.00237 -0.00004 -0.00223 -0.00227 2.64368 R28 2.60302 -0.00104 -0.00710 0.00206 -0.00505 2.59797 R29 2.05655 0.00041 0.00050 0.00022 0.00073 2.05728 R30 2.58041 0.00025 -0.00283 0.00128 -0.00156 2.57885 R31 2.61700 0.00038 0.00252 -0.00073 0.00180 2.61880 R32 2.05084 -0.00153 -0.00053 -0.00053 -0.00106 2.04978 R33 2.64429 -0.00061 -0.00494 0.00151 -0.00343 2.64086 R34 2.04179 0.00060 0.00112 0.00019 0.00131 2.04311 R35 2.78165 -0.00003 -0.00015 0.00003 -0.00012 2.78154 R36 2.65006 -0.00059 -0.00088 -0.00016 -0.00104 2.64902 R37 2.65148 -0.00126 -0.00106 -0.00073 -0.00179 2.64969 R38 2.61765 0.00112 0.00057 0.00075 0.00132 2.61897 R39 2.04743 0.00094 0.00224 0.00012 0.00236 2.04979 R40 2.65030 -0.00096 -0.00074 -0.00059 -0.00133 2.64897 R41 2.04737 0.00073 0.00169 0.00011 0.00180 2.04917 R42 2.65039 -0.00058 -0.00069 -0.00024 -0.00093 2.64945 R43 2.70096 0.00090 0.00083 0.00056 0.00139 2.70235 R44 2.61632 0.00135 0.00108 0.00073 0.00181 2.61813 R45 2.04785 0.00061 0.00157 0.00001 0.00159 2.04944 R46 2.04707 0.00070 0.00131 0.00024 0.00156 2.04863 A1 1.55384 0.00021 -0.00099 0.00081 -0.00021 1.55364 A2 1.91342 -0.00246 -0.01282 -0.00008 -0.01290 1.90052 A3 1.79387 -0.00283 -0.00347 -0.00467 -0.00814 1.78573 A4 1.79275 -0.00400 -0.00437 -0.00533 -0.00970 1.78305 A5 1.91351 0.00125 -0.00013 0.00260 0.00247 1.91599 A6 2.11506 -0.00198 -0.00450 -0.00140 -0.00590 2.10917 A7 2.25405 0.00073 0.00452 -0.00113 0.00340 2.25745 A8 1.95578 0.00129 0.00297 0.00060 0.00356 1.95934 A9 2.00150 0.00461 0.00600 0.00622 0.01222 2.01372 A10 2.15629 -0.00234 -0.00359 -0.00292 -0.00651 2.14978 A11 2.12538 -0.00227 -0.00240 -0.00332 -0.00573 2.11965 A12 1.92313 0.00098 0.00197 0.00118 0.00314 1.92627 A13 2.22088 -0.00131 -0.00365 -0.00161 -0.00526 2.21562 A14 2.13917 0.00033 0.00169 0.00044 0.00213 2.14130 A15 1.95795 0.00202 0.00535 0.00072 0.00607 1.96402 A16 1.88218 -0.00090 -0.00420 -0.00097 -0.00517 1.87701 A17 1.90925 -0.00059 0.00126 -0.00140 -0.00014 1.90911 A18 1.92100 -0.00072 -0.00152 -0.00013 -0.00165 1.91936 A19 1.88208 -0.00026 -0.00147 0.00111 -0.00035 1.88172 A20 1.91121 0.00044 0.00057 0.00068 0.00125 1.91246 A21 1.83739 0.00226 -0.00099 -0.00080 -0.00177 1.83562 A22 1.95474 -0.00184 -0.00739 -0.00078 -0.00816 1.94659 A23 1.96953 -0.00358 -0.00849 -0.00690 -0.01538 1.95415 A24 1.92772 -0.00232 -0.00102 0.00348 0.00242 1.93013 A25 1.93614 0.00056 0.00978 0.00138 0.01111 1.94724 A26 1.84039 0.00470 0.00805 0.00377 0.01177 1.85215 A27 2.09390 -0.00543 -0.00221 -0.00295 -0.00516 2.08874 A28 2.11905 0.00657 -0.00066 0.00559 0.00493 2.12398 A29 2.06908 -0.00118 0.00238 -0.00260 -0.00020 2.06889 A30 2.07899 0.00121 0.00442 0.00016 0.00462 2.08360 A31 2.13042 -0.00079 -0.00134 0.00094 -0.00039 2.13003 A32 2.07241 -0.00041 -0.00376 -0.00096 -0.00471 2.06770 A33 2.06490 0.00069 0.00329 -0.00020 0.00307 2.06796 A34 2.09192 -0.00042 -0.00022 -0.00069 -0.00094 2.09098 A35 2.12523 -0.00030 -0.00349 0.00067 -0.00282 2.12241 A36 2.05519 -0.00030 -0.00861 0.00277 -0.00584 2.04936 A37 2.07494 0.00012 0.00455 -0.00175 0.00280 2.07774 A38 2.15126 0.00019 0.00361 -0.00105 0.00255 2.15381 A39 2.11697 0.00184 0.02041 -0.00578 0.01462 2.13159 A40 2.06250 0.00329 0.00748 0.00024 0.00770 2.07019 A41 2.10413 -0.00205 0.00769 -0.00530 0.00237 2.10649 A42 2.11617 -0.00131 -0.01566 0.00490 -0.01078 2.10539 A43 2.23617 -0.00275 -0.00125 -0.00393 -0.00519 2.23098 A44 2.04028 0.00212 0.00299 0.00155 0.00454 2.04483 A45 2.00673 0.00063 -0.00177 0.00238 0.00061 2.00734 A46 1.96769 -0.00102 -0.00185 -0.00047 -0.00234 1.96535 A47 2.19102 -0.00060 -0.00063 -0.00152 -0.00215 2.18887 A48 2.12277 0.00164 0.00283 0.00211 0.00494 2.12771 A49 1.94696 -0.00020 -0.00086 0.00013 -0.00076 1.94620 A50 2.09713 0.00051 0.00242 0.00010 0.00252 2.09965 A51 2.23896 -0.00031 -0.00155 -0.00010 -0.00166 2.23731 A52 2.00039 -0.00027 0.00074 -0.00096 -0.00024 2.00015 A53 2.09534 -0.00039 -0.00316 0.00085 -0.00230 2.09304 A54 2.18741 0.00066 0.00241 0.00007 0.00248 2.18990 A55 2.11932 0.00139 0.00371 0.00072 0.00442 2.12374 A56 2.08268 -0.00054 -0.00080 -0.00050 -0.00129 2.08139 A57 2.08118 -0.00084 -0.00291 -0.00022 -0.00313 2.07805 A58 2.10465 0.00054 0.00186 0.00012 0.00198 2.10663 A59 2.10914 -0.00060 -0.00278 -0.00009 -0.00287 2.10627 A60 2.06938 0.00006 0.00091 -0.00003 0.00089 2.07026 A61 2.08806 0.00060 0.00211 0.00012 0.00223 2.09029 A62 2.09870 0.00029 0.00156 0.00034 0.00189 2.10059 A63 2.09642 -0.00090 -0.00367 -0.00045 -0.00412 2.09230 A64 2.09952 -0.00140 -0.00483 -0.00031 -0.00514 2.09438 A65 2.09084 0.00058 0.00193 0.00021 0.00213 2.09297 A66 2.09283 0.00082 0.00290 0.00010 0.00301 2.09583 A67 2.08657 0.00098 0.00351 0.00023 0.00373 2.09030 A68 2.09651 -0.00097 -0.00403 -0.00038 -0.00441 2.09210 A69 2.10011 -0.00000 0.00052 0.00015 0.00067 2.10078 A70 2.10639 0.00013 0.00026 0.00007 0.00033 2.10672 A71 2.07973 -0.00066 -0.00326 -0.00020 -0.00346 2.07627 A72 2.09707 0.00053 0.00300 0.00013 0.00313 2.10020 A73 3.14066 0.00001 0.00052 -0.00252 -0.00200 3.13866 A74 3.14143 -0.00000 0.00004 -0.00045 -0.00040 3.14103 D1 -0.01215 0.00030 0.00220 0.00951 0.01170 -0.00044 D2 3.06722 0.00064 0.00910 0.01177 0.02086 3.08807 D3 0.00693 -0.00035 -0.00316 -0.01086 -0.01403 -0.00709 D4 3.13310 -0.00013 -0.00280 -0.00257 -0.00537 3.12773 D5 -2.91167 0.00106 0.00077 -0.00222 -0.00143 -2.91310 D6 -0.81617 -0.00134 -0.00508 0.00106 -0.00405 -0.82022 D7 1.25746 0.00094 -0.00569 0.00057 -0.00511 1.25234 D8 0.00147 0.00010 0.00029 0.00262 0.00291 0.00438 D9 3.13632 0.00005 0.00040 0.00070 0.00110 3.13742 D10 -0.00408 -0.00004 -0.00059 -0.00103 -0.00161 -0.00570 D11 3.14063 -0.00014 -0.00313 -0.00092 -0.00404 3.13659 D12 -0.00416 0.00008 -0.00050 0.00220 0.00169 -0.00247 D13 -3.11310 0.00004 0.00252 -0.00013 0.00239 -3.11072 D14 0.00165 -0.00011 0.00014 -0.00302 -0.00289 -0.00124 D15 -3.13333 -0.00006 0.00004 -0.00114 -0.00111 -3.13443 D16 0.00544 -0.00001 0.00074 -0.00072 0.00002 0.00546 D17 -3.13911 0.00008 0.00313 -0.00083 0.00231 -3.13680 D18 3.11102 -0.00003 -0.00284 0.00186 -0.00098 3.11003 D19 -0.03352 0.00006 -0.00045 0.00175 0.00130 -0.03222 D20 1.79218 -0.00028 -0.00407 0.00109 -0.00298 1.78921 D21 -0.32601 -0.00004 -0.00267 0.00146 -0.00121 -0.32722 D22 -2.40332 0.00029 -0.00163 0.00201 0.00037 -2.40296 D23 -1.30976 -0.00032 -0.00025 -0.00181 -0.00205 -1.31181 D24 2.85523 -0.00008 0.00115 -0.00145 -0.00029 2.85494 D25 0.77792 0.00024 0.00219 -0.00090 0.00129 0.77921 D26 0.01404 -0.00013 -0.00053 -0.00531 -0.00585 0.00819 D27 -3.06808 -0.00037 -0.00702 -0.00733 -0.01436 -3.08244 D28 -0.00884 -0.00015 -0.00198 -0.00318 -0.00517 -0.01400 D29 3.14121 -0.00002 -0.00077 0.00126 0.00048 -3.14150 D30 1.12631 0.00042 0.00425 0.00923 0.01348 1.13979 D31 -0.98696 0.00253 0.01423 0.00876 0.02299 -0.96396 D32 -3.02113 -0.00218 -0.00115 0.00115 -0.00001 -3.02114 D33 -3.06112 0.00012 0.00141 0.00838 0.00980 -3.05132 D34 1.10880 0.00223 0.01139 0.00791 0.01931 1.12811 D35 -0.92538 -0.00248 -0.00398 0.00030 -0.00369 -0.92907 D36 -0.97718 0.00008 0.00036 0.00979 0.01015 -0.96703 D37 -3.09044 0.00219 0.01033 0.00933 0.01966 -3.07078 D38 1.15857 -0.00252 -0.00504 0.00171 -0.00334 1.15523 D39 -0.11848 0.00084 0.07505 -0.01922 0.05583 -0.06265 D40 3.07544 0.00162 0.08474 -0.01997 0.06478 3.14022 D41 1.92345 0.00101 0.06860 -0.01848 0.05010 1.97355 D42 -1.16582 0.00179 0.07829 -0.01923 0.05906 -1.10676 D43 -2.26693 0.00322 0.08458 -0.01275 0.07183 -2.19510 D44 0.92699 0.00400 0.09427 -0.01350 0.08079 1.00778 D45 0.11689 0.00066 0.00424 -0.00983 -0.00559 0.11130 D46 -3.02597 0.00087 0.01218 -0.00725 0.00493 -3.02104 D47 -1.94005 -0.00024 0.00451 -0.00523 -0.00071 -1.94076 D48 1.20027 -0.00003 0.01244 -0.00264 0.00981 1.21008 D49 2.25589 -0.00057 -0.00457 -0.01237 -0.01696 2.23893 D50 -0.88698 -0.00036 0.00337 -0.00979 -0.00644 -0.89342 D51 -3.11277 0.00003 0.00514 0.00083 0.00597 -3.10680 D52 -0.02803 0.00021 -0.00739 0.00382 -0.00358 -0.03162 D53 -0.02201 -0.00049 -0.00438 0.00180 -0.00255 -0.02456 D54 3.06273 -0.00031 -0.01691 0.00479 -0.01210 3.05063 D55 0.05170 0.00188 0.01030 0.00499 0.01531 0.06701 D56 -3.11974 -0.00054 -0.00373 -0.00136 -0.00509 -3.12483 D57 -3.03829 0.00278 0.02002 0.00427 0.02432 -3.01398 D58 0.07345 0.00036 0.00599 -0.00209 0.00392 0.07737 D59 3.13088 0.00068 0.00771 0.00475 0.01246 -3.13985 D60 -0.06216 0.00013 -0.00092 -0.00035 -0.00127 -0.06343 D61 0.04424 0.00053 0.01973 0.00180 0.02154 0.06578 D62 3.13438 -0.00002 0.01111 -0.00330 0.00781 -3.14099 D63 -3.09932 -0.00030 -0.00548 -0.00564 -0.01111 -3.11043 D64 0.10454 -0.00033 0.00158 -0.00498 -0.00339 0.10115 D65 0.09450 0.00023 0.00316 -0.00047 0.00269 0.09718 D66 -2.98483 0.00019 0.01021 0.00019 0.01040 -2.97443 D67 -0.04254 -0.00032 -0.00126 0.00012 -0.00113 -0.04367 D68 3.03385 -0.00029 -0.00863 -0.00059 -0.00922 3.02463 D69 3.07028 -0.00243 -0.01781 -0.00530 -0.02307 3.04721 D70 -0.04075 -0.00004 -0.00342 0.00110 -0.00233 -0.04308 D71 0.07875 -0.00011 -0.00127 -0.00055 -0.00181 0.07694 D72 -3.13026 0.00016 0.00607 0.00179 0.00787 -3.12239 D73 -3.06159 -0.00032 -0.00905 -0.00309 -0.01214 -3.07374 D74 0.01259 -0.00004 -0.00171 -0.00075 -0.00246 0.01013 D75 -0.00060 0.00037 0.00365 0.01057 0.01422 0.01362 D76 3.13202 0.00022 0.00232 0.00587 0.00819 3.14021 D77 -3.12520 0.00011 0.00322 0.00144 0.00466 -3.12054 D78 0.00742 -0.00004 0.00189 -0.00326 -0.00137 0.00605 D79 -3.04875 -0.00008 0.00137 -0.00410 -0.00273 -3.05148 D80 0.09218 -0.00009 0.00120 -0.00398 -0.00279 0.08940 D81 0.10226 0.00007 0.00273 0.00085 0.00359 0.10585 D82 -3.03999 0.00006 0.00257 0.00097 0.00353 -3.03646 D83 -3.13895 0.00000 0.00050 -0.00012 0.00038 -3.13857 D84 0.00969 0.00002 0.00167 -0.00027 0.00140 0.01108 D85 0.00330 0.00001 0.00066 -0.00023 0.00043 0.00373 D86 -3.13124 0.00003 0.00183 -0.00038 0.00145 -3.12980 D87 3.13982 -0.00002 -0.00081 -0.00008 -0.00089 3.13893 D88 -0.00070 -0.00002 -0.00107 0.00009 -0.00098 -0.00168 D89 -0.00242 -0.00002 -0.00097 0.00003 -0.00094 -0.00336 D90 3.14025 -0.00002 -0.00123 0.00020 -0.00103 3.13922 D91 -0.00178 0.00001 0.00010 0.00020 0.00030 -0.00147 D92 -3.14065 0.00001 0.00037 0.00007 0.00044 -3.14021 D93 3.13292 -0.00001 -0.00106 0.00035 -0.00071 3.13222 D94 -0.00595 -0.00001 -0.00079 0.00022 -0.00056 -0.00651 D95 -0.00065 -0.00001 -0.00059 0.00003 -0.00056 -0.00121 D96 -3.14135 -0.00000 -0.00018 0.00009 -0.00009 -3.14144 D97 3.13823 -0.00002 -0.00084 0.00015 -0.00069 3.13754 D98 -0.00247 -0.00000 -0.00044 0.00022 -0.00022 -0.00270 D99 0.00151 -0.00000 0.00029 -0.00022 0.00006 0.00157 D100 -3.14128 0.00001 0.00048 -0.00003 0.00044 -3.14083 D101 -3.14097 -0.00002 -0.00012 -0.00029 -0.00041 -3.14138 D102 -0.00058 -0.00000 0.00007 -0.00009 -0.00002 -0.00060 D103 0.00004 0.00002 0.00050 0.00020 0.00069 0.00073 D104 3.14055 0.00002 0.00076 0.00002 0.00078 3.14132 D105 -3.14035 0.00001 0.00031 0.00000 0.00031 -3.14004 D106 0.00015 0.00001 0.00057 -0.00017 0.00040 0.00055 Item Value Threshold Converged? Maximum Force 0.006569 0.000002 NO RMS Force 0.001435 0.000001 NO Maximum Displacement 0.325444 0.000006 NO RMS Displacement 0.053797 0.000004 NO Predicted change in Energy=-2.379208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177498 5.351098 7.719695 2 9 0 -0.310064 7.415390 1.427678 3 9 0 2.941571 10.188751 4.806195 4 8 0 2.707767 5.936268 5.043292 5 1 0 1.758326 5.760559 5.026086 6 7 0 5.159667 6.076053 1.623867 7 7 0 4.927976 8.141142 2.525881 8 7 0 4.746993 7.186506 3.465908 9 7 0 1.881981 7.720711 8.754504 10 7 0 -0.088646 9.155296 15.958817 11 6 0 5.170664 7.423823 1.444040 12 6 0 4.884805 5.965967 2.909210 13 6 0 4.413976 7.539325 4.822556 14 6 0 2.912836 7.328005 5.139231 15 6 0 2.015789 8.115293 4.115956 16 6 0 1.213547 7.410400 3.213271 17 6 0 0.455860 8.110657 2.285085 18 6 0 0.415507 9.509027 2.276826 19 6 0 1.246820 10.171533 3.148630 20 6 0 2.049220 9.509000 4.031541 21 6 0 2.562144 7.846616 6.474969 22 6 0 2.199244 7.122479 7.599424 23 6 0 1.735083 5.496291 9.348906 24 6 0 1.631953 6.835573 9.734447 25 6 0 1.265762 7.311832 11.078190 26 6 0 1.101387 6.427434 12.153305 27 6 0 0.752789 6.897760 13.409487 28 6 0 0.563691 8.272147 13.610182 29 6 0 0.728699 9.165722 12.542481 30 6 0 1.076869 8.684865 11.290666 31 6 0 0.204133 8.761061 14.905036 32 1 0 5.370589 7.891821 0.489981 33 1 0 4.777427 5.051687 3.474136 34 1 0 1.208278 6.327969 3.173000 35 1 0 -0.308436 10.013152 1.638897 36 1 0 2.577686 8.923018 6.607955 37 1 0 1.564553 4.613035 9.948653 38 1 0 1.251704 5.361376 12.020983 39 1 0 0.628352 6.208740 14.237517 40 1 0 0.582564 10.228695 12.700293 41 1 0 1.206591 9.367546 10.458581 42 1 0 4.680081 8.584683 4.964328 43 1 0 4.991764 6.917690 5.511310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073807 0.000000 3 F 5.698699 5.447847 0.000000 4 O 2.790474 4.936372 4.265500 0.000000 5 H 2.756609 4.468248 4.588824 0.965716 0.000000 6 N 6.824808 5.634739 5.653445 4.209966 4.821178 7 N 6.505780 5.400910 3.652169 4.015988 4.686671 8 N 5.297710 5.457160 3.750919 2.865253 3.660548 9 N 2.602542 7.653800 4.775259 4.199912 4.214094 10 N 9.353634 14.636608 11.603069 11.718821 11.595695 11 C 7.255279 5.480759 4.890580 4.607959 5.219344 12 C 5.554128 5.593070 5.020619 3.048718 3.781300 13 C 4.264220 5.818686 3.031122 2.351523 3.202797 14 C 3.332818 4.916335 2.880209 1.410031 1.950021 15 C 4.544651 3.623023 2.373337 2.467171 2.537597 16 C 5.047552 2.347287 3.639053 2.784732 2.510988 17 C 6.333576 1.343571 4.105268 4.172140 3.838289 18 C 7.072327 2.372935 3.638782 5.066794 4.838658 19 C 6.708009 3.603039 2.370654 4.864317 4.821117 20 C 5.559414 4.090174 1.363247 3.771171 3.889029 21 C 2.815120 5.823288 2.900753 2.391722 2.664023 22 C 1.775592 6.668798 4.213692 2.863478 2.944708 23 C 1.694444 8.403060 6.641612 4.435990 4.330952 24 C 2.561350 8.550440 6.102997 4.896230 4.831179 25 C 3.994400 9.778872 7.100910 6.355435 6.267139 26 C 4.687581 10.863118 8.456584 7.305750 7.188431 27 C 6.065945 12.039989 9.467736 8.645208 8.519726 28 C 6.770136 12.243810 9.318684 9.134824 9.023410 29 C 6.317407 11.299625 8.111320 8.401424 8.315736 30 C 5.007716 10.040601 6.912825 7.017428 6.947007 31 C 8.194580 13.554129 10.560230 10.559434 10.440890 32 H 8.301799 5.777203 5.459461 5.625606 6.177942 33 H 4.987389 5.971403 5.615530 2.743761 3.467855 34 H 4.750379 2.556168 4.536217 2.428969 2.014556 35 H 8.055477 2.606334 4.541493 6.108057 5.816279 36 H 3.762277 6.119420 2.231777 3.374280 3.629712 37 H 2.426663 9.163755 7.709064 5.207731 5.058263 38 H 4.399805 10.903037 8.843776 7.151140 7.024571 39 H 6.754066 12.900721 10.494823 9.430376 9.291295 40 H 7.151302 11.652610 8.239132 9.031671 8.957684 41 H 4.957420 9.363139 5.969422 6.584266 6.544217 42 H 4.930622 6.227092 2.370750 3.303083 4.064005 43 H 3.905286 6.710673 3.924324 2.529599 3.468359 6 7 8 9 10 6 N 0.000000 7 N 2.265370 0.000000 8 N 2.190096 1.351938 0.000000 9 N 8.018361 6.946266 6.038454 0.000000 10 N 15.572967 14.374936 13.540026 7.605493 0.000000 11 C 1.359758 1.320539 2.079367 8.021625 15.535028 12 C 1.319005 2.209116 1.348563 6.801731 14.324778 13 C 3.595668 2.429218 1.440790 4.680183 12.120283 14 C 4.355849 3.398762 2.486798 3.779826 11.375910 15 C 4.500331 3.318108 2.957141 4.657223 12.073260 16 C 4.458537 3.847528 3.549535 5.590024 12.930170 17 C 5.167458 4.478698 4.545571 6.636208 13.724383 18 C 5.892260 4.721813 5.056659 6.878149 13.695845 19 C 5.865853 4.249849 4.611102 6.151080 12.919639 20 C 5.220813 3.524951 3.604427 5.052953 12.122520 21 C 5.780589 4.612939 3.776740 2.382174 9.933916 22 C 6.750289 5.850171 4.856036 1.338935 8.902035 23 C 8.469954 7.983951 6.821883 2.307149 7.772080 24 C 8.877114 8.033163 7.008653 1.343975 6.861804 25 C 10.299217 9.340320 8.371471 2.438529 5.390111 26 C 11.289914 10.500804 9.451852 3.719373 4.831080 27 C 12.609386 11.723100 10.719692 4.860163 3.507644 28 C 13.023731 11.913265 11.026556 5.061578 2.592601 29 C 12.181776 10.909444 10.121668 4.215078 3.512764 30 C 10.813054 9.588958 8.771644 2.830179 4.834394 31 C 14.427614 13.264331 12.408483 6.459609 1.162581 32 H 2.151093 2.098322 3.121295 8.972291 16.452492 33 H 2.149169 3.235211 2.135052 6.587077 14.013762 34 H 4.251676 4.188378 3.653133 5.791960 13.158758 35 H 6.738035 5.631267 6.073323 7.790063 14.347276 36 H 6.293883 4.774780 4.194500 2.556800 9.726351 37 H 9.185169 8.880187 7.666594 3.344309 7.712799 38 H 11.130272 10.554575 9.420056 4.078430 5.630000 39 H 13.403529 12.624713 11.573539 5.824180 3.486998 40 H 12.683908 11.258736 10.576921 4.852599 3.495810 41 H 10.223156 8.847628 8.135654 2.464163 5.654669 42 H 4.204985 2.490824 2.050521 4.789703 11.997714 43 H 3.981050 3.227026 2.077461 4.564417 11.830801 11 12 13 14 15 11 C 0.000000 12 C 2.086572 0.000000 13 C 3.464143 2.521513 0.000000 14 C 4.331444 3.273653 1.548663 0.000000 15 C 4.191718 3.782471 2.565603 1.572134 0.000000 16 C 4.334643 3.956890 3.584573 2.569766 1.398323 17 C 4.838230 4.960320 4.736228 3.846482 2.405304 18 C 5.258624 5.738276 5.133052 4.380283 2.808167 19 C 5.084495 5.565882 4.445382 3.850163 2.398991 20 C 4.559225 4.674746 3.177640 2.594137 1.396661 21 C 5.682727 4.652552 2.500835 1.475174 2.436316 22 C 6.841703 5.527013 3.576282 2.569826 3.626828 23 C 8.832072 7.184081 5.642543 4.739582 5.858475 24 C 9.033237 7.610593 5.688725 4.795744 5.775158 25 C 10.396040 9.035545 7.006851 6.163145 7.048461 26 C 11.499572 9.999025 8.120925 7.299973 8.263412 27 C 12.765824 11.322438 9.356883 8.558507 9.457657 28 C 13.036827 11.768657 9.622062 8.841204 9.605910 29 C 12.080590 10.968663 8.707679 7.934467 8.588732 30 C 10.738036 9.599041 7.367835 6.561402 7.258267 31 C 14.410172 13.176535 10.994172 10.235315 10.959168 32 H 1.081306 3.130107 4.450907 5.289042 4.944928 33 H 3.146896 1.080083 2.852836 3.380956 4.174237 34 H 4.459899 3.703712 3.803277 2.787769 2.176182 35 H 6.063260 6.705457 6.209402 5.462504 3.890979 36 H 5.969685 5.267605 2.911051 2.193978 2.679217 37 H 9.655724 7.899890 6.554331 5.685022 6.818342 38 H 11.466632 9.827989 8.158479 7.347483 8.405792 39 H 13.630190 12.104002 10.234397 9.447245 10.392590 40 H 12.474823 11.512838 9.163578 8.426970 8.956084 41 H 10.037624 9.060519 6.737543 5.946973 6.515507 42 H 3.739076 3.335130 1.087973 2.175542 2.835226 43 H 4.102543 2.772750 1.093001 2.151451 3.498241 16 17 18 19 20 16 C 0.000000 17 C 1.387796 0.000000 18 C 2.432701 1.398977 0.000000 19 C 2.762090 2.370345 1.374787 0.000000 20 C 2.402506 2.746682 2.397508 1.364671 0.000000 21 C 3.556357 4.696943 4.999607 4.266128 2.999492 22 C 4.504757 5.679619 6.099785 5.478449 4.295088 23 C 6.448398 7.639953 8.237575 7.780727 6.668949 24 C 6.559819 7.648661 8.015186 7.392560 6.312247 25 C 7.865710 8.866383 9.111236 8.429482 7.422710 26 C 8.994610 10.031535 10.368775 9.753133 8.738277 27 C 10.219487 11.194266 11.439782 10.781782 9.820651 28 C 10.452783 11.326761 11.401613 10.654501 9.771743 29 C 9.505282 10.315123 10.276168 9.461741 8.619613 30 C 8.178463 9.045211 9.075569 8.278394 7.370181 31 C 11.812729 12.639207 12.652108 11.886535 11.054260 32 H 4.992902 5.236873 5.510082 5.410265 5.117558 33 H 4.281685 5.426517 6.350416 6.227677 5.255611 34 H 1.083193 2.128967 3.398639 3.843834 3.400475 35 H 3.401382 2.149696 1.088663 2.173293 3.396683 36 H 3.958884 4.883571 4.876177 3.911127 2.694542 37 H 7.301632 8.496637 9.173221 8.788525 7.695297 38 H 9.042995 10.147888 10.623128 10.092387 9.037146 39 H 11.104974 12.104035 12.409486 11.791931 10.820006 40 H 9.916880 10.629143 10.449617 9.574903 8.821355 41 H 7.504998 8.303578 8.221128 7.354141 6.483586 42 H 4.057338 5.024647 5.124809 4.195489 2.940387 43 H 4.449570 5.692637 6.174063 5.494939 4.190843 21 22 23 24 25 21 C 0.000000 22 C 1.385810 0.000000 23 C 3.803626 2.433232 0.000000 24 C 3.537182 2.227657 1.397482 0.000000 25 C 4.812093 3.606807 2.550858 1.471925 0.000000 26 C 6.032527 4.735632 3.022127 2.509771 1.401803 27 C 7.229220 5.991624 4.406510 3.779248 2.422713 28 C 7.422004 6.334507 5.218813 4.269221 2.797515 29 C 6.474277 5.547175 4.967540 3.759058 2.422703 30 C 5.108780 4.162456 3.790869 2.479882 1.402158 31 C 8.801275 7.748379 6.623679 5.699225 4.227537 32 H 6.611316 7.822627 9.870968 10.027623 11.370847 33 H 4.660913 5.287080 6.630720 7.229644 8.675350 34 H 3.878433 4.605051 6.253881 6.594676 7.966387 35 H 6.026749 7.083243 9.166365 8.910671 9.943616 36 H 1.084698 2.090017 4.468249 3.876441 4.929510 37 H 4.849507 3.495572 1.081166 2.233854 2.940857 38 H 6.217068 4.852783 2.718797 2.747015 2.166411 39 H 8.165742 6.882361 5.062703 4.655940 3.406531 40 H 6.953250 6.187172 5.912338 4.627174 3.406767 41 H 4.474362 3.768351 4.061687 2.667619 2.147877 42 H 2.704152 3.903374 6.118472 5.924906 7.117376 43 H 2.773914 3.492897 5.230056 5.397218 6.710335 26 27 28 29 30 26 C 0.000000 27 C 1.385900 0.000000 28 C 2.411343 1.401777 0.000000 29 C 2.790802 2.428154 1.402030 0.000000 30 C 2.416764 2.790731 2.411191 1.385455 0.000000 31 C 3.717917 2.451445 1.430023 2.453688 3.719025 32 H 12.506144 13.755939 13.978218 12.978163 11.649882 33 H 9.525435 10.877356 11.439683 10.749528 9.380419 34 H 8.981492 10.262446 10.636263 9.801531 8.453918 35 H 11.198114 12.222056 12.128618 10.985533 9.840735 36 H 6.257660 7.327534 7.315121 6.220632 4.923104 37 H 2.892586 4.225671 5.272345 5.305992 4.314932 38 H 1.084704 2.130101 3.386961 3.875376 3.407273 39 H 2.148378 1.084374 2.157634 3.409833 3.875087 40 H 3.875302 3.409848 2.157854 1.084515 2.148208 41 H 3.395205 3.874742 3.397912 2.147499 1.084088 42 H 8.315177 9.465202 9.580874 8.566179 7.281190 43 H 7.713072 8.963844 9.329207 8.524361 7.200713 31 32 33 34 35 31 C 0.000000 32 H 15.337590 0.000000 33 H 12.858458 4.162137 0.000000 34 H 12.023682 5.193174 3.802421 0.000000 35 H 13.334951 6.170200 7.338272 4.270183 0.000000 36 H 8.631428 6.803916 5.444895 4.517573 5.848899 37 H 6.604741 10.709941 7.241157 6.998386 10.085703 38 H 4.579631 12.503295 9.250688 8.900730 11.483065 39 H 2.672057 14.639547 11.593272 11.080346 13.193800 40 H 2.675454 13.322082 11.380697 10.313898 11.099317 41 H 4.598229 10.903652 8.953211 7.894221 8.972121 42 H 10.903344 4.580026 3.835649 4.511654 6.163141 43 H 10.703341 5.128956 2.770917 4.486672 7.257382 36 37 38 39 40 36 H 0.000000 37 H 5.546410 0.000000 38 H 6.613955 2.225408 0.000000 39 H 8.329312 4.670878 2.453490 0.000000 40 H 6.542315 6.330203 4.959839 4.304091 0.000000 41 H 4.111549 4.795159 4.300295 4.959111 2.481181 42 H 2.689990 7.093942 8.481737 10.394886 8.907164 43 H 3.324417 6.061949 7.667203 9.782058 9.060092 41 42 43 41 H 0.000000 42 H 6.547124 0.000000 43 H 6.693641 1.781910 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3163819 0.0582285 0.0551204 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.9936479433 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.027528 -0.009628 0.005205 Rot= 0.999999 0.000108 -0.000056 -0.001121 Ang= 0.13 deg. B after Tr= 0.026367 -0.018933 0.009969 Rot= 0.999999 0.000494 -0.000239 -0.000915 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= 37467468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2685 627. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1949 13. Error on total polarization charges = 0.00577 SCF Done: E(RAPF) = -1753.53286168 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000371653 -0.000158020 0.000006835 2 9 0.000043352 0.000159290 0.000110193 3 9 0.000325409 -0.000426689 0.000536844 4 8 0.001015364 -0.000196282 -0.000376449 5 1 -0.000993459 0.000002213 -0.000272005 6 7 -0.000230901 0.000471604 0.000247731 7 7 -0.000225159 -0.000471379 -0.000223258 8 7 -0.000028529 0.000187193 0.000750265 9 7 -0.000166515 -0.000252736 0.000332657 10 7 0.000051108 0.000014885 -0.000164086 11 6 0.000362091 0.000091362 -0.000523920 12 6 0.000107131 -0.000032139 -0.000053571 13 6 -0.000262048 0.000002751 -0.000335264 14 6 -0.000109188 0.000305390 -0.000331116 15 6 0.000431723 0.000238988 0.000549387 16 6 -0.000266221 -0.000056237 0.000229900 17 6 -0.000109962 0.000118548 -0.000152105 18 6 0.000123212 -0.000350020 0.000002617 19 6 -0.000185864 0.000042428 0.000001522 20 6 0.000111144 -0.000595307 -0.000411016 21 6 0.000015356 0.000320849 0.000278184 22 6 0.000408158 0.000163088 -0.000191886 23 6 0.000390400 -0.000007093 0.000263276 24 6 -0.000320915 0.000244121 -0.000169281 25 6 0.000016241 -0.000115871 -0.000068613 26 6 -0.000038410 0.000312087 -0.000006234 27 6 0.000034516 0.000176650 -0.000226388 28 6 -0.000027631 0.000136931 0.000091190 29 6 0.000051612 -0.000354841 -0.000024009 30 6 0.000023793 -0.000089330 0.000014863 31 6 -0.000092616 -0.000061675 0.000309102 32 1 0.000040041 0.000051162 -0.000162647 33 1 -0.000047937 -0.000155654 0.000041192 34 1 0.000080730 -0.000087377 -0.000165529 35 1 -0.000050809 0.000037611 -0.000056076 36 1 -0.000070003 0.000213510 -0.000131454 37 1 -0.000017285 -0.000030388 0.000142304 38 1 0.000046936 -0.000153963 -0.000059830 39 1 -0.000026936 -0.000017709 0.000140002 40 1 -0.000029831 0.000096791 0.000081882 41 1 0.000034184 0.000002601 -0.000126180 42 1 -0.000046146 0.000323456 -0.000091791 43 1 0.000005516 -0.000100801 0.000192763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015364 RMS 0.000257292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001307203 RMS 0.000265889 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -1.18D-04 DEPred=-2.38D-04 R= 4.95D-01 Trust test= 4.95D-01 RLast= 1.19D-01 DXMaxT set to 1.96D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00899 0.01113 0.01137 0.01178 Eigenvalues --- 0.01415 0.01523 0.01551 0.01646 0.01688 Eigenvalues --- 0.01692 0.01727 0.01784 0.01821 0.01955 Eigenvalues --- 0.02032 0.02067 0.02067 0.02103 0.02129 Eigenvalues --- 0.02137 0.02171 0.02172 0.02176 0.02203 Eigenvalues --- 0.02203 0.02206 0.02219 0.02248 0.02259 Eigenvalues --- 0.02276 0.02317 0.02452 0.02461 0.02509 Eigenvalues --- 0.02549 0.03235 0.04342 0.05494 0.06494 Eigenvalues --- 0.07193 0.07799 0.09474 0.12682 0.13525 Eigenvalues --- 0.15971 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16012 0.16161 Eigenvalues --- 0.16453 0.17360 0.19771 0.22002 0.22149 Eigenvalues --- 0.22340 0.22982 0.23463 0.23615 0.23671 Eigenvalues --- 0.23867 0.24096 0.24682 0.24953 0.24970 Eigenvalues --- 0.24985 0.24998 0.24998 0.25000 0.25316 Eigenvalues --- 0.26087 0.26708 0.27601 0.28010 0.34305 Eigenvalues --- 0.34354 0.34742 0.34952 0.34971 0.35302 Eigenvalues --- 0.35354 0.35372 0.35442 0.35507 0.35522 Eigenvalues --- 0.35678 0.35779 0.35822 0.35914 0.37102 Eigenvalues --- 0.39668 0.40975 0.41593 0.42130 0.42340 Eigenvalues --- 0.43833 0.44084 0.44552 0.45354 0.45470 Eigenvalues --- 0.46315 0.46600 0.46624 0.47187 0.48103 Eigenvalues --- 0.48395 0.48758 0.51542 0.51987 0.52059 Eigenvalues --- 0.53821 0.53973 0.54624 0.55628 0.57089 Eigenvalues --- 0.59443 0.63232 1.26294 RFO step: Lambda=-4.21532811D-05 EMin= 2.31709799D-03 Quartic linear search produced a step of -0.20907. Iteration 1 RMS(Cart)= 0.01051259 RMS(Int)= 0.00002157 Iteration 2 RMS(Cart)= 0.00004198 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35538 0.00026 0.00080 -0.00073 0.00008 3.35546 R2 3.20203 0.00028 0.00099 -0.00095 0.00005 3.20208 R3 2.53898 -0.00018 -0.00062 0.00078 0.00016 2.53914 R4 2.57616 0.00031 -0.00115 0.00237 0.00122 2.57738 R5 1.82494 0.00098 0.00051 0.00067 0.00118 1.82612 R6 2.66457 0.00023 0.00099 -0.00149 -0.00051 2.66407 R7 2.56957 -0.00020 0.00000 -0.00033 -0.00033 2.56924 R8 2.49256 0.00015 -0.00010 0.00005 -0.00005 2.49251 R9 2.55479 0.00030 0.00042 -0.00050 -0.00009 2.55471 R10 2.49546 0.00006 -0.00011 0.00024 0.00013 2.49559 R11 2.54841 0.00005 0.00017 -0.00004 0.00013 2.54855 R12 2.72270 -0.00011 -0.00028 0.00021 -0.00007 2.72263 R13 2.53022 0.00021 -0.00045 0.00107 0.00062 2.53084 R14 2.53975 -0.00025 0.00036 -0.00094 -0.00058 2.53917 R15 2.19696 -0.00016 -0.00002 -0.00006 -0.00009 2.19687 R16 2.04337 0.00017 0.00012 0.00012 0.00024 2.04361 R17 2.04106 0.00016 0.00011 0.00016 0.00027 2.04133 R18 2.92655 -0.00023 -0.00042 0.00028 -0.00013 2.92642 R19 2.05597 0.00029 0.00020 0.00020 0.00040 2.05637 R20 2.06547 0.00018 0.00013 0.00027 0.00041 2.06588 R21 2.97090 -0.00117 -0.00028 -0.00263 -0.00291 2.96800 R22 2.78768 0.00062 0.00002 0.00116 0.00118 2.78886 R23 2.64245 0.00011 -0.00006 0.00038 0.00032 2.64277 R24 2.63931 -0.00113 -0.00013 -0.00154 -0.00167 2.63764 R25 2.62255 0.00010 0.00012 -0.00004 0.00009 2.62264 R26 2.04694 0.00009 0.00009 0.00005 0.00014 2.04708 R27 2.64368 -0.00016 0.00046 -0.00116 -0.00070 2.64298 R28 2.59797 0.00009 -0.00092 0.00165 0.00073 2.59870 R29 2.05728 0.00008 -0.00001 0.00022 0.00021 2.05748 R30 2.57885 0.00007 -0.00046 0.00085 0.00039 2.57924 R31 2.61880 0.00034 0.00033 -0.00004 0.00028 2.61908 R32 2.04978 0.00019 0.00007 0.00028 0.00035 2.05013 R33 2.64086 -0.00004 -0.00066 0.00101 0.00036 2.64121 R34 2.04311 0.00011 0.00004 0.00019 0.00023 2.04334 R35 2.78154 -0.00006 -0.00002 -0.00009 -0.00011 2.78143 R36 2.64902 -0.00012 -0.00003 -0.00017 -0.00020 2.64882 R37 2.64969 -0.00012 0.00008 -0.00041 -0.00033 2.64936 R38 2.61897 0.00008 -0.00012 0.00039 0.00027 2.61925 R39 2.04979 0.00016 0.00013 0.00018 0.00031 2.05011 R40 2.64897 -0.00010 0.00007 -0.00036 -0.00029 2.64869 R41 2.04917 0.00012 0.00009 0.00014 0.00023 2.04941 R42 2.64945 -0.00007 0.00000 -0.00016 -0.00016 2.64930 R43 2.70235 0.00013 -0.00006 0.00039 0.00033 2.70268 R44 2.61813 0.00012 -0.00008 0.00041 0.00033 2.61846 R45 2.04944 0.00011 0.00011 0.00009 0.00019 2.04963 R46 2.04863 0.00010 0.00004 0.00020 0.00024 2.04886 A1 1.55364 0.00011 -0.00023 0.00082 0.00059 1.55422 A2 1.90052 -0.00030 -0.00087 -0.00022 -0.00109 1.89943 A3 1.78573 0.00044 0.00074 -0.00060 0.00014 1.78587 A4 1.78305 0.00049 0.00081 -0.00054 0.00027 1.78332 A5 1.91599 -0.00036 -0.00055 0.00025 -0.00030 1.91569 A6 2.10917 0.00018 -0.00002 0.00022 0.00020 2.10937 A7 2.25745 0.00018 0.00055 -0.00046 0.00009 2.25753 A8 1.95934 0.00034 0.00008 0.00087 0.00095 1.96029 A9 2.01372 -0.00051 -0.00089 0.00070 -0.00019 2.01353 A10 2.14978 0.00023 0.00036 -0.00032 0.00004 2.14982 A11 2.11965 0.00028 0.00053 -0.00036 0.00016 2.11982 A12 1.92627 -0.00007 -0.00011 0.00020 0.00009 1.92635 A13 2.21562 -0.00001 0.00008 -0.00051 -0.00042 2.21520 A14 2.14130 0.00007 0.00002 0.00031 0.00034 2.14163 A15 1.96402 0.00015 0.00022 0.00019 0.00041 1.96443 A16 1.87701 -0.00009 -0.00009 -0.00081 -0.00089 1.87612 A17 1.90911 0.00005 0.00038 0.00009 0.00047 1.90958 A18 1.91936 -0.00010 -0.00008 -0.00071 -0.00079 1.91856 A19 1.88172 -0.00009 -0.00034 0.00044 0.00011 1.88183 A20 1.91246 0.00008 -0.00010 0.00082 0.00072 1.91318 A21 1.83562 0.00008 0.00009 0.00122 0.00131 1.83693 A22 1.94659 -0.00009 -0.00035 0.00046 0.00011 1.94669 A23 1.95415 0.00054 0.00085 0.00281 0.00367 1.95782 A24 1.93013 -0.00013 -0.00079 -0.00073 -0.00153 1.92861 A25 1.94724 -0.00016 0.00040 -0.00136 -0.00097 1.94627 A26 1.85215 -0.00024 -0.00022 -0.00236 -0.00258 1.84957 A27 2.08874 0.00097 0.00046 0.00205 0.00251 2.09125 A28 2.12398 -0.00131 -0.00121 -0.00150 -0.00272 2.12126 A29 2.06889 0.00034 0.00070 -0.00049 0.00021 2.06910 A30 2.08360 -0.00029 0.00026 -0.00120 -0.00094 2.08267 A31 2.13003 0.00022 -0.00029 0.00135 0.00106 2.13109 A32 2.06770 0.00007 -0.00006 -0.00021 -0.00027 2.06743 A33 2.06796 0.00011 0.00027 -0.00015 0.00012 2.06808 A34 2.09098 -0.00008 0.00013 -0.00063 -0.00050 2.09048 A35 2.12241 -0.00003 -0.00038 0.00069 0.00031 2.12272 A36 2.04936 0.00008 -0.00117 0.00232 0.00115 2.05051 A37 2.07774 -0.00004 0.00068 -0.00140 -0.00072 2.07702 A38 2.15381 -0.00004 0.00047 -0.00098 -0.00051 2.15330 A39 2.13159 -0.00022 0.00262 -0.00499 -0.00237 2.12922 A40 2.07019 -0.00094 0.00047 -0.00315 -0.00268 2.06751 A41 2.10649 0.00081 0.00164 -0.00044 0.00120 2.10769 A42 2.10539 0.00013 -0.00210 0.00378 0.00168 2.10707 A43 2.23098 0.00107 0.00074 0.00180 0.00254 2.23352 A44 2.04483 -0.00067 -0.00012 -0.00198 -0.00209 2.04273 A45 2.00734 -0.00040 -0.00062 0.00016 -0.00046 2.00689 A46 1.96535 -0.00037 -0.00003 -0.00102 -0.00105 1.96431 A47 2.18887 0.00078 0.00027 0.00152 0.00179 2.19066 A48 2.12771 -0.00040 -0.00025 -0.00037 -0.00062 2.12710 A49 1.94620 -0.00009 -0.00008 -0.00015 -0.00024 1.94596 A50 2.09965 0.00014 0.00015 0.00038 0.00052 2.10018 A51 2.23731 -0.00006 -0.00009 -0.00024 -0.00033 2.23698 A52 2.00015 0.00001 0.00026 -0.00049 -0.00024 1.99991 A53 2.09304 -0.00007 -0.00040 0.00049 0.00009 2.09313 A54 2.18990 0.00006 0.00015 0.00003 0.00018 2.19008 A55 2.12374 0.00016 0.00011 0.00044 0.00055 2.12429 A56 2.08139 -0.00006 0.00005 -0.00032 -0.00027 2.08112 A57 2.07805 -0.00009 -0.00015 -0.00013 -0.00028 2.07777 A58 2.10663 0.00006 0.00010 0.00007 0.00017 2.10680 A59 2.10627 -0.00008 -0.00017 -0.00009 -0.00026 2.10600 A60 2.07026 0.00001 0.00007 0.00002 0.00009 2.07036 A61 2.09029 0.00009 0.00012 0.00014 0.00026 2.09054 A62 2.10059 0.00003 0.00004 0.00023 0.00027 2.10086 A63 2.09230 -0.00013 -0.00016 -0.00037 -0.00053 2.09178 A64 2.09438 -0.00019 -0.00027 -0.00029 -0.00055 2.09382 A65 2.09297 0.00005 0.00009 0.00008 0.00017 2.09314 A66 2.09583 0.00014 0.00018 0.00021 0.00039 2.09622 A67 2.09030 0.00013 0.00019 0.00021 0.00041 2.09071 A68 2.09210 -0.00014 -0.00020 -0.00034 -0.00053 2.09156 A69 2.10078 0.00000 0.00000 0.00013 0.00013 2.10091 A70 2.10672 -0.00000 0.00000 -0.00000 -0.00000 2.10672 A71 2.07627 -0.00008 -0.00018 -0.00017 -0.00035 2.07592 A72 2.10020 0.00008 0.00018 0.00017 0.00035 2.10055 A73 3.13866 0.00016 0.00056 0.00520 0.00576 3.14442 A74 3.14103 0.00002 0.00010 0.00064 0.00074 3.14177 D1 -0.00044 -0.00020 -0.00184 -0.00435 -0.00618 -0.00662 D2 3.08807 -0.00013 -0.00183 -0.00158 -0.00341 3.08466 D3 -0.00709 0.00022 0.00205 0.00461 0.00667 -0.00043 D4 3.12773 0.00006 0.00034 0.00174 0.00208 3.12981 D5 -2.91310 0.00026 0.00051 0.00672 0.00723 -2.90587 D6 -0.82022 0.00010 -0.00057 0.00682 0.00625 -0.81396 D7 1.25234 0.00010 -0.00051 0.00602 0.00551 1.25785 D8 0.00438 -0.00012 -0.00053 -0.00210 -0.00262 0.00176 D9 3.13742 -0.00000 -0.00012 0.00040 0.00028 3.13769 D10 -0.00570 0.00005 0.00017 0.00089 0.00107 -0.00463 D11 3.13659 0.00001 -0.00002 0.00012 0.00010 3.13669 D12 -0.00247 -0.00008 -0.00049 -0.00163 -0.00212 -0.00459 D13 -3.11072 -0.00006 0.00020 -0.00188 -0.00168 -3.11239 D14 -0.00124 0.00012 0.00064 0.00234 0.00298 0.00175 D15 -3.13443 0.00001 0.00024 -0.00010 0.00014 -3.13429 D16 0.00546 0.00002 0.00020 0.00047 0.00067 0.00613 D17 -3.13680 0.00005 0.00039 0.00120 0.00159 -3.13521 D18 3.11003 -0.00001 -0.00059 0.00076 0.00018 3.11021 D19 -0.03222 0.00003 -0.00040 0.00149 0.00109 -0.03113 D20 1.78921 -0.00006 -0.00051 -0.00111 -0.00162 1.78758 D21 -0.32722 0.00003 -0.00049 0.00020 -0.00029 -0.32751 D22 -2.40296 -0.00005 -0.00053 -0.00037 -0.00090 -2.40386 D23 -1.31181 -0.00003 0.00036 -0.00143 -0.00107 -1.31289 D24 2.85494 0.00006 0.00038 -0.00012 0.00026 2.85521 D25 0.77921 -0.00002 0.00034 -0.00069 -0.00035 0.77886 D26 0.00819 0.00012 0.00108 0.00282 0.00390 0.01209 D27 -3.08244 0.00002 0.00105 0.00010 0.00116 -3.08129 D28 -0.01400 0.00005 0.00053 0.00078 0.00130 -0.01270 D29 -3.14150 -0.00003 -0.00031 -0.00087 -0.00119 3.14050 D30 1.13979 -0.00021 -0.00164 -0.00279 -0.00443 1.13536 D31 -0.96396 -0.00008 -0.00085 -0.00367 -0.00452 -0.96848 D32 -3.02114 0.00041 -0.00032 0.00062 0.00030 -3.02084 D33 -3.05132 -0.00029 -0.00166 -0.00418 -0.00583 -3.05715 D34 1.12811 -0.00016 -0.00087 -0.00505 -0.00592 1.12219 D35 -0.92907 0.00033 -0.00034 -0.00077 -0.00110 -0.93017 D36 -0.96703 -0.00030 -0.00202 -0.00333 -0.00535 -0.97238 D37 -3.07078 -0.00017 -0.00124 -0.00420 -0.00544 -3.07622 D38 1.15523 0.00031 -0.00070 0.00008 -0.00062 1.15461 D39 -0.06265 0.00022 0.00920 0.00017 0.00937 -0.05328 D40 3.14022 0.00023 0.01002 -0.00086 0.00916 -3.13381 D41 1.97355 0.00018 0.00860 0.00150 0.01010 1.98365 D42 -1.10676 0.00019 0.00943 0.00046 0.00989 -1.09688 D43 -2.19510 -0.00023 0.00850 -0.00201 0.00649 -2.18861 D44 1.00778 -0.00022 0.00932 -0.00305 0.00628 1.01405 D45 0.11130 0.00016 0.00235 0.00004 0.00239 0.11369 D46 -3.02104 0.00018 0.00236 0.00199 0.00434 -3.01670 D47 -1.94076 -0.00019 0.00140 -0.00244 -0.00104 -1.94180 D48 1.21008 -0.00017 0.00141 -0.00049 0.00092 1.21100 D49 2.23893 0.00021 0.00228 0.00071 0.00299 2.24192 D50 -0.89342 0.00024 0.00228 0.00266 0.00494 -0.88847 D51 -3.10680 0.00006 0.00018 0.00088 0.00106 -3.10574 D52 -0.03162 -0.00003 -0.00131 -0.00025 -0.00156 -0.03318 D53 -0.02456 -0.00001 -0.00069 0.00184 0.00116 -0.02340 D54 3.05063 -0.00010 -0.00217 0.00071 -0.00146 3.04917 D55 0.06701 -0.00011 -0.00034 -0.00415 -0.00448 0.06253 D56 -3.12483 0.00005 0.00003 0.00017 0.00019 -3.12463 D57 -3.01398 -0.00012 0.00048 -0.00526 -0.00477 -3.01875 D58 0.07737 0.00003 0.00085 -0.00094 -0.00010 0.07728 D59 -3.13985 -0.00000 -0.00046 0.00110 0.00064 -3.13921 D60 -0.06343 0.00000 0.00001 -0.00063 -0.00062 -0.06405 D61 0.06578 0.00008 0.00098 0.00213 0.00311 0.06889 D62 -3.14099 0.00009 0.00145 0.00040 0.00185 -3.13914 D63 -3.11043 -0.00001 0.00080 -0.00289 -0.00209 -3.11252 D64 0.10115 0.00000 0.00115 -0.00200 -0.00085 0.10029 D65 0.09718 -0.00002 0.00032 -0.00116 -0.00084 0.09634 D66 -2.97443 -0.00000 0.00067 -0.00027 0.00040 -2.97403 D67 -0.04367 0.00004 -0.00011 0.00203 0.00192 -0.04175 D68 3.02463 0.00002 -0.00047 0.00109 0.00061 3.02525 D69 3.04721 0.00006 -0.00013 0.00332 0.00319 3.05041 D70 -0.04308 -0.00005 -0.00046 -0.00101 -0.00148 -0.04456 D71 0.07694 0.00001 0.00003 0.00049 0.00051 0.07745 D72 -3.12239 0.00009 0.00004 0.00348 0.00352 -3.11886 D73 -3.07374 -0.00001 0.00002 -0.00144 -0.00142 -3.07515 D74 0.01013 0.00006 0.00004 0.00156 0.00159 0.01172 D75 0.01362 -0.00021 -0.00196 -0.00416 -0.00612 0.00750 D76 3.14021 -0.00013 -0.00107 -0.00240 -0.00347 3.13674 D77 -3.12054 -0.00003 -0.00008 -0.00101 -0.00109 -3.12163 D78 0.00605 0.00005 0.00081 0.00075 0.00156 0.00761 D79 -3.05148 0.00004 0.00095 -0.00011 0.00084 -3.05064 D80 0.08940 0.00003 0.00092 -0.00038 0.00054 0.08993 D81 0.10585 -0.00004 0.00001 -0.00195 -0.00194 0.10391 D82 -3.03646 -0.00005 -0.00003 -0.00222 -0.00224 -3.03870 D83 -3.13857 -0.00000 0.00006 -0.00013 -0.00007 -3.13864 D84 0.01108 0.00000 0.00017 -0.00016 0.00001 0.01110 D85 0.00373 0.00001 0.00009 0.00014 0.00023 0.00396 D86 -3.12980 0.00001 0.00021 0.00011 0.00031 -3.12948 D87 3.13893 0.00000 -0.00004 0.00008 0.00004 3.13897 D88 -0.00168 0.00000 -0.00009 0.00019 0.00010 -0.00158 D89 -0.00336 -0.00001 -0.00007 -0.00018 -0.00025 -0.00361 D90 3.13922 -0.00001 -0.00013 -0.00007 -0.00020 3.13903 D91 -0.00147 -0.00000 -0.00004 0.00000 -0.00003 -0.00151 D92 -3.14021 -0.00000 0.00001 -0.00001 0.00000 -3.14020 D93 3.13222 -0.00001 -0.00015 0.00003 -0.00012 3.13210 D94 -0.00651 -0.00000 -0.00010 0.00002 -0.00008 -0.00659 D95 -0.00121 -0.00000 -0.00005 -0.00010 -0.00015 -0.00135 D96 -3.14144 -0.00000 -0.00003 -0.00001 -0.00004 -3.14148 D97 3.13754 -0.00001 -0.00009 -0.00009 -0.00018 3.13736 D98 -0.00270 -0.00000 -0.00008 0.00000 -0.00007 -0.00277 D99 0.00157 0.00001 0.00007 0.00006 0.00013 0.00170 D100 -3.14083 0.00000 0.00004 0.00007 0.00011 -3.14072 D101 -3.14138 0.00000 0.00005 -0.00003 0.00002 -3.14136 D102 -0.00060 0.00000 0.00002 -0.00002 0.00000 -0.00060 D103 0.00073 0.00000 -0.00001 0.00008 0.00008 0.00081 D104 3.14132 0.00000 0.00005 -0.00003 0.00002 3.14134 D105 -3.14004 0.00000 0.00002 0.00007 0.00009 -3.13995 D106 0.00055 0.00000 0.00008 -0.00004 0.00003 0.00058 Item Value Threshold Converged? Maximum Force 0.001307 0.000002 NO RMS Force 0.000266 0.000001 NO Maximum Displacement 0.034337 0.000006 NO RMS Displacement 0.010512 0.000004 NO Predicted change in Energy=-2.949702D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181593 5.341285 7.725089 2 9 0 -0.326355 7.432532 1.438644 3 9 0 2.955896 10.172696 4.814656 4 8 0 2.709829 5.928115 5.033183 5 1 0 1.759882 5.752493 5.009255 6 7 0 5.166254 6.080930 1.619540 7 7 0 4.923810 8.143513 2.523896 8 7 0 4.747920 7.187092 3.463010 9 7 0 1.879254 7.712533 8.752661 10 7 0 -0.095989 9.173467 15.949534 11 6 0 5.172355 7.428800 1.441575 12 6 0 4.891637 5.967912 2.904656 13 6 0 4.413149 7.536597 4.820044 14 6 0 2.912882 7.319348 5.136497 15 6 0 2.015824 8.110144 4.118312 16 6 0 1.204903 7.412055 3.217833 17 6 0 0.448957 8.120022 2.294017 18 6 0 0.418522 9.518287 2.288819 19 6 0 1.256641 10.174593 3.159403 20 6 0 2.057895 9.502900 4.036732 21 6 0 2.561510 7.835768 6.473595 22 6 0 2.200547 7.112357 7.599324 23 6 0 1.745128 5.489894 9.355621 24 6 0 1.633179 6.830219 9.735724 25 6 0 1.265135 7.309804 11.077714 26 6 0 1.105496 6.429418 12.156690 27 6 0 0.755065 6.903386 13.411151 28 6 0 0.559286 8.277462 13.606449 29 6 0 0.719771 9.166962 12.534773 30 6 0 1.069857 8.682610 11.284647 31 6 0 0.197765 8.770016 14.899570 32 1 0 5.370471 7.898915 0.488033 33 1 0 4.787707 5.052038 3.467916 34 1 0 1.192773 6.329754 3.173728 35 1 0 -0.304719 10.028241 1.654551 36 1 0 2.573358 8.912576 6.605182 37 1 0 1.579908 4.608105 9.959224 38 1 0 1.261112 5.363421 12.028715 39 1 0 0.634269 6.217418 14.242411 40 1 0 0.568543 10.229934 12.688444 41 1 0 1.196142 9.362289 10.449419 42 1 0 4.674347 8.583362 4.962175 43 1 0 4.993492 6.916736 5.508590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.083961 0.000000 3 F 5.693215 5.447855 0.000000 4 O 2.805309 4.939879 4.257320 0.000000 5 H 2.778972 4.463651 4.583287 0.966342 0.000000 6 N 6.836154 5.659356 5.642429 4.208365 4.816784 7 N 6.513420 5.408096 3.638386 4.013256 4.680217 8 N 5.306444 5.468690 3.735255 2.864311 3.657502 9 N 2.601948 7.644472 4.766492 4.208149 4.227185 10 N 9.354918 14.616766 11.588700 11.729094 11.611935 11 C 7.265323 5.498712 4.880506 4.606055 5.213763 12 C 5.565391 5.614423 5.007535 3.048360 3.779370 13 C 4.270658 5.823023 3.012082 2.352432 3.202913 14 C 3.338911 4.917274 2.871764 1.409764 1.949522 15 C 4.550044 3.622924 2.371234 2.465742 2.533339 16 C 5.055430 2.347485 3.638263 2.786105 2.504265 17 C 6.341920 1.343657 4.105099 4.173611 3.833567 18 C 7.078757 2.372343 3.639557 5.066653 4.835414 19 C 6.712815 3.603579 2.372200 4.863680 4.819769 20 C 5.562222 4.089148 1.363891 3.767894 3.885894 21 C 2.816562 5.818342 2.892897 2.394980 2.669633 22 C 1.775633 6.666463 4.206020 2.871738 2.958357 23 C 1.694468 8.410911 6.634378 4.450411 4.354317 24 C 2.561315 8.546584 6.094149 4.907836 4.849439 25 C 3.994378 9.770341 7.090890 6.366518 6.284599 26 C 4.688401 10.859693 8.446394 7.319121 7.209180 27 C 6.066832 12.032888 9.456837 8.658095 8.539676 28 C 6.770776 12.229217 9.307592 9.145772 9.040389 29 C 6.317103 11.279481 8.100121 8.409774 8.329096 30 C 5.007081 10.022768 6.902049 7.025493 6.960048 31 C 8.195422 13.537359 10.548947 10.570357 10.457724 32 H 8.311762 5.794394 5.451598 5.623296 6.171299 33 H 4.999902 5.994859 5.602712 2.745023 3.469019 34 H 4.761273 2.556245 4.535356 2.433177 2.005992 35 H 8.062303 2.604763 4.542988 6.108494 5.813660 36 H 3.763216 6.106716 2.222660 3.375917 3.632472 37 H 2.427125 9.176683 7.702246 5.223506 5.083719 38 H 4.401019 10.906460 8.834255 7.166249 7.047905 39 H 6.755539 12.897121 10.484118 9.444655 9.313126 40 H 7.150924 11.626878 8.227957 9.038461 8.968652 41 H 4.955962 9.340023 5.958527 6.589416 6.553153 42 H 4.935441 6.224685 2.345383 3.303741 4.063268 43 H 3.911737 6.717982 3.903156 2.533475 3.472900 6 7 8 9 10 6 N 0.000000 7 N 2.265146 0.000000 8 N 2.190201 1.351892 0.000000 9 N 8.021715 6.946407 6.040342 0.000000 10 N 15.575741 14.370349 13.539661 7.604663 0.000000 11 C 1.359582 1.320609 2.079608 8.023528 15.533196 12 C 1.318981 2.208902 1.348633 6.805683 14.329021 13 C 3.595742 2.429283 1.440752 4.681565 12.119291 14 C 4.356644 3.398347 2.487049 3.781484 11.375976 15 C 4.504085 3.316573 2.957329 4.653379 12.065166 16 C 4.474230 3.853161 3.558608 5.583848 12.918634 17 C 5.183214 4.480816 4.551701 6.627660 13.706928 18 C 5.899519 4.716237 5.055382 6.868460 13.674750 19 C 5.866373 4.239963 4.605037 6.142794 12.900361 20 C 5.216761 3.514268 3.595603 5.047505 12.110434 21 C 5.781523 4.612515 3.776876 2.382184 9.932027 22 C 6.754042 5.851445 4.858373 1.339263 8.902149 23 C 8.479409 7.988628 6.827892 2.306876 7.774195 24 C 8.883496 8.035139 7.012554 1.343669 6.862381 25 C 10.304655 9.340705 8.374280 2.438279 5.390782 26 C 11.297908 10.502778 9.456288 3.719207 4.833119 27 C 12.616541 11.723850 10.723287 4.860046 3.510121 28 C 13.028234 11.911758 11.028278 5.061691 2.592732 29 C 12.183477 10.905918 10.121400 4.214752 3.510855 30 C 10.814966 9.586153 8.771700 2.829687 4.833354 31 C 14.431780 13.262176 12.409853 6.459889 1.162536 32 H 2.151065 2.098589 3.121658 8.973706 16.448851 33 H 2.149049 3.235261 2.135430 6.592864 14.022391 34 H 4.273870 4.199124 3.668485 5.788594 13.151762 35 H 6.746409 5.625432 6.072217 7.779165 14.322038 36 H 6.292690 4.772104 4.192762 2.556081 9.721646 37 H 9.196815 8.886218 7.673868 3.344081 7.715891 38 H 11.140730 10.558685 9.426288 4.078352 5.633027 39 H 13.412471 12.626701 11.578336 5.824321 3.490812 40 H 12.683604 11.253423 10.575193 4.852387 3.491767 41 H 10.222322 8.842784 8.133665 2.463194 5.653010 42 H 4.204444 2.490161 2.049995 4.789433 11.992764 43 H 3.981598 3.227728 2.077930 4.566812 11.832539 11 12 13 14 15 11 C 0.000000 12 C 2.086529 0.000000 13 C 3.464400 2.521593 0.000000 14 C 4.332395 3.274594 1.548592 0.000000 15 C 4.194381 3.785818 2.562918 1.570596 0.000000 16 C 4.346958 3.971856 3.588235 2.570420 1.398493 17 C 4.849220 4.974120 4.736667 3.845998 2.404833 18 C 5.261436 5.743969 5.127499 4.377949 2.807363 19 C 5.081646 5.565452 4.436248 3.847656 2.399544 20 C 4.553745 4.669886 3.166567 2.590055 1.395777 21 C 5.683605 4.653569 2.500460 1.475800 2.433190 22 C 6.844681 5.530970 3.577706 2.572117 3.625900 23 C 8.839535 7.193329 5.646130 4.744635 5.862457 24 C 9.037532 7.617389 5.691319 4.798935 5.774076 25 C 10.398832 9.041630 7.008556 6.165486 7.045378 26 C 11.504425 10.007396 8.123594 7.303542 8.262509 27 C 12.769466 11.330171 9.358934 8.561489 9.455297 28 C 13.037821 11.774194 9.622996 8.842934 9.600742 29 C 12.079145 10.971670 8.707248 7.934601 8.580993 30 C 10.737253 9.602075 7.367634 6.561629 7.251133 31 C 14.410518 13.181888 10.994891 10.236889 10.953369 32 H 1.081434 3.130195 4.451299 5.289977 4.947444 33 H 3.146905 1.080226 2.853345 3.382281 4.178321 34 H 4.477201 3.726249 3.812826 2.791153 2.177026 35 H 6.066366 6.712016 6.203782 5.460312 3.890262 36 H 5.968183 5.266816 2.909444 2.193328 2.671940 37 H 9.665005 7.910976 6.558542 5.690900 6.824262 38 H 11.473933 9.838423 8.162289 7.352323 8.407648 39 H 13.635361 12.113303 10.237244 9.451137 10.391751 40 H 12.471307 11.514186 9.162247 8.426111 8.946245 41 H 10.034436 9.061011 6.735885 5.945414 6.505587 42 H 3.738402 3.334842 1.088183 2.175058 2.829096 43 H 4.103025 2.773285 1.093216 2.151624 3.496227 16 17 18 19 20 16 C 0.000000 17 C 1.387842 0.000000 18 C 2.432628 1.398607 0.000000 19 C 2.763640 2.371183 1.375172 0.000000 20 C 2.402046 2.745558 2.396452 1.364875 0.000000 21 C 3.552450 4.691754 4.993558 4.261063 2.995206 22 C 4.503176 5.677124 6.096358 5.475504 4.292681 23 C 6.454378 7.646168 8.241817 7.783197 6.670279 24 C 6.557809 7.644931 8.009838 7.387464 6.308892 25 C 7.860777 8.858664 9.101584 8.420614 7.417113 26 C 8.993254 10.028035 10.362815 9.746812 8.734247 27 C 10.215911 11.187697 11.430540 10.772684 9.815018 28 C 10.444572 11.314065 11.386317 10.640779 9.763555 29 C 9.493177 10.297694 10.256401 9.444634 8.609305 30 C 8.167376 9.029587 9.058009 8.263201 7.360799 31 C 11.803447 12.624799 12.634860 11.871208 11.045291 32 H 5.004078 5.247072 5.512440 5.407266 5.112650 33 H 4.297524 5.441996 6.358257 6.229300 5.252200 34 H 1.083267 2.128899 3.398422 3.845396 3.400304 35 H 3.401064 2.149010 1.088773 2.173441 3.395985 36 H 3.949477 4.871074 4.862221 3.898695 2.685353 37 H 7.310890 8.506938 9.181167 8.793625 7.698272 38 H 9.046088 10.150014 10.622544 10.090197 9.035593 39 H 11.103787 12.100345 12.402848 11.784721 10.815590 40 H 9.901408 10.607080 10.425026 9.554013 8.809022 41 H 7.489948 8.283242 8.199050 7.335382 6.471858 42 H 4.056074 5.018732 5.112042 4.178842 2.923665 43 H 4.454920 5.695101 6.169712 5.486016 4.179993 21 22 23 24 25 21 C 0.000000 22 C 1.385959 0.000000 23 C 3.804692 2.434004 0.000000 24 C 3.537572 2.228388 1.397670 0.000000 25 C 4.811978 3.607378 2.551091 1.471868 0.000000 26 C 6.032857 4.736573 3.022882 2.510013 1.401696 27 C 7.229264 5.992530 4.407438 3.779577 2.422865 28 C 7.421697 6.335357 5.219798 4.269692 2.798050 29 C 6.473172 5.547319 4.967815 3.758903 2.422701 30 C 5.107679 4.162422 3.790853 2.479485 1.401982 31 C 8.800975 7.749358 6.624870 5.699871 4.228248 32 H 6.612201 7.825443 9.878290 10.031414 11.372870 33 H 4.662533 5.292150 6.641843 7.238674 8.684184 34 H 3.876938 4.605864 6.263088 6.595773 7.964843 35 H 6.020415 7.079482 9.170875 8.904390 9.932288 36 H 1.084883 2.089999 4.468293 3.875622 4.927867 37 H 4.850872 3.496512 1.081288 2.233960 2.940965 38 H 6.217949 4.853948 2.719503 2.747314 2.166292 39 H 8.166260 6.883657 5.063991 4.656562 3.406847 40 H 6.951855 6.187234 5.912702 4.627102 3.406883 41 H 4.472322 3.767501 4.061185 2.666785 2.147606 42 H 2.703214 3.903601 6.119824 5.925284 7.116494 43 H 2.773156 3.494278 5.233297 5.400727 6.713441 26 27 28 29 30 26 C 0.000000 27 C 1.386045 0.000000 28 C 2.411517 1.401626 0.000000 29 C 2.790318 2.427562 1.401947 0.000000 30 C 2.416321 2.790475 2.411554 1.385630 0.000000 31 C 3.718302 2.451587 1.430199 2.454042 3.719658 32 H 12.510275 13.758635 13.977970 12.975396 11.648018 33 H 9.536805 10.888417 11.448701 10.755863 9.386413 34 H 8.983938 10.262820 10.631864 9.792989 8.446185 35 H 11.190851 12.210877 12.110309 10.962236 9.820332 36 H 6.256192 7.325589 7.312838 6.217761 4.920447 37 H 2.893286 4.226640 5.273339 5.306266 4.314915 38 H 1.084870 2.130424 3.387246 3.875057 3.406939 39 H 2.148774 1.084498 2.157279 3.409274 3.874955 40 H 3.874920 3.409254 2.157537 1.084617 2.148528 41 H 3.394808 3.874611 3.398422 2.147972 1.084213 42 H 8.314879 9.464052 9.578662 8.562914 7.278451 43 H 7.716944 8.967436 9.332153 8.526163 7.202504 31 32 33 34 35 31 C 0.000000 32 H 15.336496 0.000000 33 H 12.867542 4.162214 0.000000 34 H 12.018331 5.208491 3.826573 0.000000 35 H 13.314133 6.172729 7.347360 4.269565 0.000000 36 H 8.629058 6.802269 5.445138 4.511304 5.834105 37 H 6.605970 10.719200 7.254249 7.011198 10.094418 38 H 4.580109 12.510112 9.263968 8.907820 11.481971 39 H 2.671732 14.643837 11.605985 11.083333 13.185533 40 H 2.675428 13.316989 11.385521 10.301985 11.070233 41 H 4.599064 10.899344 8.956505 7.882383 8.946831 42 H 10.900754 4.579411 3.836132 4.516486 6.149728 43 H 10.706267 5.129598 2.771965 4.499066 7.253008 36 37 38 39 40 36 H 0.000000 37 H 5.546622 0.000000 38 H 6.613109 2.225967 0.000000 39 H 8.327738 4.672238 2.454117 0.000000 40 H 6.539174 6.330597 4.959621 4.303419 0.000000 41 H 4.108178 4.794771 4.299923 4.959103 2.481919 42 H 2.687379 7.095682 8.482581 10.394359 8.903037 43 H 3.323092 6.065515 7.671732 9.786291 9.061334 41 42 43 41 H 0.000000 42 H 6.543278 0.000000 43 H 6.694206 1.782713 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155680 0.0582749 0.0551362 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.8821041095 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.010991 0.004072 -0.000911 Rot= 1.000000 -0.000065 0.000035 0.000429 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 37509888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2874. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1975 27. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2874. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3216 1000. Error on total polarization charges = 0.00577 SCF Done: E(RAPF) = -1753.53288861 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000165877 -0.000132488 -0.000247546 2 9 0.000126342 0.000127574 0.000115334 3 9 0.000074707 0.000005965 0.000090006 4 8 0.000292632 -0.000259406 0.000233986 5 1 -0.000294017 0.000004475 -0.000026245 6 7 0.000044208 0.000330576 0.000294310 7 7 0.000202788 -0.000335631 -0.000195335 8 7 -0.000213014 -0.000075730 0.000587587 9 7 0.000052970 -0.000005820 0.000095577 10 7 0.000006837 -0.000168084 -0.000009137 11 6 -0.000090266 0.000239129 -0.000569891 12 6 0.000010019 -0.000138808 0.000008988 13 6 -0.000005686 -0.000004264 -0.000156128 14 6 0.000145039 0.000322038 -0.000342378 15 6 0.000029466 -0.000179998 0.000217964 16 6 -0.000030648 0.000042072 0.000124634 17 6 -0.000184908 -0.000152865 -0.000069169 18 6 0.000099732 0.000104808 0.000066330 19 6 -0.000021270 -0.000130842 -0.000067350 20 6 -0.000122822 0.000071888 -0.000155914 21 6 -0.000130183 0.000014801 0.000242608 22 6 -0.000171821 0.000107280 -0.000007732 23 6 -0.000100938 0.000055920 0.000086283 24 6 0.000078976 0.000021696 -0.000184752 25 6 0.000037755 -0.000107266 -0.000015785 26 6 -0.000045333 0.000098098 0.000086709 27 6 0.000054328 -0.000031855 -0.000214828 28 6 -0.000037903 -0.000087171 0.000168742 29 6 0.000033819 -0.000111432 -0.000100996 30 6 -0.000040844 0.000120093 0.000108060 31 6 0.000008314 0.000323193 -0.000064557 32 1 0.000026939 0.000028766 -0.000068835 33 1 -0.000021857 -0.000044492 0.000026629 34 1 0.000036680 -0.000050947 -0.000134598 35 1 -0.000004871 0.000023057 -0.000019202 36 1 0.000011928 0.000012117 -0.000002411 37 1 -0.000017715 0.000003288 0.000032461 38 1 0.000010961 -0.000056128 -0.000017902 39 1 -0.000003784 -0.000021725 0.000033523 40 1 -0.000009526 0.000043702 0.000021392 41 1 0.000011492 -0.000004126 -0.000018487 42 1 -0.000004098 0.000040597 0.000011278 43 1 -0.000010305 -0.000042054 0.000036777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587587 RMS 0.000145274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000442473 RMS 0.000095374 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= -2.69D-05 DEPred=-2.95D-05 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 3.55D-02 DXNew= 3.3016D-01 1.0647D-01 Trust test= 9.13D-01 RLast= 3.55D-02 DXMaxT set to 1.96D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00232 0.00867 0.01109 0.01135 0.01177 Eigenvalues --- 0.01409 0.01444 0.01547 0.01606 0.01688 Eigenvalues --- 0.01703 0.01783 0.01820 0.01851 0.02021 Eigenvalues --- 0.02045 0.02067 0.02067 0.02129 0.02131 Eigenvalues --- 0.02137 0.02167 0.02171 0.02172 0.02199 Eigenvalues --- 0.02203 0.02206 0.02218 0.02252 0.02274 Eigenvalues --- 0.02307 0.02333 0.02451 0.02488 0.02510 Eigenvalues --- 0.02619 0.03222 0.04343 0.05487 0.06488 Eigenvalues --- 0.07241 0.08192 0.09470 0.12671 0.13367 Eigenvalues --- 0.15948 0.15970 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16020 Eigenvalues --- 0.16418 0.17124 0.19689 0.22000 0.22066 Eigenvalues --- 0.22957 0.23066 0.23499 0.23624 0.23704 Eigenvalues --- 0.23860 0.23950 0.24812 0.24940 0.24961 Eigenvalues --- 0.24980 0.24994 0.24999 0.25000 0.25679 Eigenvalues --- 0.26699 0.27579 0.27645 0.28207 0.33945 Eigenvalues --- 0.34324 0.34500 0.34946 0.34967 0.35289 Eigenvalues --- 0.35349 0.35367 0.35438 0.35520 0.35523 Eigenvalues --- 0.35545 0.35770 0.35796 0.35877 0.36056 Eigenvalues --- 0.39685 0.40972 0.41593 0.42335 0.42527 Eigenvalues --- 0.43694 0.43967 0.44353 0.45352 0.45475 Eigenvalues --- 0.46053 0.46598 0.46626 0.46711 0.48129 Eigenvalues --- 0.48614 0.49242 0.51520 0.51815 0.52038 Eigenvalues --- 0.53250 0.53834 0.54115 0.55673 0.57011 Eigenvalues --- 0.59323 0.62830 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.30653841D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04482 -0.04482 Iteration 1 RMS(Cart)= 0.00397228 RMS(Int)= 0.00001781 Iteration 2 RMS(Cart)= 0.00001921 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35546 0.00007 0.00000 0.00012 0.00012 3.35558 R2 3.20208 0.00012 0.00000 0.00016 0.00016 3.20224 R3 2.53914 -0.00021 0.00001 -0.00018 -0.00018 2.53897 R4 2.57738 0.00010 0.00005 0.00062 0.00067 2.57805 R5 1.82612 0.00029 0.00005 0.00065 0.00070 1.82682 R6 2.66407 0.00024 -0.00002 0.00020 0.00018 2.66424 R7 2.56924 -0.00005 -0.00001 -0.00016 -0.00017 2.56907 R8 2.49251 0.00014 -0.00000 0.00019 0.00019 2.49270 R9 2.55471 0.00034 -0.00000 0.00045 0.00045 2.55516 R10 2.49559 -0.00002 0.00001 0.00002 0.00002 2.49561 R11 2.54855 -0.00001 0.00001 -0.00000 0.00000 2.54855 R12 2.72263 -0.00009 -0.00000 -0.00017 -0.00017 2.72246 R13 2.53084 -0.00010 0.00003 0.00006 0.00009 2.53093 R14 2.53917 -0.00017 -0.00003 -0.00045 -0.00048 2.53869 R15 2.19687 -0.00007 -0.00000 -0.00006 -0.00006 2.19681 R16 2.04361 0.00008 0.00001 0.00022 0.00023 2.04385 R17 2.04133 0.00005 0.00001 0.00017 0.00018 2.04152 R18 2.92642 -0.00005 -0.00001 -0.00012 -0.00013 2.92629 R19 2.05637 0.00004 0.00002 0.00016 0.00018 2.05655 R20 2.06588 0.00004 0.00002 0.00017 0.00019 2.06607 R21 2.96800 -0.00018 -0.00013 -0.00120 -0.00133 2.96667 R22 2.78886 0.00004 0.00005 0.00037 0.00042 2.78928 R23 2.64277 0.00003 0.00001 0.00015 0.00016 2.64293 R24 2.63764 0.00003 -0.00007 -0.00028 -0.00036 2.63728 R25 2.62264 0.00004 0.00000 0.00009 0.00009 2.62273 R26 2.04708 0.00006 0.00001 0.00015 0.00016 2.04724 R27 2.64298 0.00004 -0.00003 -0.00015 -0.00018 2.64281 R28 2.59870 -0.00015 0.00003 0.00003 0.00007 2.59876 R29 2.05748 0.00002 0.00001 0.00011 0.00012 2.05760 R30 2.57924 -0.00008 0.00002 0.00001 0.00003 2.57927 R31 2.61908 -0.00024 0.00001 -0.00041 -0.00040 2.61869 R32 2.05013 0.00001 0.00002 0.00009 0.00010 2.05023 R33 2.64121 -0.00001 0.00002 0.00015 0.00017 2.64138 R34 2.04334 0.00002 0.00001 0.00009 0.00010 2.04344 R35 2.78143 -0.00003 -0.00000 -0.00009 -0.00009 2.78133 R36 2.64882 -0.00004 -0.00001 -0.00012 -0.00013 2.64869 R37 2.64936 0.00008 -0.00001 0.00006 0.00004 2.64940 R38 2.61925 -0.00010 0.00001 -0.00009 -0.00008 2.61916 R39 2.05011 0.00006 0.00001 0.00019 0.00020 2.05031 R40 2.64869 0.00006 -0.00001 0.00004 0.00002 2.64871 R41 2.04941 0.00004 0.00001 0.00013 0.00014 2.04955 R42 2.64930 -0.00001 -0.00001 -0.00005 -0.00006 2.64924 R43 2.70268 -0.00002 0.00001 0.00005 0.00006 2.70275 R44 2.61846 -0.00008 0.00001 -0.00006 -0.00005 2.61842 R45 2.04963 0.00005 0.00001 0.00014 0.00015 2.04978 R46 2.04886 0.00001 0.00001 0.00008 0.00009 2.04895 A1 1.55422 -0.00016 0.00003 -0.00028 -0.00026 1.55397 A2 1.89943 -0.00010 -0.00005 -0.00066 -0.00071 1.89873 A3 1.78587 0.00039 0.00001 0.00126 0.00127 1.78713 A4 1.78332 0.00039 0.00001 0.00138 0.00139 1.78471 A5 1.91569 -0.00025 -0.00001 -0.00074 -0.00075 1.91493 A6 2.10937 0.00011 0.00001 0.00039 0.00040 2.10977 A7 2.25753 0.00014 0.00000 0.00037 0.00037 2.25791 A8 1.96029 -0.00011 0.00004 -0.00024 -0.00019 1.96010 A9 2.01353 -0.00044 -0.00001 -0.00159 -0.00160 2.01193 A10 2.14982 0.00021 0.00000 0.00075 0.00075 2.15057 A11 2.11982 0.00023 0.00001 0.00082 0.00083 2.12065 A12 1.92635 -0.00010 0.00000 -0.00031 -0.00030 1.92605 A13 2.21520 0.00005 -0.00002 0.00008 0.00006 2.21526 A14 2.14163 0.00005 0.00002 0.00023 0.00024 2.14188 A15 1.96443 -0.00003 0.00002 -0.00007 -0.00005 1.96439 A16 1.87612 0.00002 -0.00004 -0.00001 -0.00005 1.87606 A17 1.90958 0.00002 0.00002 0.00014 0.00016 1.90974 A18 1.91856 0.00000 -0.00004 -0.00016 -0.00020 1.91837 A19 1.88183 -0.00002 0.00000 -0.00019 -0.00019 1.88164 A20 1.91318 0.00001 0.00003 0.00032 0.00035 1.91353 A21 1.83693 -0.00000 0.00006 0.00048 0.00054 1.83748 A22 1.94669 0.00010 0.00000 0.00068 0.00069 1.94738 A23 1.95782 -0.00015 0.00016 -0.00073 -0.00056 1.95725 A24 1.92861 -0.00001 -0.00007 0.00017 0.00010 1.92870 A25 1.94627 0.00012 -0.00004 0.00031 0.00027 1.94654 A26 1.84957 -0.00006 -0.00012 -0.00088 -0.00100 1.84857 A27 2.09125 0.00018 0.00011 0.00103 0.00114 2.09239 A28 2.12126 -0.00015 -0.00012 -0.00091 -0.00103 2.12024 A29 2.06910 -0.00004 0.00001 -0.00016 -0.00015 2.06894 A30 2.08267 -0.00005 -0.00004 -0.00037 -0.00041 2.08225 A31 2.13109 0.00010 0.00005 0.00068 0.00073 2.13182 A32 2.06743 -0.00006 -0.00001 -0.00044 -0.00045 2.06697 A33 2.06808 0.00002 0.00001 0.00005 0.00006 2.06814 A34 2.09048 -0.00004 -0.00002 -0.00025 -0.00027 2.09021 A35 2.12272 0.00002 0.00001 0.00027 0.00028 2.12300 A36 2.05051 -0.00001 0.00005 0.00038 0.00043 2.05094 A37 2.07702 0.00002 -0.00003 -0.00015 -0.00018 2.07684 A38 2.15330 -0.00001 -0.00002 -0.00021 -0.00023 2.15307 A39 2.12922 0.00003 -0.00011 -0.00090 -0.00101 2.12821 A40 2.06751 -0.00009 -0.00012 -0.00097 -0.00110 2.06641 A41 2.10769 0.00004 0.00005 0.00014 0.00020 2.10789 A42 2.10707 0.00005 0.00008 0.00086 0.00093 2.10800 A43 2.23352 -0.00037 0.00011 -0.00101 -0.00089 2.23262 A44 2.04273 0.00018 -0.00009 0.00025 0.00016 2.04289 A45 2.00689 0.00019 -0.00002 0.00074 0.00072 2.00761 A46 1.96431 0.00017 -0.00005 0.00031 0.00026 1.96457 A47 2.19066 -0.00025 0.00008 -0.00051 -0.00043 2.19023 A48 2.12710 0.00008 -0.00003 0.00017 0.00014 2.12724 A49 1.94596 0.00001 -0.00001 0.00002 0.00001 1.94598 A50 2.10018 0.00003 0.00002 0.00024 0.00027 2.10044 A51 2.23698 -0.00004 -0.00001 -0.00025 -0.00027 2.23671 A52 1.99991 0.00009 -0.00001 0.00019 0.00018 2.00009 A53 2.09313 -0.00007 0.00000 -0.00015 -0.00014 2.09298 A54 2.19008 -0.00002 0.00001 -0.00005 -0.00004 2.19004 A55 2.12429 0.00002 0.00002 0.00016 0.00019 2.12448 A56 2.08112 -0.00001 -0.00001 -0.00009 -0.00010 2.08102 A57 2.07777 -0.00001 -0.00001 -0.00007 -0.00009 2.07768 A58 2.10680 -0.00000 0.00001 0.00000 0.00001 2.10681 A59 2.10600 -0.00001 -0.00001 -0.00008 -0.00009 2.10591 A60 2.07036 0.00001 0.00000 0.00008 0.00009 2.07044 A61 2.09054 0.00004 0.00001 0.00018 0.00020 2.09074 A62 2.10086 -0.00002 0.00001 0.00001 0.00002 2.10088 A63 2.09178 -0.00003 -0.00002 -0.00019 -0.00021 2.09156 A64 2.09382 -0.00005 -0.00002 -0.00026 -0.00029 2.09353 A65 2.09314 0.00009 0.00001 0.00033 0.00034 2.09348 A66 2.09622 -0.00004 0.00002 -0.00007 -0.00005 2.09617 A67 2.09071 0.00002 0.00002 0.00015 0.00017 2.09088 A68 2.09156 -0.00003 -0.00002 -0.00022 -0.00024 2.09132 A69 2.10091 0.00000 0.00001 0.00006 0.00007 2.10098 A70 2.10672 -0.00000 -0.00000 -0.00000 -0.00000 2.10672 A71 2.07592 -0.00002 -0.00002 -0.00014 -0.00015 2.07576 A72 2.10055 0.00002 0.00002 0.00014 0.00016 2.10070 A73 3.14442 -0.00034 0.00026 -0.01566 -0.01540 3.12901 A74 3.14177 -0.00003 0.00003 -0.00115 -0.00112 3.14066 D1 -0.00662 0.00006 -0.00028 0.00197 0.00169 -0.00493 D2 3.08466 0.00003 -0.00015 0.00141 0.00125 3.08591 D3 -0.00043 -0.00006 0.00030 -0.00175 -0.00145 -0.00187 D4 3.12981 -0.00002 0.00009 -0.00066 -0.00057 3.12925 D5 -2.90587 0.00002 0.00032 0.00205 0.00237 -2.90349 D6 -0.81396 0.00006 0.00028 0.00291 0.00319 -0.81077 D7 1.25785 -0.00004 0.00025 0.00177 0.00201 1.25986 D8 0.00176 0.00008 -0.00012 0.00221 0.00209 0.00385 D9 3.13769 -0.00002 0.00001 -0.00050 -0.00049 3.13720 D10 -0.00463 -0.00004 0.00005 -0.00101 -0.00096 -0.00559 D11 3.13669 -0.00004 0.00000 -0.00118 -0.00118 3.13551 D12 -0.00459 0.00005 -0.00010 0.00162 0.00152 -0.00306 D13 -3.11239 0.00004 -0.00008 0.00114 0.00107 -3.11133 D14 0.00175 -0.00008 0.00013 -0.00241 -0.00227 -0.00052 D15 -3.13429 0.00001 0.00001 0.00025 0.00026 -3.13403 D16 0.00613 -0.00001 0.00003 -0.00039 -0.00036 0.00577 D17 -3.13521 -0.00001 0.00007 -0.00022 -0.00015 -3.13536 D18 3.11021 0.00000 0.00001 0.00014 0.00015 3.11036 D19 -0.03113 0.00000 0.00005 0.00031 0.00035 -0.03077 D20 1.78758 0.00001 -0.00007 0.00013 0.00006 1.78765 D21 -0.32751 0.00002 -0.00001 0.00039 0.00038 -0.32713 D22 -2.40386 -0.00002 -0.00004 -0.00006 -0.00010 -2.40396 D23 -1.31289 0.00001 -0.00005 -0.00042 -0.00047 -1.31336 D24 2.85521 0.00001 0.00001 -0.00017 -0.00016 2.85505 D25 0.77886 -0.00003 -0.00002 -0.00061 -0.00063 0.77823 D26 0.01209 -0.00005 0.00017 -0.00164 -0.00146 0.01062 D27 -3.08129 -0.00001 0.00005 -0.00107 -0.00102 -3.08231 D28 -0.01270 0.00001 0.00006 0.00029 0.00035 -0.01235 D29 3.14050 0.00002 -0.00005 0.00056 0.00051 3.14101 D30 1.13536 0.00007 -0.00020 0.00028 0.00008 1.13544 D31 -0.96848 -0.00004 -0.00020 -0.00091 -0.00112 -0.96960 D32 -3.02084 -0.00004 0.00001 -0.00012 -0.00011 -3.02095 D33 -3.05715 0.00008 -0.00026 0.00010 -0.00016 -3.05731 D34 1.12219 -0.00004 -0.00027 -0.00109 -0.00135 1.12084 D35 -0.93017 -0.00003 -0.00005 -0.00029 -0.00034 -0.93051 D36 -0.97238 0.00008 -0.00024 0.00028 0.00004 -0.97234 D37 -3.07622 -0.00004 -0.00024 -0.00091 -0.00116 -3.07738 D38 1.15461 -0.00003 -0.00003 -0.00012 -0.00015 1.15446 D39 -0.05328 -0.00008 0.00042 0.00051 0.00093 -0.05235 D40 -3.13381 -0.00007 0.00041 0.00132 0.00173 -3.13207 D41 1.98365 -0.00003 0.00045 0.00164 0.00209 1.98573 D42 -1.09688 -0.00002 0.00044 0.00245 0.00289 -1.09399 D43 -2.18861 0.00007 0.00029 0.00157 0.00186 -2.18675 D44 1.01405 0.00009 0.00028 0.00238 0.00266 1.01672 D45 0.11369 -0.00004 0.00011 -0.00235 -0.00224 0.11145 D46 -3.01670 -0.00003 0.00019 -0.00130 -0.00111 -3.01781 D47 -1.94180 -0.00003 -0.00005 -0.00269 -0.00274 -1.94454 D48 1.21100 -0.00001 0.00004 -0.00165 -0.00160 1.20940 D49 2.24192 -0.00004 0.00013 -0.00252 -0.00239 2.23953 D50 -0.88847 -0.00003 0.00022 -0.00147 -0.00125 -0.88972 D51 -3.10574 0.00001 0.00005 0.00058 0.00063 -3.10511 D52 -0.03318 -0.00004 -0.00007 -0.00170 -0.00177 -0.03495 D53 -0.02340 -0.00001 0.00005 -0.00024 -0.00018 -0.02358 D54 3.04917 -0.00006 -0.00007 -0.00252 -0.00258 3.04658 D55 0.06253 -0.00001 -0.00020 -0.00159 -0.00179 0.06074 D56 -3.12463 -0.00002 0.00001 -0.00100 -0.00099 -3.12563 D57 -3.01875 -0.00001 -0.00021 -0.00083 -0.00104 -3.01979 D58 0.07728 -0.00001 -0.00000 -0.00024 -0.00025 0.07703 D59 -3.13921 -0.00002 0.00003 -0.00054 -0.00051 -3.13972 D60 -0.06405 0.00002 -0.00003 0.00080 0.00077 -0.06328 D61 0.06889 0.00003 0.00014 0.00161 0.00175 0.07064 D62 -3.13914 0.00007 0.00008 0.00295 0.00303 -3.13610 D63 -3.11252 0.00003 -0.00009 0.00058 0.00049 -3.11203 D64 0.10029 0.00002 -0.00004 0.00027 0.00023 0.10052 D65 0.09634 -0.00002 -0.00004 -0.00078 -0.00082 0.09552 D66 -2.97403 -0.00003 0.00002 -0.00110 -0.00108 -2.97511 D67 -0.04175 -0.00000 0.00009 0.00027 0.00036 -0.04139 D68 3.02525 0.00001 0.00003 0.00061 0.00063 3.02588 D69 3.05041 0.00001 0.00014 0.00080 0.00094 3.05135 D70 -0.04456 0.00002 -0.00007 0.00023 0.00016 -0.04440 D71 0.07745 -0.00000 0.00002 0.00023 0.00026 0.07771 D72 -3.11886 -0.00003 0.00016 -0.00038 -0.00022 -3.11908 D73 -3.07515 -0.00001 -0.00006 -0.00080 -0.00086 -3.07602 D74 0.01172 -0.00004 0.00007 -0.00141 -0.00134 0.01038 D75 0.00750 0.00004 -0.00027 0.00125 0.00098 0.00847 D76 3.13674 0.00003 -0.00016 0.00096 0.00080 3.13754 D77 -3.12163 0.00000 -0.00005 0.00005 0.00000 -3.12163 D78 0.00761 -0.00001 0.00007 -0.00024 -0.00017 0.00744 D79 -3.05064 -0.00002 0.00004 -0.00128 -0.00125 -3.05189 D80 0.08993 -0.00001 0.00002 -0.00113 -0.00111 0.08882 D81 0.10391 -0.00001 -0.00009 -0.00098 -0.00107 0.10284 D82 -3.03870 -0.00000 -0.00010 -0.00083 -0.00093 -3.03963 D83 -3.13864 0.00000 -0.00000 0.00009 0.00008 -3.13856 D84 0.01110 0.00000 0.00000 0.00009 0.00009 0.01119 D85 0.00396 -0.00000 0.00001 -0.00006 -0.00005 0.00391 D86 -3.12948 -0.00000 0.00001 -0.00006 -0.00005 -3.12953 D87 3.13897 -0.00000 0.00000 -0.00011 -0.00011 3.13886 D88 -0.00158 -0.00001 0.00000 -0.00019 -0.00019 -0.00176 D89 -0.00361 0.00000 -0.00001 0.00004 0.00002 -0.00359 D90 3.13903 -0.00000 -0.00001 -0.00005 -0.00005 3.13897 D91 -0.00151 0.00000 -0.00000 0.00004 0.00004 -0.00147 D92 -3.14020 0.00000 0.00000 0.00003 0.00003 -3.14017 D93 3.13210 0.00000 -0.00001 0.00003 0.00003 3.13213 D94 -0.00659 0.00000 -0.00000 0.00003 0.00003 -0.00657 D95 -0.00135 0.00000 -0.00001 0.00001 0.00001 -0.00135 D96 -3.14148 -0.00000 -0.00000 -0.00002 -0.00002 -3.14150 D97 3.13736 0.00000 -0.00001 0.00002 0.00001 3.13737 D98 -0.00277 -0.00000 -0.00000 -0.00001 -0.00001 -0.00278 D99 0.00170 -0.00000 0.00001 -0.00004 -0.00004 0.00166 D100 -3.14072 -0.00000 0.00000 -0.00001 -0.00000 -3.14073 D101 -3.14136 -0.00000 0.00000 -0.00001 -0.00001 -3.14137 D102 -0.00060 0.00000 0.00000 0.00002 0.00002 -0.00057 D103 0.00081 0.00000 0.00000 0.00002 0.00002 0.00083 D104 3.14134 0.00000 0.00000 0.00010 0.00010 3.14144 D105 -3.13995 -0.00000 0.00000 -0.00002 -0.00001 -3.13996 D106 0.00058 0.00000 0.00000 0.00006 0.00007 0.00065 Item Value Threshold Converged? Maximum Force 0.000442 0.000002 NO RMS Force 0.000095 0.000001 NO Maximum Displacement 0.028926 0.000006 NO RMS Displacement 0.003974 0.000004 NO Predicted change in Energy=-6.534154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182981 5.343007 7.724103 2 9 0 -0.331638 7.431508 1.445308 3 9 0 2.959889 10.169624 4.813394 4 8 0 2.713479 5.927979 5.036234 5 1 0 1.763224 5.752100 5.011503 6 7 0 5.167176 6.080426 1.619270 7 7 0 4.922221 8.142719 2.520566 8 7 0 4.748590 7.187682 3.461849 9 7 0 1.881505 7.714245 8.752748 10 7 0 -0.099292 9.158160 15.954045 11 6 0 5.169438 7.427785 1.438071 12 6 0 4.894142 5.968083 2.904883 13 6 0 4.414769 7.538741 4.818621 14 6 0 2.915231 7.319687 5.136939 15 6 0 2.016210 8.108454 4.119997 16 6 0 1.202643 7.410224 3.221885 17 6 0 0.445855 8.118518 2.298939 18 6 0 0.417863 9.516732 2.291742 19 6 0 1.258293 10.173375 3.159894 20 6 0 2.059749 9.500856 4.036432 21 6 0 2.564046 7.837439 6.473817 22 6 0 2.202463 7.114198 7.599198 23 6 0 1.743946 5.491370 9.354057 24 6 0 1.633540 6.831731 9.734809 25 6 0 1.264923 7.311038 11.076688 26 6 0 1.101741 6.430365 12.154809 27 6 0 0.750737 6.904308 13.409072 28 6 0 0.557835 8.278674 13.605281 29 6 0 0.721852 9.168385 12.534355 30 6 0 1.072520 8.684160 11.284370 31 6 0 0.195689 8.771419 14.898191 32 1 0 5.365729 7.896940 0.483541 33 1 0 4.792487 5.052493 3.469206 34 1 0 1.190256 6.327875 3.176974 35 1 0 -0.305411 10.026881 1.657562 36 1 0 2.575701 8.914412 6.604513 37 1 0 1.576970 4.609614 9.957317 38 1 0 1.255054 5.363998 12.026230 39 1 0 0.627206 6.218043 14.239783 40 1 0 0.572846 10.231656 12.688692 41 1 0 1.201621 9.364068 10.449698 42 1 0 4.674272 8.586298 4.958723 43 1 0 4.996653 6.920730 5.507690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.078730 0.000000 3 F 5.689644 5.447516 0.000000 4 O 2.801475 4.942478 4.254637 0.000000 5 H 2.775203 4.463923 4.581024 0.966711 0.000000 6 N 6.835071 5.665037 5.638803 4.209455 4.816839 7 N 6.512958 5.409717 3.635403 4.014000 4.679646 8 N 5.305845 5.471253 3.730698 2.864824 3.657149 9 N 2.602262 7.640459 4.765533 4.206591 4.226218 10 N 9.353935 14.612966 11.597231 11.727930 11.610746 11 C 7.264944 5.501082 4.877765 4.607377 5.213408 12 C 5.564710 5.619675 5.003668 3.049517 3.779834 13 C 4.271294 5.824013 3.006369 2.352934 3.203121 14 C 3.337195 4.917602 2.868592 1.409857 1.949406 15 C 4.545887 3.622790 2.370602 2.465795 2.532033 16 C 5.050190 2.347487 3.638008 2.787748 2.503270 17 C 6.336677 1.343564 4.104862 4.175329 3.833197 18 C 7.074331 2.371995 3.639628 5.067666 4.835240 19 C 6.709658 3.603544 2.372657 4.864320 4.819864 20 C 5.558940 4.088381 1.364248 3.767283 3.884825 21 C 2.816135 5.816844 2.890118 2.394789 2.669891 22 C 1.775697 6.662786 4.203574 2.870025 2.957095 23 C 1.694554 8.403600 6.631908 4.446821 4.350416 24 C 2.561469 8.540345 6.092706 4.905064 4.846859 25 C 3.994471 9.763555 7.090365 6.363824 6.282122 26 C 4.688559 10.851280 8.445777 7.316024 7.205861 27 C 6.066948 12.024189 9.456655 8.655056 8.536503 28 C 6.771078 12.221858 9.308214 9.143366 9.038228 29 C 6.317194 11.273577 8.100897 8.407653 8.327590 30 C 5.007188 10.017382 6.902340 7.023425 6.958657 31 C 8.195784 13.529727 10.549830 10.568000 10.455623 32 H 8.311329 5.796690 5.449843 5.624789 6.170966 33 H 4.999807 6.001044 5.599133 2.746694 3.470528 34 H 4.757294 2.555941 4.535251 2.436590 2.006316 35 H 8.058144 2.604171 4.543328 6.109838 5.813942 36 H 3.763329 6.104837 2.220646 3.375984 3.632908 37 H 2.427418 9.168433 7.699748 5.219846 5.079472 38 H 4.401112 10.897160 8.833205 7.162759 7.043810 39 H 6.755754 12.887610 10.483951 9.441504 9.309608 40 H 7.151123 11.622075 8.229347 9.036817 8.967868 41 H 4.955892 9.336205 5.958889 6.587717 6.552532 42 H 4.936881 6.223887 2.338195 3.304146 4.063209 43 H 3.913879 6.719712 3.896893 2.533912 3.473753 6 7 8 9 10 6 N 0.000000 7 N 2.263932 0.000000 8 N 2.190053 1.352130 0.000000 9 N 8.021939 6.947635 6.040783 0.000000 10 N 15.578637 14.377242 13.543991 7.607045 0.000000 11 C 1.359491 1.320621 2.080970 8.024777 15.539215 12 C 1.319079 2.208513 1.348636 6.806070 14.331490 13 C 3.595643 2.429682 1.440663 4.682476 12.124229 14 C 4.356722 3.398647 2.486878 3.781314 11.378801 15 C 4.505011 3.317266 2.957513 4.651443 12.067391 16 C 4.478199 3.855341 3.561018 5.580656 12.917361 17 C 5.187162 4.481915 4.553279 6.623910 13.705472 18 C 5.900542 4.714819 5.054584 6.865552 13.676788 19 C 5.865588 4.237531 4.603011 6.141313 12.905967 20 C 5.215182 3.512283 3.593158 5.046522 12.116452 21 C 5.781870 4.613283 3.777085 2.382134 9.935411 22 C 6.754092 5.852132 4.858583 1.339308 8.903893 23 C 8.478940 7.989223 6.828138 2.306874 7.771919 24 C 8.883301 8.036133 7.012865 1.343415 6.862497 25 C 10.304598 9.342095 8.374779 2.437918 5.390877 26 C 11.298133 10.504612 9.457304 3.718925 4.828824 27 C 12.616781 11.725805 10.724289 4.859629 3.504181 28 C 13.028538 11.913743 11.029139 5.061399 2.592683 29 C 12.183410 10.907386 10.121668 4.214246 3.516911 30 C 10.814796 9.587368 8.771817 2.829188 4.837735 31 C 14.432148 13.264275 12.410764 6.459572 1.162501 32 H 2.151517 2.099184 3.123175 8.975131 16.455808 33 H 2.149256 3.235157 2.135653 6.593524 14.023452 34 H 4.278267 4.201439 3.671807 5.786976 13.150170 35 H 6.747236 5.623431 6.071197 7.776410 14.324336 36 H 6.292844 4.772871 4.192778 2.556798 9.727730 37 H 9.196516 8.887002 7.674420 3.344019 7.711022 38 H 11.141041 10.560637 9.427579 4.078209 5.626513 39 H 13.412965 12.628998 11.579718 5.824041 3.480055 40 H 12.683560 11.254844 10.575314 4.851969 3.502383 41 H 10.221761 8.843399 8.133122 2.462478 5.659735 42 H 4.204081 2.490553 2.049947 4.791101 12.000460 43 H 3.981834 3.228267 2.078044 4.567736 11.836430 11 12 13 14 15 11 C 0.000000 12 C 2.087595 0.000000 13 C 3.465537 2.521737 0.000000 14 C 4.332985 3.274904 1.548524 0.000000 15 C 4.195102 3.786843 2.562369 1.569893 0.000000 16 C 4.349455 3.975856 3.589407 2.570718 1.398578 17 C 4.850819 4.977831 4.736795 3.845803 2.404656 18 C 5.260220 5.745078 5.125703 4.377100 2.807219 19 C 5.079369 5.564972 4.433510 3.846776 2.400028 20 C 4.551842 4.668476 3.163517 2.588526 1.395587 21 C 5.684595 4.654152 2.500815 1.476022 2.431880 22 C 6.845492 5.531303 3.578568 2.571572 3.623269 23 C 8.840052 7.193249 5.647584 4.743282 5.858211 24 C 9.038458 7.617434 5.692452 4.798046 5.770839 25 C 10.400086 9.041745 7.009763 6.164755 7.042432 26 C 11.506062 10.007854 8.125535 7.302748 8.258961 27 C 12.771210 11.330592 9.360742 8.560710 9.451894 28 C 13.039627 11.774587 9.624388 8.842499 9.598252 29 C 12.080489 10.971630 8.707809 7.934126 8.579058 30 C 10.738380 9.601962 7.368075 6.561119 7.249154 31 C 14.412437 13.182321 10.996266 10.236477 10.950949 32 H 1.081557 3.131418 4.452589 5.290773 4.948518 33 H 3.147953 1.080323 2.853948 3.383133 4.179730 34 H 4.479673 3.731254 3.815585 2.792972 2.177602 35 H 6.064441 6.713047 6.201874 5.459625 3.890228 36 H 5.969058 5.267190 2.909305 2.193674 2.671221 37 H 9.665684 7.911125 6.560418 5.689593 6.819759 38 H 11.475657 9.839047 8.164737 7.351410 8.403566 39 H 13.637418 12.114008 10.239540 9.450420 10.388121 40 H 12.472643 11.514103 9.162434 8.425871 8.945045 41 H 10.035047 9.060445 6.735367 5.944860 6.504248 42 H 3.739295 3.334914 1.088277 2.174924 2.827913 43 H 4.104724 2.773563 1.093317 2.151497 3.495629 16 17 18 19 20 16 C 0.000000 17 C 1.387890 0.000000 18 C 2.432780 1.398512 0.000000 19 C 2.764406 2.371442 1.375206 0.000000 20 C 2.401845 2.744886 2.395827 1.364892 0.000000 21 C 3.551196 4.689920 4.991581 4.259539 2.993680 22 C 4.499794 5.673366 6.093116 5.473339 4.290666 23 C 6.448143 7.639479 8.236402 7.779761 6.667297 24 C 6.552749 7.639280 8.005395 7.384911 6.306932 25 C 7.855676 8.852784 9.097135 8.418351 7.415676 26 C 8.987071 10.020890 10.357289 9.743877 8.732339 27 C 10.209748 11.180444 11.424998 10.769868 9.813356 28 C 10.439583 11.308031 11.381940 10.638921 9.762805 29 C 9.489172 10.292820 10.253042 9.443425 8.609019 30 C 8.163548 9.025001 9.054784 8.261924 7.360314 31 C 11.798429 12.618638 12.630416 11.869382 11.044665 32 H 5.006666 5.248803 5.511325 5.405188 5.111270 33 H 4.301982 5.446398 6.360282 6.229738 5.251432 34 H 1.083351 2.128728 3.398387 3.846140 3.400367 35 H 3.401209 2.148863 1.088835 2.173392 3.395542 36 H 3.948423 4.869052 4.859944 3.896916 2.684244 37 H 7.304080 8.499564 9.175204 8.789877 7.695077 38 H 9.039153 10.142109 10.616324 10.086726 9.033162 39 H 11.097140 12.092496 12.396809 11.781633 10.813761 40 H 9.898362 10.603229 10.422654 9.553598 8.809459 41 H 7.487242 8.279943 8.196941 7.334810 6.471869 42 H 4.056103 5.017249 5.108377 4.174148 2.919378 43 H 4.456347 5.695661 6.168214 5.483355 4.176968 21 22 23 24 25 21 C 0.000000 22 C 1.385750 0.000000 23 C 3.804259 2.433791 0.000000 24 C 3.537141 2.228070 1.397759 0.000000 25 C 4.811573 3.607029 2.551101 1.471819 0.000000 26 C 6.032567 4.736328 3.022971 2.510040 1.401628 27 C 7.228872 5.992178 4.407495 3.779526 2.422774 28 C 7.421412 6.335127 5.220041 4.269817 2.798227 29 C 6.472651 5.546860 4.967838 3.758801 2.422696 30 C 5.107153 4.161976 3.790888 2.479391 1.402004 31 C 8.800654 7.749117 6.625198 5.700028 4.228459 32 H 6.613348 7.826335 9.878771 10.032441 11.374297 33 H 4.663643 5.292985 6.642114 7.238952 8.684383 34 H 3.877532 4.604230 6.258007 6.592084 7.961008 35 H 6.018617 7.076454 9.165520 8.900025 9.927824 36 H 1.084937 2.090329 4.468671 3.876078 4.928416 37 H 4.850561 3.496413 1.081340 2.233945 2.940758 38 H 6.217770 4.853802 2.719513 2.747380 2.166263 39 H 8.166029 6.883451 5.064137 4.656620 3.406831 40 H 6.951390 6.186852 5.912832 4.627093 3.406983 41 H 4.471513 3.766822 4.061075 2.666524 2.147569 42 H 2.703582 3.905000 6.122446 5.927526 7.118949 43 H 2.773326 3.495616 5.236192 5.402498 6.715049 26 27 28 29 30 26 C 0.000000 27 C 1.386002 0.000000 28 C 2.411628 1.401638 0.000000 29 C 2.790184 2.427347 1.401917 0.000000 30 C 2.416218 2.790300 2.411628 1.385606 0.000000 31 C 3.718549 2.451868 1.430232 2.454007 3.719697 32 H 12.512031 13.760553 13.980044 12.977067 11.649432 33 H 9.537287 10.888797 11.449041 10.755815 9.386371 34 H 8.978856 10.257742 10.628036 9.790223 8.443684 35 H 11.185133 12.205077 12.105760 10.958873 9.817180 36 H 6.256903 7.326188 7.313460 6.218060 4.920734 37 H 2.893086 4.226452 5.273355 5.306104 4.314796 38 H 1.084978 2.130527 3.387455 3.875031 3.406927 39 H 2.148809 1.084574 2.157222 3.409101 3.874856 40 H 3.874864 3.409081 2.157429 1.084696 2.148613 41 H 3.394700 3.874481 3.398565 2.148083 1.084259 42 H 8.318334 9.467398 9.581370 8.564499 7.279836 43 H 7.719779 8.969945 9.333707 8.526423 7.202676 31 32 33 34 35 31 C 0.000000 32 H 15.338714 0.000000 33 H 12.867893 4.163373 0.000000 34 H 12.014449 5.210674 3.832502 0.000000 35 H 13.309453 6.170640 7.349500 4.269459 0.000000 36 H 8.629600 6.803368 5.445981 4.511946 5.831871 37 H 6.606118 10.719778 7.254742 7.005356 10.088413 38 H 4.580495 12.511878 9.264617 8.901830 11.475487 39 H 2.671973 14.646040 11.606611 11.077673 13.179125 40 H 2.675149 13.318721 11.385430 10.300169 11.067931 41 H 4.599154 10.900300 8.956074 7.881060 8.944950 42 H 10.903440 4.580456 3.836719 4.518127 6.145746 43 H 10.707745 5.131401 2.772618 4.502485 7.251451 36 37 38 39 40 36 H 0.000000 37 H 5.547075 0.000000 38 H 6.613967 2.225562 0.000000 39 H 8.328528 4.672110 2.454263 0.000000 40 H 6.539403 6.330563 4.959673 4.303246 0.000000 41 H 4.108008 4.794596 4.299868 4.959049 2.482169 42 H 2.687059 7.098819 8.486691 10.398339 8.904006 43 H 3.322469 6.069157 7.675567 9.789550 9.060855 41 42 43 41 H 0.000000 42 H 6.543320 0.000000 43 H 6.692952 1.783091 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3157195 0.0582827 0.0551500 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.1532944348 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.001727 -0.000576 -0.000037 Rot= 1.000000 -0.000018 -0.000014 -0.000067 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 37425072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2684 625. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 986. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2662 614. Error on total polarization charges = 0.00577 SCF Done: E(RAPF) = -1753.53288625 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016682 -0.000089095 -0.000081555 2 9 0.000066884 0.000052215 0.000088006 3 9 -0.000046360 0.000100159 -0.000081984 4 8 -0.000074830 -0.000208864 0.000072988 5 1 0.000062302 0.000013737 -0.000056553 6 7 -0.000132573 -0.000142650 0.000066244 7 7 -0.000136569 0.000174419 -0.000020162 8 7 0.000023894 -0.000009922 -0.000014952 9 7 0.000003530 0.000012081 -0.000110932 10 7 0.000014139 0.000423847 -0.000134500 11 6 0.000124716 -0.000043714 0.000260697 12 6 0.000065615 -0.000047853 -0.000221400 13 6 0.000054979 0.000001591 -0.000065945 14 6 0.000169594 0.000295450 -0.000146615 15 6 -0.000085594 -0.000239516 0.000008065 16 6 0.000024792 0.000048711 0.000048167 17 6 -0.000062605 -0.000193291 -0.000095822 18 6 0.000043804 0.000207877 0.000031732 19 6 0.000020208 -0.000142390 -0.000012071 20 6 -0.000065714 0.000254847 0.000020470 21 6 -0.000059873 0.000019715 0.000101621 22 6 -0.000045464 0.000101012 0.000076940 23 6 -0.000009152 0.000044062 0.000100536 24 6 0.000021194 -0.000106618 -0.000037608 25 6 0.000012017 -0.000017760 -0.000003300 26 6 -0.000028326 0.000024528 0.000074857 27 6 0.000004438 -0.000105562 0.000047510 28 6 -0.000002649 0.000561384 -0.000137581 29 6 0.000044492 -0.000085079 -0.000125595 30 6 -0.000022079 0.000135695 0.000033483 31 6 -0.000016188 -0.000927644 0.000267721 32 1 -0.000016029 -0.000009793 0.000041942 33 1 0.000009963 0.000011086 -0.000023104 34 1 0.000005512 -0.000022186 -0.000021504 35 1 -0.000002926 -0.000001645 0.000016093 36 1 0.000025962 -0.000052151 0.000024225 37 1 0.000001013 0.000021714 -0.000002080 38 1 -0.000009346 0.000015982 0.000018227 39 1 0.000003507 0.000002836 -0.000008125 40 1 0.000005202 0.000000204 -0.000013959 41 1 -0.000001816 -0.000017095 0.000012696 42 1 0.000002481 -0.000063427 0.000028773 43 1 -0.000008828 0.000003106 -0.000025645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927644 RMS 0.000135335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000976398 RMS 0.000089640 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= 2.37D-06 DEPred=-6.53D-06 R=-3.62D-01 Trust test=-3.62D-01 RLast= 2.02D-02 DXMaxT set to 9.82D-02 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00805 0.01032 0.01135 0.01178 Eigenvalues --- 0.01315 0.01431 0.01550 0.01664 0.01690 Eigenvalues --- 0.01709 0.01784 0.01820 0.01982 0.02032 Eigenvalues --- 0.02066 0.02067 0.02108 0.02129 0.02132 Eigenvalues --- 0.02137 0.02171 0.02172 0.02192 0.02203 Eigenvalues --- 0.02206 0.02212 0.02248 0.02268 0.02282 Eigenvalues --- 0.02315 0.02447 0.02466 0.02509 0.02530 Eigenvalues --- 0.03203 0.04307 0.05026 0.05536 0.07063 Eigenvalues --- 0.07224 0.08088 0.09456 0.11851 0.12918 Eigenvalues --- 0.15657 0.15970 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16014 0.16023 Eigenvalues --- 0.16311 0.17134 0.19842 0.21951 0.22228 Eigenvalues --- 0.22806 0.23001 0.23470 0.23608 0.23691 Eigenvalues --- 0.23728 0.23906 0.24681 0.24914 0.24956 Eigenvalues --- 0.24980 0.24993 0.24999 0.25436 0.25589 Eigenvalues --- 0.26613 0.27593 0.28037 0.29016 0.33584 Eigenvalues --- 0.34268 0.34453 0.34936 0.35041 0.35182 Eigenvalues --- 0.35320 0.35362 0.35396 0.35442 0.35521 Eigenvalues --- 0.35534 0.35770 0.35800 0.35874 0.36059 Eigenvalues --- 0.39693 0.40986 0.41594 0.42329 0.42760 Eigenvalues --- 0.43626 0.43961 0.44240 0.45374 0.45476 Eigenvalues --- 0.46112 0.46577 0.46610 0.46651 0.48105 Eigenvalues --- 0.48598 0.49714 0.51412 0.51682 0.52082 Eigenvalues --- 0.52887 0.53855 0.54293 0.55841 0.57013 Eigenvalues --- 0.59454 0.63223 1.26239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.51572295D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48998 0.63546 -0.12544 Iteration 1 RMS(Cart)= 0.00206959 RMS(Int)= 0.00001227 Iteration 2 RMS(Cart)= 0.00001229 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35558 0.00008 -0.00005 0.00021 0.00016 3.35574 R2 3.20224 0.00007 -0.00008 0.00026 0.00018 3.20242 R3 2.53897 -0.00012 0.00011 -0.00027 -0.00016 2.53881 R4 2.57805 -0.00003 -0.00019 0.00017 -0.00002 2.57804 R5 1.82682 -0.00006 -0.00021 0.00033 0.00013 1.82695 R6 2.66424 0.00019 -0.00015 0.00039 0.00024 2.66448 R7 2.56907 0.00005 0.00005 -0.00005 -0.00000 2.56906 R8 2.49270 -0.00023 -0.00010 -0.00001 -0.00011 2.49259 R9 2.55516 -0.00007 -0.00024 0.00030 0.00006 2.55522 R10 2.49561 -0.00005 0.00001 -0.00004 -0.00004 2.49558 R11 2.54855 0.00011 0.00001 0.00008 0.00009 2.54865 R12 2.72246 -0.00008 0.00008 -0.00020 -0.00012 2.72234 R13 2.53093 -0.00009 0.00003 -0.00012 -0.00008 2.53084 R14 2.53869 0.00004 0.00017 -0.00019 -0.00002 2.53867 R15 2.19681 0.00002 0.00002 -0.00003 -0.00001 2.19680 R16 2.04385 -0.00004 -0.00009 0.00009 0.00001 2.04385 R17 2.04152 -0.00002 -0.00006 0.00008 0.00002 2.04154 R18 2.92629 -0.00003 0.00005 -0.00012 -0.00007 2.92622 R19 2.05655 -0.00006 -0.00004 0.00003 -0.00001 2.05653 R20 2.06607 -0.00002 -0.00005 0.00007 0.00003 2.06610 R21 2.96667 0.00009 0.00031 -0.00036 -0.00005 2.96662 R22 2.78928 0.00009 -0.00007 0.00018 0.00012 2.78939 R23 2.64293 -0.00002 -0.00004 0.00005 0.00001 2.64294 R24 2.63728 0.00031 -0.00003 0.00022 0.00019 2.63747 R25 2.62273 -0.00001 -0.00003 0.00005 0.00002 2.62275 R26 2.04724 0.00002 -0.00006 0.00012 0.00006 2.04729 R27 2.64281 0.00011 0.00000 0.00007 0.00007 2.64288 R28 2.59876 -0.00011 0.00006 -0.00022 -0.00016 2.59861 R29 2.05760 -0.00001 -0.00003 0.00004 0.00001 2.05761 R30 2.57927 -0.00009 0.00003 -0.00012 -0.00009 2.57918 R31 2.61869 -0.00001 0.00024 -0.00031 -0.00007 2.61862 R32 2.05023 -0.00005 -0.00001 -0.00003 -0.00004 2.05020 R33 2.64138 -0.00006 -0.00004 -0.00003 -0.00007 2.64131 R34 2.04344 -0.00002 -0.00002 0.00002 0.00000 2.04344 R35 2.78133 0.00003 0.00003 -0.00002 0.00001 2.78135 R36 2.64869 0.00004 0.00004 -0.00004 0.00000 2.64870 R37 2.64940 0.00006 -0.00006 0.00012 0.00005 2.64946 R38 2.61916 -0.00008 0.00008 -0.00015 -0.00008 2.61909 R39 2.05031 -0.00002 -0.00006 0.00009 0.00003 2.05034 R40 2.64871 0.00002 -0.00005 0.00007 0.00002 2.64874 R41 2.04955 -0.00001 -0.00004 0.00007 0.00003 2.04957 R42 2.64924 0.00006 0.00001 0.00002 0.00003 2.64927 R43 2.70275 -0.00005 0.00001 -0.00004 -0.00003 2.70271 R44 2.61842 -0.00007 0.00007 -0.00012 -0.00006 2.61836 R45 2.04978 -0.00000 -0.00005 0.00008 0.00003 2.04981 R46 2.04895 -0.00002 -0.00002 0.00002 0.00000 2.04895 A1 1.55397 -0.00004 0.00020 -0.00033 -0.00012 1.55385 A2 1.89873 0.00000 0.00022 -0.00042 -0.00020 1.89853 A3 1.78713 -0.00010 -0.00063 0.00073 0.00010 1.78723 A4 1.78471 -0.00018 -0.00068 0.00071 0.00004 1.78475 A5 1.91493 0.00008 0.00035 -0.00039 -0.00005 1.91488 A6 2.10977 -0.00011 -0.00018 0.00008 -0.00010 2.10967 A7 2.25791 0.00003 -0.00018 0.00032 0.00014 2.25805 A8 1.96010 -0.00001 0.00022 -0.00029 -0.00007 1.96003 A9 2.01193 0.00018 0.00079 -0.00085 -0.00006 2.01188 A10 2.15057 -0.00008 -0.00038 0.00042 0.00004 2.15061 A11 2.12065 -0.00010 -0.00040 0.00042 0.00002 2.12067 A12 1.92605 0.00001 0.00017 -0.00020 -0.00003 1.92602 A13 2.21526 -0.00002 -0.00008 0.00005 -0.00003 2.21523 A14 2.14188 0.00001 -0.00008 0.00014 0.00006 2.14194 A15 1.96439 -0.00009 0.00008 -0.00017 -0.00009 1.96429 A16 1.87606 0.00005 -0.00008 0.00021 0.00013 1.87619 A17 1.90974 0.00001 -0.00002 -0.00001 -0.00004 1.90970 A18 1.91837 0.00003 0.00000 0.00008 0.00008 1.91844 A19 1.88164 0.00002 0.00011 -0.00020 -0.00009 1.88155 A20 1.91353 -0.00002 -0.00009 0.00010 0.00002 1.91355 A21 1.83748 -0.00008 -0.00011 -0.00009 -0.00020 1.83728 A22 1.94738 -0.00004 -0.00034 0.00021 -0.00013 1.94725 A23 1.95725 -0.00002 0.00075 -0.00125 -0.00050 1.95675 A24 1.92870 0.00012 -0.00024 0.00063 0.00039 1.92909 A25 1.94654 0.00005 -0.00026 0.00064 0.00037 1.94691 A26 1.84857 -0.00002 0.00018 -0.00010 0.00008 1.84865 A27 2.09239 -0.00019 -0.00027 0.00014 -0.00012 2.09227 A28 2.12024 0.00027 0.00018 0.00001 0.00019 2.12042 A29 2.06894 -0.00007 0.00011 -0.00018 -0.00007 2.06887 A30 2.08225 0.00005 0.00009 -0.00002 0.00007 2.08233 A31 2.13182 -0.00001 -0.00024 0.00029 0.00006 2.13188 A32 2.06697 -0.00004 0.00020 -0.00036 -0.00016 2.06681 A33 2.06814 -0.00001 -0.00002 0.00004 0.00003 2.06817 A34 2.09021 0.00002 0.00008 -0.00008 -0.00001 2.09021 A35 2.12300 -0.00001 -0.00011 0.00010 -0.00001 2.12299 A36 2.05094 -0.00002 -0.00008 -0.00003 -0.00011 2.05083 A37 2.07684 0.00002 0.00000 0.00007 0.00007 2.07691 A38 2.15307 0.00001 0.00005 -0.00002 0.00003 2.15310 A39 2.12821 0.00010 0.00022 0.00002 0.00024 2.12845 A40 2.06641 0.00019 0.00022 -0.00003 0.00019 2.06660 A41 2.10789 -0.00015 0.00005 -0.00014 -0.00009 2.10780 A42 2.10800 -0.00005 -0.00026 0.00015 -0.00011 2.10789 A43 2.23262 -0.00004 0.00077 -0.00109 -0.00032 2.23230 A44 2.04289 0.00004 -0.00034 0.00055 0.00021 2.04310 A45 2.00761 -0.00000 -0.00043 0.00054 0.00011 2.00772 A46 1.96457 0.00003 -0.00027 0.00037 0.00010 1.96467 A47 2.19023 -0.00002 0.00044 -0.00062 -0.00017 2.19006 A48 2.12724 -0.00001 -0.00015 0.00021 0.00006 2.12730 A49 1.94598 -0.00000 -0.00004 0.00004 0.00001 1.94598 A50 2.10044 0.00001 -0.00007 0.00014 0.00007 2.10051 A51 2.23671 -0.00001 0.00010 -0.00017 -0.00007 2.23664 A52 2.00009 0.00003 -0.00012 0.00021 0.00009 2.00018 A53 2.09298 -0.00000 0.00008 -0.00015 -0.00007 2.09292 A54 2.19004 -0.00002 0.00004 -0.00006 -0.00002 2.19002 A55 2.12448 -0.00002 -0.00003 0.00005 0.00002 2.12450 A56 2.08102 0.00002 0.00002 -0.00001 0.00001 2.08103 A57 2.07768 0.00000 0.00001 -0.00004 -0.00003 2.07766 A58 2.10681 0.00003 0.00002 0.00003 0.00005 2.10686 A59 2.10591 0.00000 0.00002 -0.00004 -0.00002 2.10589 A60 2.07044 -0.00003 -0.00003 0.00000 -0.00003 2.07041 A61 2.09074 -0.00003 -0.00007 0.00007 0.00000 2.09074 A62 2.10088 0.00001 0.00002 -0.00000 0.00002 2.10090 A63 2.09156 0.00002 0.00004 -0.00007 -0.00002 2.09154 A64 2.09353 0.00001 0.00008 -0.00014 -0.00006 2.09347 A65 2.09348 -0.00022 -0.00015 -0.00002 -0.00017 2.09331 A66 2.09617 0.00020 0.00008 0.00016 0.00024 2.09640 A67 2.09088 0.00002 -0.00004 0.00011 0.00008 2.09096 A68 2.09132 0.00000 0.00006 -0.00010 -0.00005 2.09128 A69 2.10098 -0.00003 -0.00002 -0.00001 -0.00003 2.10095 A70 2.10672 -0.00004 0.00000 -0.00004 -0.00004 2.10668 A71 2.07576 0.00001 0.00003 -0.00007 -0.00003 2.07573 A72 2.10070 0.00002 -0.00004 0.00011 0.00007 2.10078 A73 3.12901 0.00098 0.00858 0.00496 0.01353 3.14255 A74 3.14066 0.00004 0.00066 -0.00014 0.00052 3.14118 D1 -0.00493 -0.00001 -0.00164 0.00204 0.00040 -0.00453 D2 3.08591 -0.00001 -0.00107 0.00122 0.00015 3.08607 D3 -0.00187 0.00000 0.00157 -0.00197 -0.00040 -0.00227 D4 3.12925 0.00000 0.00055 -0.00072 -0.00017 3.12908 D5 -2.90349 0.00001 -0.00030 0.00106 0.00076 -2.90273 D6 -0.81077 0.00008 -0.00084 0.00188 0.00104 -0.80973 D7 1.25986 0.00001 -0.00034 0.00105 0.00072 1.26058 D8 0.00385 -0.00008 -0.00139 0.00099 -0.00040 0.00344 D9 3.13720 0.00001 0.00029 -0.00030 -0.00001 3.13719 D10 -0.00559 0.00004 0.00062 -0.00039 0.00023 -0.00536 D11 3.13551 0.00003 0.00061 -0.00056 0.00005 3.13557 D12 -0.00306 -0.00004 -0.00104 0.00082 -0.00022 -0.00328 D13 -3.11133 -0.00004 -0.00075 0.00063 -0.00012 -3.11145 D14 -0.00052 0.00008 0.00153 -0.00114 0.00039 -0.00013 D15 -3.13403 -0.00000 -0.00012 0.00013 0.00001 -3.13402 D16 0.00577 0.00000 0.00027 -0.00028 -0.00001 0.00576 D17 -3.13536 0.00002 0.00028 -0.00012 0.00016 -3.13520 D18 3.11036 -0.00001 -0.00005 -0.00007 -0.00013 3.11023 D19 -0.03077 0.00000 -0.00004 0.00009 0.00005 -0.03073 D20 1.78765 0.00001 -0.00024 0.00037 0.00013 1.78778 D21 -0.32713 -0.00000 -0.00023 0.00023 0.00000 -0.32713 D22 -2.40396 -0.00001 -0.00006 -0.00001 -0.00007 -2.40403 D23 -1.31336 0.00002 0.00010 0.00015 0.00025 -1.31311 D24 2.85505 0.00001 0.00011 0.00001 0.00012 2.85517 D25 0.77823 -0.00000 0.00028 -0.00023 0.00005 0.77827 D26 0.01062 0.00001 0.00123 -0.00152 -0.00028 0.01034 D27 -3.08231 0.00001 0.00067 -0.00070 -0.00004 -3.08235 D28 -0.01235 -0.00000 -0.00001 -0.00002 -0.00003 -0.01238 D29 3.14101 -0.00000 -0.00041 0.00050 0.00009 3.14110 D30 1.13544 -0.00001 -0.00060 0.00105 0.00045 1.13589 D31 -0.96960 0.00002 0.00000 0.00051 0.00051 -0.96909 D32 -3.02095 -0.00005 0.00009 -0.00017 -0.00007 -3.02102 D33 -3.05731 0.00001 -0.00065 0.00126 0.00061 -3.05670 D34 1.12084 0.00004 -0.00005 0.00072 0.00067 1.12150 D35 -0.93051 -0.00003 0.00004 0.00005 0.00008 -0.93043 D36 -0.97234 0.00002 -0.00069 0.00131 0.00061 -0.97172 D37 -3.07738 0.00005 -0.00009 0.00077 0.00068 -3.07670 D38 1.15446 -0.00003 -0.00000 0.00009 0.00009 1.15455 D39 -0.05235 -0.00001 0.00070 -0.00192 -0.00122 -0.05357 D40 -3.13207 -0.00002 0.00027 -0.00136 -0.00109 -3.13317 D41 1.98573 -0.00007 0.00020 -0.00150 -0.00130 1.98444 D42 -1.09399 -0.00007 -0.00023 -0.00094 -0.00117 -1.09516 D43 -2.18675 0.00004 -0.00014 -0.00044 -0.00058 -2.18733 D44 1.01672 0.00004 -0.00057 0.00012 -0.00045 1.01626 D45 0.11145 -0.00001 0.00144 -0.00216 -0.00072 0.11073 D46 -3.01781 -0.00002 0.00111 -0.00177 -0.00066 -3.01846 D47 -1.94454 0.00007 0.00127 -0.00166 -0.00039 -1.94493 D48 1.20940 0.00006 0.00093 -0.00126 -0.00033 1.20907 D49 2.23953 -0.00008 0.00159 -0.00271 -0.00112 2.23841 D50 -0.88972 -0.00009 0.00126 -0.00232 -0.00106 -0.89078 D51 -3.10511 -0.00001 -0.00019 0.00023 0.00004 -3.10507 D52 -0.03495 -0.00002 0.00071 -0.00122 -0.00051 -0.03546 D53 -0.02358 0.00001 0.00024 -0.00031 -0.00007 -0.02365 D54 3.04658 0.00000 0.00113 -0.00176 -0.00062 3.04596 D55 0.06074 0.00002 0.00035 -0.00015 0.00020 0.06094 D56 -3.12563 -0.00001 0.00053 -0.00077 -0.00024 -3.12587 D57 -3.01979 0.00002 -0.00007 0.00039 0.00033 -3.01946 D58 0.07703 -0.00001 0.00011 -0.00023 -0.00012 0.07691 D59 -3.13972 0.00001 0.00034 -0.00036 -0.00002 -3.13974 D60 -0.06328 -0.00000 -0.00047 0.00064 0.00017 -0.06311 D61 0.07064 0.00001 -0.00050 0.00101 0.00051 0.07115 D62 -3.13610 0.00000 -0.00131 0.00201 0.00069 -3.13541 D63 -3.11203 -0.00001 -0.00051 0.00061 0.00010 -3.11193 D64 0.10052 0.00000 -0.00022 0.00037 0.00014 0.10067 D65 0.09552 0.00000 0.00031 -0.00040 -0.00008 0.09544 D66 -2.97511 0.00001 0.00060 -0.00064 -0.00004 -2.97516 D67 -0.04139 -0.00000 0.00006 -0.00016 -0.00010 -0.04150 D68 3.02588 -0.00001 -0.00025 0.00010 -0.00015 3.02574 D69 3.05135 -0.00001 -0.00008 -0.00016 -0.00024 3.05111 D70 -0.04440 0.00001 -0.00027 0.00047 0.00020 -0.04419 D71 0.07771 0.00000 -0.00007 0.00012 0.00005 0.07775 D72 -3.11908 -0.00000 0.00055 -0.00077 -0.00022 -3.11930 D73 -3.07602 0.00001 0.00026 -0.00027 -0.00001 -3.07603 D74 0.01038 0.00000 0.00088 -0.00116 -0.00028 0.01010 D75 0.00847 -0.00000 -0.00127 0.00160 0.00034 0.00881 D76 3.13754 -0.00000 -0.00085 0.00106 0.00021 3.13775 D77 -3.12163 0.00000 -0.00014 0.00022 0.00008 -3.12155 D78 0.00744 0.00000 0.00028 -0.00033 -0.00005 0.00739 D79 -3.05189 -0.00001 0.00074 -0.00122 -0.00048 -3.05237 D80 0.08882 -0.00001 0.00063 -0.00104 -0.00041 0.08842 D81 0.10284 -0.00001 0.00030 -0.00064 -0.00034 0.10250 D82 -3.03963 -0.00001 0.00019 -0.00046 -0.00027 -3.03990 D83 -3.13856 0.00000 -0.00005 0.00009 0.00004 -3.13852 D84 0.01119 -0.00000 -0.00005 0.00007 0.00003 0.01121 D85 0.00391 -0.00000 0.00006 -0.00009 -0.00003 0.00388 D86 -3.12953 -0.00000 0.00006 -0.00011 -0.00005 -3.12957 D87 3.13886 -0.00000 0.00006 -0.00010 -0.00003 3.13883 D88 -0.00176 -0.00000 0.00011 -0.00017 -0.00006 -0.00183 D89 -0.00359 0.00000 -0.00004 0.00008 0.00003 -0.00355 D90 3.13897 0.00000 0.00000 0.00000 0.00001 3.13898 D91 -0.00147 0.00000 -0.00002 0.00004 0.00002 -0.00145 D92 -3.14017 -0.00000 -0.00002 0.00002 -0.00000 -3.14017 D93 3.13213 0.00000 -0.00003 0.00006 0.00003 3.13217 D94 -0.00657 0.00000 -0.00002 0.00003 0.00001 -0.00656 D95 -0.00135 -0.00000 -0.00002 0.00001 -0.00001 -0.00136 D96 -3.14150 -0.00000 0.00000 -0.00006 -0.00005 -3.14155 D97 3.13737 0.00000 -0.00003 0.00004 0.00001 3.13738 D98 -0.00278 -0.00000 -0.00000 -0.00003 -0.00003 -0.00281 D99 0.00166 0.00000 0.00003 -0.00002 0.00001 0.00168 D100 -3.14073 -0.00000 0.00001 -0.00002 -0.00000 -3.14073 D101 -3.14137 0.00000 0.00001 0.00005 0.00005 -3.14132 D102 -0.00057 0.00000 -0.00001 0.00005 0.00004 -0.00054 D103 0.00083 -0.00000 -0.00000 -0.00002 -0.00002 0.00081 D104 3.14144 -0.00000 -0.00005 0.00005 0.00000 3.14145 D105 -3.13996 -0.00000 0.00002 -0.00003 -0.00001 -3.13997 D106 0.00065 0.00000 -0.00003 0.00005 0.00002 0.00067 Item Value Threshold Converged? Maximum Force 0.000976 0.000002 NO RMS Force 0.000090 0.000001 NO Maximum Displacement 0.021663 0.000006 NO RMS Displacement 0.002070 0.000004 NO Predicted change in Energy=-7.491180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182619 5.343580 7.723154 2 9 0 -0.330410 7.429693 1.445470 3 9 0 2.958227 10.171225 4.813513 4 8 0 2.714153 5.928843 5.037420 5 1 0 1.763796 5.753200 5.012295 6 7 0 5.165859 6.080591 1.619045 7 7 0 4.922339 8.142939 2.520461 8 7 0 4.748622 7.187954 3.461830 9 7 0 1.882066 7.714493 8.753139 10 7 0 -0.098964 9.169623 15.949604 11 6 0 5.169019 7.427955 1.437902 12 6 0 4.893344 5.968271 2.904712 13 6 0 4.415452 7.539276 4.818625 14 6 0 2.915976 7.320720 5.137401 15 6 0 2.016401 8.108840 4.120485 16 6 0 1.203604 7.409879 3.222235 17 6 0 0.446244 8.117413 2.299162 18 6 0 0.417050 9.515640 2.291811 19 6 0 1.256796 10.172931 3.160003 20 6 0 2.058663 9.501379 4.036831 21 6 0 2.564828 7.838492 6.474350 22 6 0 2.202734 7.114923 7.599312 23 6 0 1.743032 5.491326 9.353115 24 6 0 1.633480 6.831507 9.734605 25 6 0 1.264935 7.310270 11.076704 26 6 0 1.100546 6.429048 12.154197 27 6 0 0.749602 6.902428 13.408644 28 6 0 0.557927 8.276849 13.605762 29 6 0 0.723149 9.167104 12.535452 30 6 0 1.073745 8.683458 11.285258 31 6 0 0.195781 8.768778 14.898962 32 1 0 5.365227 7.897044 0.483318 33 1 0 4.791348 5.052650 3.468944 34 1 0 1.192560 6.327504 3.176899 35 1 0 -0.306579 10.025171 1.657532 36 1 0 2.576906 8.915398 6.605394 37 1 0 1.575355 4.609384 9.955910 38 1 0 1.252862 5.362603 12.024942 39 1 0 0.625139 6.215704 14.238855 40 1 0 0.575090 10.230424 12.690476 41 1 0 1.203775 9.363784 10.451070 42 1 0 4.675434 8.586716 4.958672 43 1 0 4.997264 6.920986 5.507527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076475 0.000000 3 F 5.689792 5.447463 0.000000 4 O 2.799683 4.942066 4.255292 0.000000 5 H 2.773437 4.463023 4.580953 0.966778 0.000000 6 N 6.833963 5.662082 5.640173 4.209416 4.816156 7 N 6.512333 5.408854 3.637275 4.014149 4.679368 8 N 5.305183 5.469983 3.732622 2.864771 3.656727 9 N 2.602389 7.640562 4.765953 4.205648 4.225466 10 N 9.355143 14.609956 11.591468 11.725699 11.608899 11 C 7.264130 5.499434 4.879333 4.607628 5.213121 12 C 5.563780 5.617183 5.005300 3.049406 3.779184 13 C 4.271171 5.823520 3.008436 2.352825 3.202944 14 C 3.336616 4.917444 2.869158 1.409983 1.949433 15 C 4.544614 3.622770 2.370814 2.465769 2.531438 16 C 5.048399 2.347442 3.638118 2.787494 2.502542 17 C 6.334732 1.343481 4.104895 4.175082 3.832302 18 C 7.072679 2.371954 3.639554 5.067560 4.834326 19 C 6.708362 3.603360 2.372544 4.864244 4.818927 20 C 5.558024 4.088362 1.364238 3.767474 3.884240 21 C 2.816057 5.817143 2.890464 2.394541 2.669775 22 C 1.775781 6.662257 4.203858 2.869080 2.956283 23 C 1.694650 8.401623 6.632204 4.445190 4.348761 24 C 2.561526 8.539582 6.093096 4.903693 4.845610 25 C 3.994536 9.763200 7.090830 6.362509 6.280954 26 C 4.688632 10.850150 8.446331 7.314536 7.204403 27 C 6.066989 12.023393 9.457237 8.653596 8.535104 28 C 6.771172 12.222092 9.308799 9.142150 9.037178 29 C 6.317247 11.274587 8.101369 8.406599 8.326799 30 C 5.007292 10.018234 6.902767 7.022415 6.957919 31 C 8.195837 13.530207 10.550557 10.566808 10.454596 32 H 8.310499 5.795208 5.451251 5.625110 6.170738 33 H 4.998841 5.998098 5.600715 2.746375 3.469694 34 H 4.755708 2.555798 4.535447 2.436332 2.006194 35 H 8.056375 2.604237 4.543183 6.109696 5.812971 36 H 3.763340 6.106114 2.221113 3.375928 3.632989 37 H 2.427554 9.165898 7.700043 5.218177 5.077711 38 H 4.401159 10.895176 8.833789 7.161108 7.042076 39 H 6.755790 12.886331 10.484584 9.439950 9.308053 40 H 7.151202 11.623863 8.229787 9.035953 8.967331 41 H 4.955977 9.337841 5.959204 6.586931 6.552115 42 H 4.937045 6.224128 2.341056 3.304106 4.063167 43 H 3.914005 6.718869 3.899152 2.533366 3.473369 6 7 8 9 10 6 N 0.000000 7 N 2.263876 0.000000 8 N 2.190022 1.352164 0.000000 9 N 8.021735 6.947884 6.040889 0.000000 10 N 15.576437 14.373915 13.541440 7.604669 0.000000 11 C 1.359490 1.320602 2.081014 8.024890 15.536233 12 C 1.319022 2.208545 1.348685 6.805967 14.329724 13 C 3.595579 2.429589 1.440598 4.682856 12.121743 14 C 4.356458 3.398516 2.486717 3.781215 11.375940 15 C 4.504451 3.317486 2.957515 4.651348 12.063502 16 C 4.476236 3.854718 3.560030 5.580681 12.914306 17 C 5.185168 4.481635 4.552598 6.624028 13.701787 18 C 5.899438 4.715318 5.054659 6.865796 13.671916 19 C 5.865371 4.238642 4.603698 6.141502 12.900333 20 C 5.215568 3.513598 3.594223 5.046554 12.111134 21 C 5.781831 4.613435 3.777226 2.382104 9.932176 22 C 6.753780 5.852161 4.858563 1.339264 8.902077 23 C 8.478137 7.989005 6.827837 2.306897 7.774090 24 C 8.882786 8.036188 7.012766 1.343405 6.862533 25 C 10.304205 9.342336 8.374805 2.437869 5.390970 26 C 11.297682 10.504874 9.457359 3.718916 4.832669 27 C 12.616394 11.726173 10.724403 4.859594 3.509517 28 C 13.028352 11.914273 11.029369 5.061377 2.592710 29 C 12.183275 10.907894 10.121863 4.214151 3.511738 30 C 10.814619 9.587778 8.771960 2.829117 4.834018 31 C 14.432056 13.264965 12.411099 6.459584 1.162496 32 H 2.151540 2.099183 3.123226 8.975281 16.452441 33 H 2.149196 3.235222 2.135743 6.593333 14.022535 34 H 4.274924 4.199758 3.669760 5.787366 13.148675 35 H 6.746020 5.623970 6.071273 7.776699 14.319162 36 H 6.293050 4.773303 4.193138 2.556909 9.723125 37 H 9.195623 8.886744 7.674095 3.344015 7.715147 38 H 11.140456 10.560800 9.427574 4.078233 5.632388 39 H 13.412531 12.629367 11.579838 5.824029 3.489502 40 H 12.683567 11.255460 10.575581 4.851878 3.493073 41 H 10.221650 8.843797 8.133244 2.462359 5.654087 42 H 4.204080 2.490536 2.049982 4.791833 11.997301 43 H 3.981832 3.228211 2.077974 4.568162 11.834900 11 12 13 14 15 11 C 0.000000 12 C 2.087631 0.000000 13 C 3.465479 2.521805 0.000000 14 C 4.332897 3.274753 1.548487 0.000000 15 C 4.195099 3.786416 2.562665 1.569869 0.000000 16 C 4.348412 3.974071 3.589035 2.570609 1.398584 17 C 4.849920 4.976163 4.736723 3.845764 2.404721 18 C 5.260114 5.744274 5.126209 4.377178 2.807321 19 C 5.079962 5.564964 4.434442 3.846828 2.399999 20 C 4.552783 4.669043 3.164728 2.588728 1.395689 21 C 5.684731 4.654249 2.501153 1.476084 2.431983 22 C 6.845422 5.531136 3.578884 2.571394 3.622821 23 C 8.839599 7.192624 5.647789 4.742860 5.857178 24 C 9.038312 7.617042 5.692729 4.797751 5.770317 25 C 10.400108 9.041448 7.010118 6.164525 7.042117 26 C 11.506053 10.007527 8.125996 7.302485 8.258391 27 C 12.771300 11.330307 9.361221 8.560468 9.451461 28 C 13.039924 11.774457 9.624878 8.842381 9.598222 29 C 12.080813 10.971519 8.708177 7.934027 8.579283 30 C 10.738621 9.601829 7.368412 6.561022 7.249328 31 C 14.412878 13.182260 10.996840 10.236425 10.951062 32 H 1.081560 3.131451 4.452523 5.290697 4.948583 33 H 3.147989 1.080334 2.854163 3.383033 4.179131 34 H 4.477424 3.728127 3.814536 2.792886 2.177665 35 H 6.064318 6.712161 6.202400 5.459708 3.890334 36 H 5.969465 5.267494 2.909726 2.193848 2.671980 37 H 9.665156 7.910438 6.560649 5.689169 6.818571 38 H 11.475513 9.838625 8.165224 7.351081 8.402694 39 H 13.637477 12.113694 10.240070 9.450156 10.387540 40 H 12.473109 11.514098 9.162789 8.425857 8.945572 41 H 10.035328 9.060351 6.735587 5.944815 6.504734 42 H 3.739275 3.335039 1.088271 2.174944 2.828671 43 H 4.104677 2.773646 1.093332 2.151404 3.495773 16 17 18 19 20 16 C 0.000000 17 C 1.387898 0.000000 18 C 2.432814 1.398551 0.000000 19 C 2.764264 2.371328 1.375123 0.000000 20 C 2.401887 2.744950 2.395869 1.364844 0.000000 21 C 3.551463 4.690244 4.991934 4.259747 2.993809 22 C 4.499340 5.672904 6.092755 5.472995 4.290361 23 C 6.446667 7.637817 8.235007 7.778720 6.666560 24 C 6.552120 7.638646 8.004964 7.384606 6.306634 25 C 7.855340 8.852513 9.097082 8.418376 7.415577 26 C 8.986244 10.020000 10.356682 9.743541 8.732058 27 C 10.209141 11.179840 11.424686 10.769776 9.813209 28 C 10.439644 11.308276 11.382439 10.639428 9.762998 29 C 9.489715 10.293696 10.254138 9.444338 8.609408 30 C 8.164019 9.025746 9.055708 8.262675 7.360622 31 C 11.798656 12.619112 12.631192 11.870154 11.045041 32 H 5.005807 5.248070 5.511348 5.405877 5.112212 33 H 4.299919 5.444363 6.359120 6.229428 5.251785 34 H 1.083381 2.128658 3.398383 3.846001 3.400456 35 H 3.401280 2.148947 1.088840 2.173338 3.395555 36 H 3.949470 4.870332 4.861303 3.898051 2.685045 37 H 7.302284 8.497468 9.173409 8.788566 7.694200 38 H 9.037777 10.140534 10.615090 10.085952 9.032647 39 H 11.096242 12.091516 12.396157 11.781324 10.813507 40 H 9.899399 10.604755 10.424400 9.554996 8.810112 41 H 7.488244 8.281359 8.198506 7.336020 6.472421 42 H 4.056324 5.017896 5.109685 4.175928 2.921282 43 H 4.455719 5.695334 6.168583 5.484261 4.178128 21 22 23 24 25 21 C 0.000000 22 C 1.385714 0.000000 23 C 3.804185 2.433766 0.000000 24 C 3.537046 2.227971 1.397720 0.000000 25 C 4.811487 3.606922 2.551058 1.471825 0.000000 26 C 6.032521 4.736267 3.022941 2.510062 1.401630 27 C 7.228810 5.992086 4.407429 3.779528 2.422777 28 C 7.421377 6.335054 5.220021 4.269857 2.798261 29 C 6.472554 5.546720 4.967774 3.758785 2.422666 30 C 5.107066 4.161865 3.790888 2.479426 1.402032 31 C 8.800677 7.749064 6.625112 5.700051 4.228474 32 H 6.613481 7.826266 9.878313 10.032329 11.374381 33 H 4.663773 5.292809 6.641396 7.238437 8.683920 34 H 3.878065 4.604152 6.256825 6.591809 7.961030 35 H 6.018994 7.076083 9.163987 8.899576 9.927798 36 H 1.084917 2.090356 4.468734 3.876161 4.928521 37 H 4.850511 3.496411 1.081342 2.233872 2.940634 38 H 6.217745 4.853771 2.719467 2.747397 2.166266 39 H 8.165988 6.883381 5.064076 4.656632 3.406847 40 H 6.951304 6.186722 5.912793 4.627095 3.406970 41 H 4.471385 3.766673 4.061063 2.666533 2.147575 42 H 2.704030 3.905560 6.123034 5.928219 7.119771 43 H 2.773682 3.496079 5.236649 5.402892 6.715471 26 27 28 29 30 26 C 0.000000 27 C 1.385962 0.000000 28 C 2.411606 1.401651 0.000000 29 C 2.790114 2.427328 1.401933 0.000000 30 C 2.416224 2.790324 2.411667 1.385575 0.000000 31 C 3.718424 2.451740 1.430214 2.454172 3.719807 32 H 12.512071 13.760716 13.980448 12.977515 11.649771 33 H 9.536777 10.888298 11.448685 10.755489 9.386059 34 H 8.978344 10.257454 10.628447 9.791129 8.444532 35 H 11.184457 12.204741 12.106371 10.960191 9.818279 36 H 6.257059 7.326343 7.313629 6.218148 4.920814 37 H 2.892937 4.226263 5.273223 5.305950 4.314726 38 H 1.084993 2.130484 3.387440 3.874976 3.406948 39 H 2.148796 1.084588 2.157230 3.409098 3.874893 40 H 3.874811 3.409073 2.157429 1.084714 2.148581 41 H 3.394698 3.874505 3.398621 2.148100 1.084260 42 H 8.319311 9.468422 9.582382 8.565338 7.280605 43 H 7.720404 8.970542 9.334210 8.526713 7.202949 31 32 33 34 35 31 C 0.000000 32 H 15.339292 0.000000 33 H 12.867563 4.163397 0.000000 34 H 12.014997 5.208645 3.829075 0.000000 35 H 13.310386 6.170664 7.348200 4.269501 0.000000 36 H 8.629863 6.803792 5.446273 4.513113 5.833304 37 H 6.605873 10.719228 7.253953 7.003818 10.086403 38 H 4.580332 12.511756 9.264020 8.900705 11.474084 39 H 2.671756 14.646164 11.606075 11.077063 13.178385 40 H 2.675387 13.319339 11.385203 10.301564 11.070020 41 H 4.599329 10.900692 8.955816 7.882429 8.946783 42 H 10.904578 4.580420 3.836971 4.517650 6.147125 43 H 10.708297 5.131351 2.772887 4.501091 7.251841 36 37 38 39 40 36 H 0.000000 37 H 5.547146 0.000000 38 H 6.614148 2.225362 0.000000 39 H 8.328713 4.671915 2.454226 0.000000 40 H 6.539479 6.330441 4.959636 4.303250 0.000000 41 H 4.108012 4.794536 4.299876 4.959087 2.482186 42 H 2.687665 7.099440 8.487702 10.399442 8.904797 43 H 3.322818 6.069685 7.676314 9.790249 9.061057 41 42 43 41 H 0.000000 42 H 6.543905 0.000000 43 H 6.693014 1.783108 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156995 0.0582882 0.0551578 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2079609635 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.001296 -0.001266 0.001273 Rot= 1.000000 0.000047 -0.000005 -0.000053 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 37467468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3240. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3025 2937. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3218. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2510 1764. Error on total polarization charges = 0.00577 SCF Done: E(RAPF) = -1753.53289252 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000031843 -0.000057731 0.000002315 2 9 0.000033733 0.000018021 0.000052645 3 9 -0.000034282 0.000044215 -0.000069462 4 8 -0.000138297 -0.000174749 0.000015420 5 1 0.000120171 0.000012935 -0.000067691 6 7 -0.000071043 -0.000157927 0.000012388 7 7 -0.000096690 0.000174663 0.000015921 8 7 0.000036111 0.000001424 -0.000090481 9 7 -0.000013027 0.000007289 -0.000110055 10 7 0.000002818 -0.000067482 0.000051424 11 6 0.000062025 -0.000056086 0.000258542 12 6 0.000033910 -0.000019921 -0.000171184 13 6 0.000020496 0.000006726 -0.000024955 14 6 0.000113450 0.000223003 -0.000070679 15 6 -0.000056365 -0.000154814 0.000004957 16 6 0.000017299 0.000030636 0.000017363 17 6 -0.000024067 -0.000138616 -0.000076758 18 6 0.000014451 0.000153222 0.000012937 19 6 0.000017676 -0.000080242 0.000011987 20 6 -0.000020203 0.000178201 0.000025308 21 6 -0.000017746 0.000020254 0.000042178 22 6 0.000008766 0.000072439 0.000057714 23 6 0.000027499 0.000020325 0.000065784 24 6 -0.000009539 -0.000089148 0.000004605 25 6 0.000002432 -0.000020803 0.000010162 26 6 -0.000006359 -0.000039777 0.000033775 27 6 0.000011579 -0.000054438 -0.000014261 28 6 -0.000003906 -0.000067933 0.000069685 29 6 0.000007424 0.000044906 -0.000036742 30 6 -0.000012427 0.000071531 0.000045110 31 6 0.000004475 0.000134916 -0.000129361 32 1 -0.000016182 -0.000012856 0.000044578 33 1 0.000011520 0.000022653 -0.000020826 34 1 -0.000001709 -0.000005318 0.000003369 35 1 -0.000003080 -0.000007605 0.000017377 36 1 0.000017983 -0.000034409 0.000013882 37 1 0.000005858 0.000020005 -0.000007037 38 1 -0.000007877 0.000025205 0.000008972 39 1 0.000005837 0.000001197 -0.000020340 40 1 0.000004628 -0.000011099 -0.000008498 41 1 -0.000006457 -0.000007409 0.000022871 42 1 0.000003305 -0.000044919 0.000019925 43 1 -0.000012347 0.000019515 -0.000022866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258542 RMS 0.000066727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193286 RMS 0.000047828 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= -6.28D-06 DEPred=-7.49D-06 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-02 DXNew= 1.6508D-01 4.2746D-02 Trust test= 8.38D-01 RLast= 1.42D-02 DXMaxT set to 9.82D-02 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00232 0.00894 0.00954 0.01136 0.01178 Eigenvalues --- 0.01315 0.01468 0.01551 0.01670 0.01692 Eigenvalues --- 0.01715 0.01784 0.01824 0.01984 0.02031 Eigenvalues --- 0.02065 0.02067 0.02082 0.02129 0.02137 Eigenvalues --- 0.02154 0.02172 0.02172 0.02191 0.02203 Eigenvalues --- 0.02206 0.02211 0.02252 0.02272 0.02315 Eigenvalues --- 0.02329 0.02454 0.02479 0.02509 0.02714 Eigenvalues --- 0.03210 0.04357 0.05488 0.06655 0.07208 Eigenvalues --- 0.07911 0.08224 0.09458 0.12679 0.13453 Eigenvalues --- 0.15632 0.15970 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16046 Eigenvalues --- 0.16402 0.17287 0.19519 0.22028 0.22201 Eigenvalues --- 0.22957 0.23161 0.23470 0.23629 0.23710 Eigenvalues --- 0.23752 0.23951 0.24685 0.24910 0.24956 Eigenvalues --- 0.24990 0.24999 0.25181 0.25416 0.25845 Eigenvalues --- 0.26583 0.27547 0.28043 0.32513 0.33676 Eigenvalues --- 0.34168 0.34390 0.34930 0.35113 0.35186 Eigenvalues --- 0.35325 0.35364 0.35431 0.35456 0.35521 Eigenvalues --- 0.35613 0.35788 0.35820 0.35873 0.36961 Eigenvalues --- 0.39582 0.41003 0.41596 0.42288 0.42409 Eigenvalues --- 0.43430 0.43918 0.44323 0.45372 0.45434 Eigenvalues --- 0.46489 0.46593 0.46648 0.47295 0.48052 Eigenvalues --- 0.48735 0.49581 0.51484 0.51592 0.52115 Eigenvalues --- 0.53412 0.53994 0.54346 0.55957 0.56802 Eigenvalues --- 0.59743 0.65072 1.26268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-2.05055447D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96863 0.05354 0.00509 -0.02725 Iteration 1 RMS(Cart)= 0.00089379 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35574 0.00006 -0.00000 0.00025 0.00025 3.35599 R2 3.20242 0.00003 -0.00000 0.00017 0.00017 3.20260 R3 2.53881 -0.00006 0.00001 -0.00017 -0.00017 2.53864 R4 2.57804 -0.00004 0.00005 -0.00013 -0.00008 2.57796 R5 1.82695 -0.00012 0.00004 -0.00008 -0.00004 1.82691 R6 2.66448 0.00017 -0.00002 0.00041 0.00040 2.66488 R7 2.56906 0.00005 -0.00001 0.00006 0.00004 2.56911 R8 2.49259 -0.00019 0.00001 -0.00022 -0.00021 2.49238 R9 2.55522 -0.00010 0.00001 -0.00003 -0.00003 2.55519 R10 2.49558 -0.00004 0.00001 -0.00006 -0.00006 2.49552 R11 2.54865 0.00008 0.00000 0.00014 0.00014 2.54878 R12 2.72234 -0.00005 -0.00000 -0.00013 -0.00014 2.72220 R13 2.53084 -0.00005 0.00002 -0.00013 -0.00011 2.53073 R14 2.53867 0.00006 -0.00003 0.00008 0.00006 2.53872 R15 2.19680 0.00002 -0.00000 0.00001 0.00000 2.19680 R16 2.04385 -0.00005 0.00001 -0.00007 -0.00006 2.04379 R17 2.04154 -0.00003 0.00001 -0.00004 -0.00003 2.04150 R18 2.92622 -0.00004 -0.00000 -0.00014 -0.00015 2.92607 R19 2.05653 -0.00004 0.00002 -0.00007 -0.00006 2.05648 R20 2.06610 -0.00003 0.00001 -0.00005 -0.00004 2.06606 R21 2.96662 0.00005 -0.00011 0.00011 0.00000 2.96663 R22 2.78939 0.00009 0.00004 0.00018 0.00022 2.78962 R23 2.64294 -0.00002 0.00001 -0.00003 -0.00002 2.64292 R24 2.63747 0.00019 -0.00006 0.00036 0.00030 2.63777 R25 2.62275 -0.00001 0.00000 0.00000 0.00001 2.62275 R26 2.04729 0.00001 0.00001 0.00004 0.00004 2.04733 R27 2.64288 0.00010 -0.00003 0.00020 0.00018 2.64306 R28 2.59861 -0.00004 0.00003 -0.00018 -0.00016 2.59845 R29 2.05761 -0.00001 0.00001 -0.00002 -0.00001 2.05760 R30 2.57918 -0.00005 0.00001 -0.00013 -0.00012 2.57906 R31 2.61862 0.00005 0.00000 0.00003 0.00003 2.61865 R32 2.05020 -0.00003 0.00001 -0.00007 -0.00006 2.05014 R33 2.64131 -0.00005 0.00002 -0.00013 -0.00011 2.64119 R34 2.04344 -0.00002 0.00001 -0.00004 -0.00003 2.04341 R35 2.78135 0.00003 -0.00001 0.00006 0.00006 2.78140 R36 2.64870 0.00002 -0.00001 0.00003 0.00002 2.64872 R37 2.64946 0.00006 -0.00001 0.00012 0.00011 2.64957 R38 2.61909 -0.00004 0.00001 -0.00010 -0.00009 2.61900 R39 2.05034 -0.00003 0.00001 -0.00003 -0.00002 2.05032 R40 2.64874 0.00004 -0.00001 0.00008 0.00007 2.64881 R41 2.04957 -0.00002 0.00001 -0.00002 -0.00001 2.04956 R42 2.64927 0.00002 -0.00001 0.00004 0.00004 2.64930 R43 2.70271 -0.00005 0.00001 -0.00010 -0.00009 2.70262 R44 2.61836 -0.00006 0.00001 -0.00011 -0.00010 2.61825 R45 2.04981 -0.00001 0.00001 -0.00001 0.00000 2.04981 R46 2.04895 -0.00002 0.00001 -0.00004 -0.00004 2.04892 A1 1.55385 0.00001 0.00001 -0.00007 -0.00005 1.55379 A2 1.89853 0.00003 -0.00004 -0.00000 -0.00004 1.89849 A3 1.78723 -0.00013 0.00003 -0.00022 -0.00019 1.78704 A4 1.78475 -0.00018 0.00004 -0.00034 -0.00031 1.78444 A5 1.91488 0.00009 -0.00002 0.00015 0.00013 1.91502 A6 2.10967 -0.00010 0.00002 -0.00026 -0.00025 2.10942 A7 2.25805 0.00000 0.00001 0.00010 0.00011 2.25815 A8 1.96003 0.00002 0.00002 -0.00000 0.00002 1.96005 A9 2.01188 0.00019 -0.00004 0.00037 0.00033 2.01221 A10 2.15061 -0.00009 0.00002 -0.00015 -0.00013 2.15048 A11 2.12067 -0.00011 0.00002 -0.00021 -0.00019 2.12047 A12 1.92602 0.00003 -0.00000 0.00003 0.00003 1.92605 A13 2.21523 -0.00002 -0.00001 -0.00005 -0.00006 2.21517 A14 2.14194 -0.00001 0.00001 0.00001 0.00003 2.14197 A15 1.96429 -0.00006 0.00001 -0.00021 -0.00019 1.96410 A16 1.87619 0.00003 -0.00003 0.00026 0.00023 1.87643 A17 1.90970 0.00001 0.00002 -0.00006 -0.00004 1.90967 A18 1.91844 0.00002 -0.00003 0.00017 0.00014 1.91859 A19 1.88155 0.00001 0.00000 -0.00009 -0.00009 1.88145 A20 1.91355 -0.00002 0.00003 -0.00008 -0.00005 1.91350 A21 1.83728 -0.00005 0.00005 -0.00042 -0.00036 1.83692 A22 1.94725 -0.00005 0.00002 -0.00039 -0.00037 1.94688 A23 1.95675 0.00004 0.00010 -0.00017 -0.00006 1.95669 A24 1.92909 0.00008 -0.00005 0.00051 0.00046 1.92955 A25 1.94691 0.00000 -0.00003 0.00035 0.00032 1.94723 A26 1.84865 -0.00002 -0.00010 0.00013 0.00003 1.84869 A27 2.09227 -0.00012 0.00010 -0.00035 -0.00025 2.09201 A28 2.12042 0.00016 -0.00010 0.00043 0.00033 2.12075 A29 2.06887 -0.00004 0.00000 -0.00007 -0.00007 2.06880 A30 2.08233 0.00004 -0.00004 0.00016 0.00012 2.08245 A31 2.13188 -0.00002 0.00004 -0.00006 -0.00002 2.13186 A32 2.06681 -0.00002 -0.00001 -0.00011 -0.00013 2.06668 A33 2.06817 -0.00001 0.00000 -0.00001 -0.00001 2.06816 A34 2.09021 0.00003 -0.00002 0.00008 0.00006 2.09027 A35 2.12299 -0.00002 0.00002 -0.00008 -0.00006 2.12293 A36 2.05083 -0.00001 0.00004 -0.00017 -0.00013 2.05070 A37 2.07691 0.00001 -0.00003 0.00009 0.00007 2.07698 A38 2.15310 0.00001 -0.00002 0.00007 0.00005 2.15315 A39 2.12845 0.00006 -0.00009 0.00040 0.00031 2.12876 A40 2.06660 0.00011 -0.00010 0.00040 0.00029 2.06689 A41 2.10780 -0.00008 0.00004 -0.00018 -0.00014 2.10766 A42 2.10789 -0.00003 0.00007 -0.00024 -0.00017 2.10771 A43 2.23230 0.00010 0.00006 0.00012 0.00018 2.23248 A44 2.04310 -0.00004 -0.00006 0.00003 -0.00003 2.04307 A45 2.00772 -0.00006 -0.00000 -0.00015 -0.00015 2.00758 A46 1.96467 -0.00003 -0.00003 0.00000 -0.00002 1.96465 A47 2.19006 0.00008 0.00004 0.00009 0.00013 2.19019 A48 2.12730 -0.00005 -0.00002 -0.00010 -0.00012 2.12718 A49 1.94598 -0.00001 -0.00001 -0.00001 -0.00001 1.94597 A50 2.10051 0.00001 0.00002 0.00005 0.00007 2.10058 A51 2.23664 -0.00000 -0.00001 -0.00005 -0.00006 2.23658 A52 2.00018 0.00000 -0.00001 0.00007 0.00007 2.00025 A53 2.09292 0.00001 0.00000 -0.00003 -0.00002 2.09289 A54 2.19002 -0.00001 0.00000 -0.00004 -0.00004 2.18998 A55 2.12450 -0.00002 0.00002 -0.00004 -0.00003 2.12448 A56 2.08103 0.00001 -0.00001 0.00004 0.00003 2.08106 A57 2.07766 0.00000 -0.00001 0.00000 -0.00001 2.07765 A58 2.10686 -0.00001 0.00000 0.00000 0.00001 2.10687 A59 2.10589 0.00001 -0.00001 0.00003 0.00002 2.10591 A60 2.07041 -0.00000 0.00001 -0.00003 -0.00002 2.07039 A61 2.09074 -0.00001 0.00001 -0.00001 -0.00000 2.09074 A62 2.10090 -0.00001 0.00001 -0.00004 -0.00003 2.10087 A63 2.09154 0.00002 -0.00002 0.00005 0.00003 2.09157 A64 2.09347 0.00002 -0.00002 0.00003 0.00001 2.09348 A65 2.09331 0.00003 0.00002 -0.00000 0.00001 2.09332 A66 2.09640 -0.00005 0.00000 -0.00002 -0.00002 2.09638 A67 2.09096 -0.00002 0.00001 -0.00002 -0.00000 2.09095 A68 2.09128 0.00002 -0.00002 0.00004 0.00002 2.09130 A69 2.10095 0.00000 0.00001 -0.00002 -0.00002 2.10093 A70 2.10668 0.00001 0.00000 0.00000 0.00000 2.10668 A71 2.07573 0.00001 -0.00001 0.00002 0.00000 2.07574 A72 2.10078 -0.00001 0.00001 -0.00002 -0.00001 2.10077 A73 3.14255 -0.00018 -0.00061 -0.00149 -0.00210 3.14045 A74 3.14118 0.00001 -0.00002 0.00059 0.00057 3.14175 D1 -0.00453 -0.00002 -0.00014 -0.00066 -0.00081 -0.00534 D2 3.08607 -0.00002 -0.00007 -0.00086 -0.00093 3.08514 D3 -0.00227 0.00002 0.00016 0.00064 0.00080 -0.00148 D4 3.12908 0.00001 0.00005 0.00020 0.00025 3.12933 D5 -2.90273 0.00002 0.00023 0.00190 0.00213 -2.90060 D6 -0.80973 0.00006 0.00021 0.00205 0.00226 -0.80747 D7 1.26058 0.00003 0.00017 0.00184 0.00201 1.26258 D8 0.00344 -0.00005 -0.00001 -0.00126 -0.00127 0.00217 D9 3.13719 0.00001 -0.00000 0.00015 0.00015 3.13734 D10 -0.00536 0.00002 0.00000 0.00061 0.00061 -0.00474 D11 3.13557 0.00002 -0.00003 0.00047 0.00044 3.13601 D12 -0.00328 -0.00003 -0.00002 -0.00086 -0.00088 -0.00417 D13 -3.11145 -0.00002 -0.00002 -0.00057 -0.00059 -3.11204 D14 -0.00013 0.00005 0.00002 0.00134 0.00135 0.00122 D15 -3.13402 -0.00000 0.00001 -0.00005 -0.00004 -3.13406 D16 0.00576 0.00000 0.00001 0.00015 0.00017 0.00592 D17 -3.13520 0.00001 0.00003 0.00029 0.00033 -3.13487 D18 3.11023 -0.00001 0.00001 -0.00018 -0.00017 3.11006 D19 -0.03073 -0.00000 0.00004 -0.00004 -0.00000 -0.03073 D20 1.78778 0.00001 -0.00005 0.00015 0.00010 1.78788 D21 -0.32713 -0.00000 0.00000 -0.00011 -0.00011 -0.32724 D22 -2.40403 -0.00001 -0.00002 -0.00014 -0.00017 -2.40419 D23 -1.31311 0.00001 -0.00005 0.00051 0.00046 -1.31265 D24 2.85517 0.00000 -0.00000 0.00024 0.00024 2.85542 D25 0.77827 0.00000 -0.00003 0.00022 0.00019 0.77847 D26 0.01034 0.00002 0.00008 0.00050 0.00059 0.01093 D27 -3.08235 0.00001 0.00001 0.00068 0.00069 -3.08165 D28 -0.01238 -0.00000 0.00004 -0.00001 0.00003 -0.01235 D29 3.14110 -0.00001 -0.00002 -0.00017 -0.00019 3.14091 D30 1.13589 -0.00003 -0.00013 0.00022 0.00009 1.13598 D31 -0.96909 0.00002 -0.00016 0.00066 0.00050 -0.96859 D32 -3.02102 -0.00001 0.00001 -0.00004 -0.00004 -3.02106 D33 -3.05670 -0.00001 -0.00018 0.00053 0.00035 -3.05635 D34 1.12150 0.00003 -0.00021 0.00098 0.00076 1.12227 D35 -0.93043 0.00000 -0.00004 0.00027 0.00023 -0.93020 D36 -0.97172 -0.00001 -0.00016 0.00048 0.00032 -0.97141 D37 -3.07670 0.00003 -0.00020 0.00092 0.00073 -3.07597 D38 1.15455 0.00000 -0.00002 0.00022 0.00019 1.15474 D39 -0.05357 0.00002 0.00031 -0.00096 -0.00064 -0.05421 D40 -3.13317 0.00002 0.00032 -0.00104 -0.00071 -3.13388 D41 1.98444 -0.00003 0.00036 -0.00139 -0.00103 1.98341 D42 -1.09516 -0.00003 0.00037 -0.00147 -0.00110 -1.09626 D43 -2.18733 0.00001 0.00024 -0.00060 -0.00037 -2.18769 D44 1.01626 0.00001 0.00024 -0.00068 -0.00044 1.01582 D45 0.11073 0.00000 0.00004 -0.00016 -0.00013 0.11060 D46 -3.01846 -0.00000 0.00011 -0.00047 -0.00035 -3.01882 D47 -1.94493 0.00005 -0.00008 0.00023 0.00016 -1.94477 D48 1.20907 0.00004 -0.00000 -0.00007 -0.00007 1.20900 D49 2.23841 -0.00004 0.00006 -0.00066 -0.00060 2.23781 D50 -0.89078 -0.00005 0.00014 -0.00096 -0.00082 -0.89161 D51 -3.10507 -0.00001 0.00004 -0.00016 -0.00012 -3.10519 D52 -0.03546 -0.00000 -0.00007 -0.00035 -0.00041 -0.03587 D53 -0.02365 0.00000 0.00003 -0.00007 -0.00004 -0.02369 D54 3.04596 0.00001 -0.00008 -0.00025 -0.00033 3.04563 D55 0.06094 0.00002 -0.00017 0.00071 0.00055 0.06149 D56 -3.12587 0.00000 -0.00001 0.00006 0.00005 -3.12582 D57 -3.01946 0.00002 -0.00016 0.00065 0.00048 -3.01898 D58 0.07691 0.00000 -0.00000 -0.00001 -0.00001 0.07690 D59 -3.13974 0.00001 0.00001 0.00015 0.00015 -3.13958 D60 -0.06311 -0.00000 -0.00001 -0.00002 -0.00002 -0.06314 D61 0.07115 0.00000 0.00011 0.00032 0.00043 0.07158 D62 -3.13541 -0.00001 0.00010 0.00015 0.00025 -3.13516 D63 -3.11193 -0.00001 -0.00005 -0.00000 -0.00005 -3.11198 D64 0.10067 -0.00000 -0.00002 0.00014 0.00012 0.10078 D65 0.09544 0.00001 -0.00004 0.00017 0.00013 0.09556 D66 -2.97516 0.00001 -0.00001 0.00031 0.00030 -2.97485 D67 -0.04150 -0.00000 0.00006 -0.00025 -0.00018 -0.04168 D68 3.02574 -0.00001 0.00004 -0.00040 -0.00036 3.02537 D69 3.05111 -0.00001 0.00012 -0.00048 -0.00037 3.05074 D70 -0.04419 0.00000 -0.00004 0.00017 0.00013 -0.04407 D71 0.07775 0.00001 0.00002 0.00018 0.00019 0.07795 D72 -3.11930 0.00001 0.00010 -0.00003 0.00007 -3.11924 D73 -3.07603 0.00001 -0.00006 0.00047 0.00042 -3.07561 D74 0.01010 0.00002 0.00002 0.00027 0.00029 0.01039 D75 0.00881 -0.00002 -0.00016 -0.00051 -0.00066 0.00815 D76 3.13775 -0.00001 -0.00008 -0.00034 -0.00043 3.13733 D77 -3.12155 -0.00000 -0.00003 -0.00003 -0.00006 -3.12161 D78 0.00739 0.00000 0.00004 0.00013 0.00017 0.00756 D79 -3.05237 -0.00001 0.00001 -0.00052 -0.00051 -3.05287 D80 0.08842 -0.00001 0.00000 -0.00047 -0.00047 0.08795 D81 0.10250 -0.00001 -0.00007 -0.00069 -0.00076 0.10174 D82 -3.03990 -0.00001 -0.00007 -0.00064 -0.00072 -3.04062 D83 -3.13852 -0.00000 -0.00000 0.00002 0.00002 -3.13850 D84 0.01121 -0.00000 0.00000 -0.00003 -0.00003 0.01118 D85 0.00388 -0.00000 0.00001 -0.00003 -0.00002 0.00386 D86 -3.12957 -0.00000 0.00001 -0.00008 -0.00007 -3.12964 D87 3.13883 0.00000 -0.00000 0.00000 0.00000 3.13883 D88 -0.00183 0.00000 0.00000 -0.00001 -0.00001 -0.00184 D89 -0.00355 0.00000 -0.00001 0.00005 0.00004 -0.00351 D90 3.13898 0.00000 -0.00001 0.00003 0.00003 3.13901 D91 -0.00145 -0.00000 -0.00000 0.00001 0.00001 -0.00144 D92 -3.14017 -0.00000 0.00000 -0.00002 -0.00002 -3.14019 D93 3.13217 0.00000 -0.00000 0.00006 0.00006 3.13222 D94 -0.00656 0.00000 -0.00000 0.00003 0.00003 -0.00653 D95 -0.00136 -0.00000 -0.00000 -0.00001 -0.00001 -0.00137 D96 -3.14155 -0.00000 0.00000 -0.00005 -0.00005 3.14158 D97 3.13738 0.00000 -0.00001 0.00002 0.00002 3.13740 D98 -0.00281 -0.00000 -0.00000 -0.00002 -0.00002 -0.00283 D99 0.00168 0.00000 0.00000 0.00003 0.00003 0.00170 D100 -3.14073 -0.00000 0.00000 -0.00001 -0.00000 -3.14074 D101 -3.14132 0.00000 -0.00000 0.00007 0.00007 -3.14125 D102 -0.00054 0.00000 -0.00000 0.00004 0.00003 -0.00050 D103 0.00081 -0.00000 0.00000 -0.00005 -0.00005 0.00076 D104 3.14145 -0.00000 0.00000 -0.00003 -0.00003 3.14141 D105 -3.13997 -0.00000 0.00000 -0.00001 -0.00001 -3.13998 D106 0.00067 -0.00000 0.00000 0.00000 0.00000 0.00067 Item Value Threshold Converged? Maximum Force 0.000193 0.000002 NO RMS Force 0.000048 0.000001 NO Maximum Displacement 0.004684 0.000006 NO RMS Displacement 0.000894 0.000004 NO Predicted change in Energy=-1.024803D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181865 5.343425 7.723169 2 9 0 -0.329185 7.428635 1.445075 3 9 0 2.956922 10.172591 4.813571 4 8 0 2.714316 5.929075 5.037017 5 1 0 1.763976 5.753763 5.009817 6 7 0 5.164542 6.080704 1.618654 7 7 0 4.922846 8.143114 2.521008 8 7 0 4.748662 7.187777 3.461910 9 7 0 1.881547 7.714489 8.753011 10 7 0 -0.098249 9.167914 15.950534 11 6 0 5.169652 7.428213 1.438458 12 6 0 4.892177 5.968135 2.904218 13 6 0 4.415898 7.538954 4.818766 14 6 0 2.916371 7.321102 5.137405 15 6 0 2.016648 8.109139 4.120552 16 6 0 1.204581 7.409791 3.221959 17 6 0 0.446793 8.116835 2.298857 18 6 0 0.416429 9.515132 2.291827 19 6 0 1.255569 10.172727 3.160243 20 6 0 2.057823 9.501887 4.037163 21 6 0 2.564970 7.838551 6.474541 22 6 0 2.202363 7.114895 7.599304 23 6 0 1.743217 5.491383 9.353458 24 6 0 1.633248 6.831554 9.734638 25 6 0 1.264815 7.310454 11.076753 26 6 0 1.100147 6.429257 12.154240 27 6 0 0.749312 6.902697 13.408642 28 6 0 0.558004 8.277205 13.605779 29 6 0 0.723508 9.167450 12.535480 30 6 0 1.073968 8.683747 11.285330 31 6 0 0.195912 8.769212 14.898912 32 1 0 5.366209 7.897539 0.484100 33 1 0 4.789307 5.052363 3.468014 34 1 0 1.194593 6.327403 3.176165 35 1 0 -0.307653 10.024267 1.657758 36 1 0 2.577507 8.915372 6.605980 37 1 0 1.575857 4.609571 9.956505 38 1 0 1.252116 5.362775 12.024986 39 1 0 0.624624 6.215967 14.238806 40 1 0 0.575734 10.230812 12.690500 41 1 0 1.204181 9.364042 10.451171 42 1 0 4.676621 8.586112 4.959323 43 1 0 4.997258 6.919971 5.507399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.075870 0.000000 3 F 5.690985 5.447436 0.000000 4 O 2.800339 4.941015 4.256314 0.000000 5 H 2.775840 4.460258 4.581230 0.966758 0.000000 6 N 6.834108 5.659336 5.641331 4.208540 4.813598 7 N 6.512581 5.408507 3.638610 4.013712 4.677781 8 N 5.305507 5.469019 3.734492 2.864238 3.655238 9 N 2.602443 7.640352 4.766328 4.205926 4.227265 10 N 9.354955 14.611187 11.592040 11.726272 11.611357 11 C 7.264351 5.498841 4.880489 4.607138 5.211239 12 C 5.564022 5.614693 5.006825 3.048514 3.776923 13 C 4.271628 5.823210 3.010761 2.352600 3.202515 14 C 3.337196 4.917163 2.870105 1.410193 1.949575 15 C 4.544812 3.622733 2.371123 2.465630 2.530303 16 C 5.048350 2.347362 3.638267 2.786800 2.500357 17 C 6.334464 1.343393 4.104956 4.174383 3.829932 18 C 7.072438 2.372003 3.639443 5.067164 4.832313 19 C 6.708239 3.603233 2.372360 4.864031 4.817327 20 C 5.558312 4.088411 1.364196 3.767715 3.883405 21 C 2.816290 5.817190 2.891400 2.394760 2.670833 22 C 1.775914 6.661959 4.204660 2.869421 2.958092 23 C 1.694741 8.401805 6.633051 4.445927 4.351608 24 C 2.561546 8.539585 6.093566 4.904163 4.847954 25 C 3.994585 9.763402 7.091015 6.362992 6.283324 26 C 4.688660 10.850252 8.446632 7.315093 7.206923 27 C 6.066971 12.023589 9.457325 8.654090 8.537555 28 C 6.771196 12.222516 9.308610 9.142596 9.039507 29 C 6.317302 11.275138 8.101008 8.406981 8.328952 30 C 5.007412 10.018721 6.902597 7.022847 6.960099 31 C 8.195811 13.530655 10.550202 10.567200 10.456862 32 H 8.310695 5.794899 5.452049 5.624628 6.168790 33 H 4.998981 5.994823 5.602222 2.745175 3.467239 34 H 4.755855 2.555638 4.535678 2.435363 2.003881 35 H 8.055879 2.604420 4.542973 6.109197 5.810779 36 H 3.763436 6.106897 2.222000 3.376141 3.633915 37 H 2.427669 9.166283 7.700928 5.219055 5.080776 38 H 4.401187 10.895082 8.834320 7.161734 7.044677 39 H 6.755728 12.886422 10.484729 9.440447 9.310532 40 H 7.151265 11.624572 8.229184 9.036275 8.969325 41 H 4.956130 9.338457 5.958891 6.587303 6.554069 42 H 4.937374 6.224771 2.344253 3.304016 4.063034 43 H 3.914277 6.718051 3.901782 2.532776 3.473002 6 7 8 9 10 6 N 0.000000 7 N 2.264110 0.000000 8 N 2.190014 1.352149 0.000000 9 N 8.021618 6.947740 6.040987 0.000000 10 N 15.576605 14.374067 13.541758 7.605023 0.000000 11 C 1.359513 1.320572 2.080721 8.024729 15.536335 12 C 1.318912 2.208693 1.348757 6.806029 14.330014 13 C 3.595508 2.429342 1.440526 4.683164 12.122182 14 C 4.355969 3.398115 2.486433 3.781299 11.376397 15 C 4.503696 3.317482 2.957468 4.651202 12.064090 16 C 4.474188 3.854166 3.559126 5.580650 12.915300 17 C 5.183210 4.481640 4.552133 6.623934 13.702924 18 C 5.898562 4.716222 5.055088 6.865551 13.672810 19 C 5.865255 4.239914 4.604631 6.141159 12.900931 20 C 5.215877 3.514733 3.595362 5.046294 12.111507 21 C 5.781647 4.613325 3.777296 2.381991 9.932491 22 C 6.753682 5.852124 4.858701 1.339207 8.902289 23 C 8.478204 7.988999 6.827942 2.306919 7.773628 24 C 8.882736 8.036051 7.012832 1.343435 6.862509 25 C 10.304163 9.342124 8.374847 2.437904 5.390904 26 C 11.297759 10.504737 9.457463 3.718974 4.832002 27 C 12.616407 11.725937 10.724436 4.859615 3.508673 28 C 13.028276 11.913941 11.029349 5.061400 2.592664 29 C 12.183098 10.907491 10.121790 4.214169 3.512532 30 C 10.814493 9.587466 8.771955 2.829185 4.834526 31 C 14.431930 13.264556 12.411023 6.459560 1.162498 32 H 2.151458 2.099016 3.122896 8.975035 16.452499 33 H 2.149051 3.235336 2.135810 6.593419 14.022813 34 H 4.271673 4.198322 3.667874 5.787670 13.150074 35 H 6.745231 5.625128 6.071817 7.776264 14.319938 36 H 6.292973 4.773258 4.193288 2.556604 9.723381 37 H 9.195795 8.886781 7.674216 3.344003 7.714241 38 H 11.140657 10.560784 9.427764 4.078304 5.631385 39 H 13.412583 12.629150 11.579879 5.824034 3.488058 40 H 12.683309 11.254975 10.575456 4.851892 3.494542 41 H 10.221454 8.843451 8.133218 2.462437 5.654891 42 H 4.204188 2.490432 2.050066 4.792101 11.997692 43 H 3.981794 3.228025 2.077870 4.568688 11.835393 11 12 13 14 15 11 C 0.000000 12 C 2.087408 0.000000 13 C 3.465096 2.521867 0.000000 14 C 4.332546 3.274364 1.548410 0.000000 15 C 4.195083 3.785768 2.563010 1.569871 0.000000 16 C 4.347759 3.972115 3.588738 2.570413 1.398574 17 C 4.849730 4.974416 4.736844 3.845693 2.404803 18 C 5.260855 5.743564 5.127032 4.377304 2.807445 19 C 5.081038 5.564985 4.435666 3.846972 2.399964 20 C 4.553775 4.669532 3.166153 2.589103 1.395849 21 C 5.684618 4.654198 2.501456 1.476201 2.432106 22 C 6.845363 5.531184 3.579239 2.571629 3.622806 23 C 8.839626 7.192770 5.647938 4.743339 5.857535 24 C 9.038183 7.617135 5.692921 4.797980 5.770371 25 C 10.399920 9.041565 7.010273 6.164706 7.042150 26 C 11.505945 10.007749 8.126180 7.302741 8.258457 27 C 12.771095 11.330475 9.361337 8.560640 9.451468 28 C 13.039624 11.774561 9.624965 8.842476 9.598199 29 C 12.080440 10.971537 8.708238 7.934051 8.579233 30 C 10.738337 9.601891 7.368548 6.561115 7.249336 31 C 14.412502 13.182323 10.996871 10.236452 10.950974 32 H 1.081527 3.131178 4.452079 5.290296 4.948547 33 H 3.147764 1.080318 2.854313 3.382593 4.178197 34 H 4.475768 3.724936 3.813503 2.792565 2.177665 35 H 6.065350 6.711490 6.203281 5.459796 3.890430 36 H 5.969434 5.267537 2.910041 2.193909 2.672438 37 H 9.665258 7.910652 6.560752 5.689736 6.819063 38 H 11.475526 9.838949 8.165469 7.351433 8.402804 39 H 13.637292 12.113890 10.240176 9.450340 10.387536 40 H 12.472654 11.514053 9.162814 8.425808 8.945487 41 H 10.035008 9.060353 6.735730 5.944855 6.504738 42 H 3.739023 3.335225 1.088242 2.174958 2.829575 43 H 4.104182 2.773731 1.093313 2.151254 3.495926 16 17 18 19 20 16 C 0.000000 17 C 1.387901 0.000000 18 C 2.432856 1.398645 0.000000 19 C 2.764095 2.371244 1.375039 0.000000 20 C 2.401966 2.745085 2.395944 1.364781 0.000000 21 C 3.551589 4.690464 4.992219 4.259986 2.994111 22 C 4.499297 5.672798 6.092619 5.472843 4.290392 23 C 6.447146 7.638135 8.235142 7.778733 6.666792 24 C 6.552335 7.638747 8.004853 7.384358 6.306517 25 C 7.855652 8.852732 9.096993 8.418064 7.415326 26 C 8.986545 10.020147 10.356509 9.743187 8.731846 27 C 10.209452 11.180025 11.424500 10.769357 9.812880 28 C 10.440027 11.308606 11.382355 10.639023 9.762567 29 C 9.490124 10.294115 10.254151 9.443979 8.608928 30 C 8.164433 9.026153 9.055753 8.262389 7.360248 31 C 11.799011 12.619427 12.631058 11.869670 11.044507 32 H 5.005289 5.248056 5.512241 5.406994 5.113081 33 H 4.297473 5.441998 6.357812 6.228977 5.251970 34 H 1.083403 2.128601 3.398413 3.845840 3.400563 35 H 3.401332 2.149069 1.088833 2.173285 3.395575 36 H 3.950101 4.871233 4.862292 3.898918 2.685683 37 H 7.302957 8.497955 9.173662 8.788655 7.694521 38 H 9.038021 10.140561 10.614840 10.085600 9.032538 39 H 11.096507 12.091621 12.395892 11.780857 10.813180 40 H 9.899842 10.605271 10.424490 9.554651 8.809550 41 H 7.488698 8.281871 8.198675 7.335819 6.472033 42 H 4.056750 5.018938 5.111540 4.178233 2.923546 43 H 4.455060 5.695081 6.169177 5.485416 4.179492 21 22 23 24 25 21 C 0.000000 22 C 1.385731 0.000000 23 C 3.804292 2.433858 0.000000 24 C 3.537001 2.227965 1.397659 0.000000 25 C 4.811407 3.606922 2.551006 1.471856 0.000000 26 C 6.032478 4.736288 3.022834 2.510082 1.401643 27 C 7.228705 5.992061 4.407286 3.779512 2.422750 28 C 7.421245 6.335032 5.219940 4.269870 2.798243 29 C 6.472398 5.546695 4.967750 3.758823 2.422671 30 C 5.106969 4.161894 3.790938 2.479528 1.402091 31 C 8.800488 7.748993 6.624982 5.700016 4.228408 32 H 6.613305 7.826147 9.878318 10.032137 11.374110 33 H 4.663660 5.292813 6.641525 7.238564 8.684119 34 H 3.878246 4.604335 6.257705 6.592432 7.961822 35 H 6.019196 7.075775 9.163892 8.899242 9.927482 36 H 1.084886 2.090250 4.468599 3.875877 4.928157 37 H 4.850641 3.496506 1.081326 2.233770 2.940488 38 H 6.217756 4.853819 2.719335 2.747412 2.166279 39 H 8.165876 6.883337 5.063882 4.656587 3.406806 40 H 6.951124 6.186691 5.912788 4.627139 3.406979 41 H 4.471292 3.766719 4.061160 2.666648 2.147615 42 H 2.704405 3.905884 6.122959 5.928256 7.119738 43 H 2.774018 3.496498 5.236584 5.403141 6.715751 26 27 28 29 30 26 C 0.000000 27 C 1.385913 0.000000 28 C 2.411596 1.401690 0.000000 29 C 2.790144 2.427382 1.401951 0.000000 30 C 2.416281 2.790339 2.411634 1.385520 0.000000 31 C 3.718368 2.451742 1.430166 2.454132 3.719713 32 H 12.511886 13.760422 13.980037 12.977022 11.649379 33 H 9.537099 10.888589 11.448922 10.755631 9.386220 34 H 8.979149 10.258305 10.629385 9.792067 8.445441 35 H 11.184012 12.204288 12.106064 10.960030 9.818147 36 H 6.256721 7.325938 7.313196 6.217703 4.920427 37 H 2.892680 4.225973 5.273022 5.305834 4.314693 38 H 1.084982 2.130416 3.387418 3.874995 3.407005 39 H 2.148728 1.084582 2.157282 3.409157 3.874902 40 H 3.874842 3.409136 2.157459 1.084715 2.148523 41 H 3.394736 3.874501 3.398575 2.148032 1.084241 42 H 8.319256 9.468296 9.582256 8.565233 7.280592 43 H 7.720672 8.970785 9.334496 8.527017 7.203305 31 32 33 34 35 31 C 0.000000 32 H 15.338794 0.000000 33 H 12.867777 4.163122 0.000000 34 H 12.015931 5.207199 3.825293 0.000000 35 H 13.310030 6.171965 7.346827 4.269556 0.000000 36 H 8.629374 6.803694 5.446258 4.513720 5.834269 37 H 6.605623 10.719326 7.254160 7.004949 10.086413 38 H 4.580266 12.511708 9.264440 8.901430 11.473527 39 H 2.671815 14.645895 11.606400 11.077875 13.177824 40 H 2.675373 13.318747 11.385288 10.302532 11.069979 41 H 4.599221 10.900257 8.955902 7.883336 8.946823 42 H 10.904390 4.580096 3.837197 4.517293 6.149114 43 H 10.708555 5.130818 2.773138 4.499560 7.252480 36 37 38 39 40 36 H 0.000000 37 H 5.547003 0.000000 38 H 6.613867 2.225026 0.000000 39 H 8.328300 4.671558 2.454115 0.000000 40 H 6.539027 6.330349 4.959656 4.303327 0.000000 41 H 4.107654 4.794562 4.299922 4.959077 2.482102 42 H 2.688154 7.099256 8.487682 10.399283 8.904685 43 H 3.323206 6.069471 7.676581 9.790456 9.061373 41 42 43 41 H 0.000000 42 H 6.543960 0.000000 43 H 6.693414 1.783037 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3157241 0.0582858 0.0551573 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.1679374840 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000489 -0.000236 0.000123 Rot= 1.000000 0.000002 -0.000003 -0.000025 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37467468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2850 91. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2607 1228. Error on total polarization charges = 0.00577 SCF Done: E(RAPF) = -1753.53289352 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017249 -0.000004296 0.000020317 2 9 0.000005028 -0.000006917 0.000008099 3 9 -0.000015968 -0.000027439 -0.000036531 4 8 -0.000120802 -0.000088337 0.000072462 5 1 0.000107141 0.000010317 -0.000028627 6 7 0.000077094 -0.000056422 -0.000007751 7 7 0.000080237 0.000041670 0.000024532 8 7 -0.000016480 -0.000003131 -0.000044339 9 7 0.000001650 0.000006592 -0.000052339 10 7 -0.000018286 0.000006108 0.000017277 11 6 -0.000114197 -0.000001751 0.000038805 12 6 -0.000020536 0.000003880 -0.000037438 13 6 -0.000028115 -0.000000484 0.000012837 14 6 0.000027749 0.000094269 -0.000015849 15 6 -0.000010642 -0.000029640 0.000031482 16 6 0.000002526 0.000025500 -0.000012537 17 6 -0.000004747 -0.000047877 -0.000036449 18 6 -0.000006973 0.000050967 -0.000002244 19 6 0.000003088 -0.000017036 0.000017211 20 6 0.000025209 0.000060203 0.000021151 21 6 0.000008834 -0.000035741 -0.000033251 22 6 -0.000014269 0.000016558 0.000012207 23 6 -0.000016404 0.000006990 -0.000015628 24 6 0.000008815 -0.000032481 0.000038656 25 6 -0.000000885 0.000008456 0.000003847 26 6 0.000004660 -0.000027757 -0.000007752 27 6 -0.000005603 -0.000013110 0.000033060 28 6 -0.000012696 -0.000004247 0.000000702 29 6 -0.000005398 0.000030327 -0.000000096 30 6 0.000009320 0.000004706 0.000000119 31 6 0.000038733 -0.000012704 -0.000028944 32 1 -0.000004084 -0.000006406 0.000015091 33 1 0.000004801 0.000021898 -0.000002927 34 1 -0.000011600 0.000013188 -0.000001759 35 1 -0.000004895 -0.000009427 0.000010535 36 1 0.000007082 -0.000001944 0.000000585 37 1 0.000004422 0.000006261 -0.000009876 38 1 -0.000006651 0.000018359 0.000006973 39 1 0.000002979 0.000004929 -0.000012487 40 1 0.000003656 -0.000012249 -0.000005396 41 1 -0.000003002 -0.000003231 0.000009623 42 1 0.000009544 -0.000009870 0.000001741 43 1 -0.000007581 0.000021322 -0.000005092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120802 RMS 0.000031006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106517 RMS 0.000016394 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -1.00D-06 DEPred=-1.02D-06 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 6.33D-03 DXNew= 1.6508D-01 1.8986D-02 Trust test= 9.77D-01 RLast= 6.33D-03 DXMaxT set to 9.82D-02 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00737 0.00904 0.01137 0.01179 Eigenvalues --- 0.01270 0.01468 0.01551 0.01666 0.01694 Eigenvalues --- 0.01749 0.01784 0.01823 0.01985 0.02032 Eigenvalues --- 0.02067 0.02067 0.02076 0.02129 0.02137 Eigenvalues --- 0.02165 0.02172 0.02172 0.02197 0.02203 Eigenvalues --- 0.02206 0.02235 0.02274 0.02283 0.02314 Eigenvalues --- 0.02326 0.02456 0.02497 0.02511 0.03168 Eigenvalues --- 0.03619 0.04450 0.05490 0.06869 0.07362 Eigenvalues --- 0.07853 0.08211 0.09476 0.12651 0.13455 Eigenvalues --- 0.15728 0.15974 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16008 0.16029 0.16037 Eigenvalues --- 0.16412 0.17355 0.19879 0.22032 0.22232 Eigenvalues --- 0.22966 0.23259 0.23445 0.23681 0.23690 Eigenvalues --- 0.23734 0.23989 0.24620 0.24900 0.24959 Eigenvalues --- 0.24998 0.25002 0.25185 0.25438 0.25851 Eigenvalues --- 0.26595 0.27724 0.28447 0.31721 0.33960 Eigenvalues --- 0.34337 0.34423 0.34947 0.35113 0.35303 Eigenvalues --- 0.35357 0.35373 0.35442 0.35507 0.35540 Eigenvalues --- 0.35788 0.35804 0.35882 0.36001 0.36957 Eigenvalues --- 0.39563 0.40876 0.41286 0.41596 0.42341 Eigenvalues --- 0.43549 0.43881 0.44378 0.45381 0.45450 Eigenvalues --- 0.46489 0.46593 0.46694 0.46991 0.48129 Eigenvalues --- 0.48715 0.49582 0.51519 0.52023 0.52277 Eigenvalues --- 0.53679 0.53800 0.54126 0.55628 0.56753 Eigenvalues --- 0.59709 0.64086 1.26282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-6.44410079D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45513 -0.17407 -0.09407 -0.18639 -0.00060 Iteration 1 RMS(Cart)= 0.00137491 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35599 0.00000 0.00018 -0.00003 0.00016 3.35615 R2 3.20260 -0.00001 0.00016 -0.00009 0.00007 3.20266 R3 2.53864 -0.00000 -0.00015 0.00004 -0.00011 2.53853 R4 2.57796 -0.00004 0.00009 -0.00013 -0.00005 2.57791 R5 1.82691 -0.00011 0.00015 -0.00030 -0.00015 1.82676 R6 2.66488 0.00008 0.00028 0.00013 0.00041 2.66529 R7 2.56911 0.00002 -0.00001 0.00006 0.00005 2.56916 R8 2.49238 -0.00002 -0.00009 -0.00005 -0.00014 2.49224 R9 2.55519 -0.00003 0.00009 -0.00011 -0.00003 2.55517 R10 2.49552 -0.00001 -0.00003 -0.00001 -0.00004 2.49548 R11 2.54878 0.00001 0.00009 0.00000 0.00009 2.54888 R12 2.72220 0.00001 -0.00013 0.00007 -0.00006 2.72214 R13 2.53073 -0.00001 -0.00006 -0.00001 -0.00006 2.53067 R14 2.53872 0.00004 -0.00007 0.00013 0.00006 2.53879 R15 2.19680 0.00002 -0.00001 0.00003 0.00001 2.19682 R16 2.04379 -0.00002 0.00002 -0.00008 -0.00006 2.04373 R17 2.04150 -0.00002 0.00003 -0.00008 -0.00006 2.04145 R18 2.92607 -0.00001 -0.00011 -0.00003 -0.00014 2.92593 R19 2.05648 -0.00001 0.00001 -0.00004 -0.00003 2.05645 R20 2.06606 -0.00002 0.00003 -0.00008 -0.00005 2.06601 R21 2.96663 0.00001 -0.00026 0.00014 -0.00012 2.96650 R22 2.78962 -0.00004 0.00021 -0.00014 0.00007 2.78969 R23 2.64292 0.00001 0.00002 0.00001 0.00003 2.64296 R24 2.63777 0.00002 0.00012 0.00003 0.00015 2.63792 R25 2.62275 -0.00000 0.00002 -0.00002 0.00001 2.62276 R26 2.04733 -0.00001 0.00006 -0.00006 0.00000 2.04734 R27 2.64306 0.00003 0.00007 0.00009 0.00016 2.64321 R28 2.59845 0.00001 -0.00010 0.00006 -0.00005 2.59840 R29 2.05760 -0.00001 0.00002 -0.00004 -0.00002 2.05758 R30 2.57906 -0.00001 -0.00007 0.00000 -0.00007 2.57899 R31 2.61865 0.00001 -0.00008 0.00008 0.00000 2.61866 R32 2.05014 -0.00000 -0.00002 0.00000 -0.00002 2.05012 R33 2.64119 -0.00001 -0.00004 -0.00002 -0.00006 2.64113 R34 2.04341 -0.00001 0.00001 -0.00004 -0.00004 2.04337 R35 2.78140 0.00001 0.00001 0.00005 0.00007 2.78147 R36 2.64872 0.00001 -0.00001 0.00004 0.00003 2.64875 R37 2.64957 0.00001 0.00007 -0.00000 0.00007 2.64964 R38 2.61900 0.00001 -0.00008 0.00004 -0.00004 2.61896 R39 2.05032 -0.00002 0.00004 -0.00009 -0.00005 2.05027 R40 2.64881 0.00000 0.00004 -0.00000 0.00004 2.64885 R41 2.04956 -0.00001 0.00003 -0.00006 -0.00003 2.04953 R42 2.64930 0.00001 0.00001 0.00002 0.00004 2.64934 R43 2.70262 -0.00002 -0.00004 -0.00005 -0.00008 2.70254 R44 2.61825 -0.00000 -0.00007 0.00001 -0.00007 2.61819 R45 2.04981 -0.00001 0.00004 -0.00006 -0.00002 2.04979 R46 2.04892 -0.00001 0.00000 -0.00004 -0.00004 2.04888 A1 1.55379 0.00001 -0.00011 0.00007 -0.00003 1.55376 A2 1.89849 0.00002 -0.00021 0.00025 0.00004 1.89853 A3 1.78704 -0.00005 0.00018 -0.00037 -0.00019 1.78685 A4 1.78444 -0.00004 0.00013 -0.00035 -0.00021 1.78423 A5 1.91502 0.00002 -0.00009 0.00016 0.00007 1.91508 A6 2.10942 -0.00002 -0.00007 -0.00012 -0.00018 2.10924 A7 2.25815 0.00001 0.00016 -0.00004 0.00012 2.25828 A8 1.96005 0.00001 -0.00005 0.00009 0.00004 1.96009 A9 2.01221 0.00005 -0.00016 0.00043 0.00027 2.01248 A10 2.15048 -0.00003 0.00009 -0.00021 -0.00012 2.15036 A11 2.12047 -0.00003 0.00007 -0.00023 -0.00015 2.12032 A12 1.92605 0.00002 -0.00005 0.00013 0.00007 1.92612 A13 2.21517 -0.00000 -0.00002 0.00001 -0.00002 2.21515 A14 2.14197 -0.00002 0.00008 -0.00013 -0.00006 2.14191 A15 1.96410 0.00001 -0.00012 0.00007 -0.00005 1.96405 A16 1.87643 -0.00001 0.00013 -0.00009 0.00004 1.87647 A17 1.90967 0.00000 0.00000 0.00008 0.00009 1.90975 A18 1.91859 0.00000 0.00005 0.00003 0.00008 1.91867 A19 1.88145 -0.00000 -0.00010 0.00005 -0.00005 1.88140 A20 1.91350 -0.00001 0.00005 -0.00016 -0.00011 1.91339 A21 1.83692 0.00001 -0.00012 0.00008 -0.00004 1.83688 A22 1.94688 0.00002 -0.00008 0.00020 0.00013 1.94701 A23 1.95669 -0.00002 -0.00027 0.00004 -0.00023 1.95646 A24 1.92955 -0.00001 0.00034 -0.00005 0.00028 1.92983 A25 1.94723 0.00001 0.00030 -0.00016 0.00014 1.94737 A26 1.84869 -0.00001 -0.00015 -0.00011 -0.00026 1.84843 A27 2.09201 0.00003 0.00006 0.00011 0.00018 2.09219 A28 2.12075 -0.00002 0.00001 -0.00006 -0.00005 2.12070 A29 2.06880 -0.00002 -0.00008 -0.00005 -0.00013 2.06868 A30 2.08245 0.00002 -0.00000 0.00012 0.00012 2.08257 A31 2.13186 -0.00000 0.00015 -0.00005 0.00010 2.13195 A32 2.06668 -0.00002 -0.00019 -0.00003 -0.00022 2.06646 A33 2.06816 -0.00001 0.00001 -0.00004 -0.00003 2.06813 A34 2.09027 0.00002 -0.00002 0.00011 0.00009 2.09036 A35 2.12293 -0.00002 0.00002 -0.00011 -0.00008 2.12284 A36 2.05070 -0.00001 -0.00001 -0.00004 -0.00004 2.05066 A37 2.07698 -0.00000 0.00002 -0.00004 -0.00002 2.07696 A38 2.15315 0.00001 -0.00001 0.00006 0.00005 2.15320 A39 2.12876 0.00001 0.00002 0.00006 0.00008 2.12884 A40 2.06689 -0.00001 -0.00002 -0.00000 -0.00002 2.06687 A41 2.10766 0.00001 -0.00005 0.00006 0.00000 2.10766 A42 2.10771 -0.00000 0.00006 -0.00005 0.00001 2.10772 A43 2.23248 0.00001 -0.00017 0.00030 0.00013 2.23261 A44 2.04307 -0.00000 0.00007 -0.00016 -0.00008 2.04298 A45 2.00758 -0.00000 0.00010 -0.00014 -0.00004 2.00753 A46 1.96465 -0.00000 0.00007 -0.00010 -0.00003 1.96462 A47 2.19019 -0.00000 -0.00007 0.00014 0.00007 2.19026 A48 2.12718 0.00001 -0.00001 -0.00003 -0.00004 2.12714 A49 1.94597 0.00001 -0.00000 0.00003 0.00003 1.94600 A50 2.10058 -0.00001 0.00010 -0.00008 0.00002 2.10060 A51 2.23658 0.00000 -0.00010 0.00005 -0.00005 2.23653 A52 2.00025 -0.00002 0.00009 -0.00010 -0.00002 2.00023 A53 2.09289 0.00001 -0.00006 0.00008 0.00003 2.09292 A54 2.18998 0.00000 -0.00003 0.00002 -0.00001 2.18997 A55 2.12448 -0.00000 0.00003 -0.00003 -0.00000 2.12447 A56 2.08106 0.00000 -0.00000 0.00002 0.00002 2.08108 A57 2.07765 0.00000 -0.00003 0.00001 -0.00001 2.07763 A58 2.10687 -0.00000 0.00002 -0.00000 0.00001 2.10688 A59 2.10591 0.00001 -0.00002 0.00005 0.00003 2.10594 A60 2.07039 -0.00001 -0.00000 -0.00005 -0.00005 2.07034 A61 2.09074 -0.00001 0.00004 -0.00006 -0.00002 2.09072 A62 2.10087 -0.00000 -0.00001 -0.00001 -0.00002 2.10085 A63 2.09157 0.00001 -0.00003 0.00007 0.00004 2.09161 A64 2.09348 0.00001 -0.00007 0.00009 0.00002 2.09350 A65 2.09332 -0.00001 0.00002 -0.00005 -0.00002 2.09330 A66 2.09638 -0.00000 0.00005 -0.00004 0.00000 2.09639 A67 2.09095 -0.00001 0.00005 -0.00006 -0.00001 2.09094 A68 2.09130 0.00001 -0.00005 0.00008 0.00003 2.09133 A69 2.10093 -0.00000 -0.00000 -0.00001 -0.00002 2.10092 A70 2.10668 0.00000 -0.00001 0.00002 0.00001 2.10669 A71 2.07574 0.00000 -0.00004 0.00004 0.00000 2.07574 A72 2.10077 -0.00001 0.00005 -0.00006 -0.00001 2.10076 A73 3.14045 0.00000 -0.00003 0.00012 0.00009 3.14054 A74 3.14175 -0.00003 0.00020 -0.00146 -0.00126 3.14049 D1 -0.00534 0.00001 0.00006 0.00011 0.00016 -0.00518 D2 3.08514 0.00001 -0.00015 0.00024 0.00009 3.08523 D3 -0.00148 -0.00001 -0.00002 -0.00021 -0.00023 -0.00171 D4 3.12933 -0.00000 -0.00004 0.00006 0.00002 3.12936 D5 -2.90060 0.00001 0.00163 0.00103 0.00266 -2.89794 D6 -0.80747 0.00002 0.00192 0.00113 0.00305 -0.80442 D7 1.26258 0.00002 0.00149 0.00116 0.00265 1.26523 D8 0.00217 0.00005 -0.00030 0.00166 0.00136 0.00353 D9 3.13734 -0.00000 -0.00003 0.00002 -0.00001 3.13732 D10 -0.00474 -0.00003 0.00017 -0.00089 -0.00072 -0.00547 D11 3.13601 -0.00001 -0.00000 -0.00031 -0.00031 3.13569 D12 -0.00417 0.00003 -0.00018 0.00102 0.00084 -0.00332 D13 -3.11204 0.00002 -0.00010 0.00076 0.00066 -3.11138 D14 0.00122 -0.00005 0.00030 -0.00169 -0.00139 -0.00016 D15 -3.13406 -0.00000 0.00003 -0.00007 -0.00004 -3.13410 D16 0.00592 -0.00000 0.00000 -0.00007 -0.00006 0.00586 D17 -3.13487 -0.00001 0.00017 -0.00062 -0.00045 -3.13533 D18 3.11006 0.00001 -0.00008 0.00022 0.00013 3.11020 D19 -0.03073 -0.00001 0.00008 -0.00033 -0.00026 -0.03099 D20 1.78788 0.00000 0.00009 0.00002 0.00012 1.78800 D21 -0.32724 -0.00000 0.00002 -0.00000 0.00002 -0.32722 D22 -2.40419 0.00001 -0.00011 0.00019 0.00008 -2.40412 D23 -1.31265 -0.00000 0.00019 -0.00029 -0.00010 -1.31275 D24 2.85542 -0.00001 0.00012 -0.00032 -0.00020 2.85522 D25 0.77847 0.00000 -0.00002 -0.00013 -0.00014 0.77833 D26 0.01093 -0.00000 -0.00008 0.00004 -0.00005 0.01088 D27 -3.08165 -0.00000 0.00011 -0.00010 0.00002 -3.08164 D28 -0.01235 -0.00000 0.00007 -0.00021 -0.00014 -0.01248 D29 3.14091 -0.00000 0.00003 -0.00010 -0.00006 3.14085 D30 1.13598 0.00002 0.00018 0.00040 0.00058 1.13656 D31 -0.96859 -0.00001 0.00016 0.00014 0.00030 -0.96829 D32 -3.02106 -0.00000 -0.00006 0.00041 0.00035 -3.02071 D33 -3.05635 0.00002 0.00030 0.00036 0.00066 -3.05569 D34 1.12227 -0.00001 0.00028 0.00010 0.00037 1.12264 D35 -0.93020 -0.00000 0.00006 0.00037 0.00043 -0.92977 D36 -0.97141 0.00001 0.00032 0.00022 0.00054 -0.97087 D37 -3.07597 -0.00002 0.00030 -0.00005 0.00026 -3.07572 D38 1.15474 -0.00001 0.00008 0.00023 0.00031 1.15505 D39 -0.05421 -0.00001 -0.00045 0.00023 -0.00022 -0.05444 D40 -3.13388 -0.00001 -0.00030 0.00013 -0.00017 -3.13405 D41 1.98341 0.00001 -0.00044 0.00042 -0.00002 1.98339 D42 -1.09626 0.00001 -0.00028 0.00032 0.00003 -1.09623 D43 -2.18769 0.00001 0.00002 0.00013 0.00015 -2.18754 D44 1.01582 0.00001 0.00017 0.00003 0.00020 1.01602 D45 0.11060 -0.00001 -0.00068 0.00003 -0.00065 0.10995 D46 -3.01882 -0.00001 -0.00055 0.00003 -0.00053 -3.01934 D47 -1.94477 -0.00000 -0.00055 0.00001 -0.00054 -1.94531 D48 1.20900 -0.00000 -0.00042 0.00001 -0.00042 1.20858 D49 2.23781 0.00000 -0.00103 0.00024 -0.00080 2.23701 D50 -0.89161 0.00000 -0.00090 0.00023 -0.00067 -0.89228 D51 -3.10519 -0.00000 0.00007 -0.00028 -0.00020 -3.10539 D52 -0.03587 0.00000 -0.00066 0.00030 -0.00037 -0.03624 D53 -0.02369 -0.00001 -0.00007 -0.00018 -0.00025 -0.02394 D54 3.04563 -0.00000 -0.00081 0.00040 -0.00041 3.04522 D55 0.06149 0.00001 -0.00003 0.00066 0.00062 0.06212 D56 -3.12582 0.00001 -0.00023 0.00065 0.00042 -3.12540 D57 -3.01898 0.00002 0.00011 0.00055 0.00066 -3.01831 D58 0.07690 0.00001 -0.00009 0.00054 0.00046 0.07736 D59 -3.13958 0.00000 -0.00003 0.00027 0.00024 -3.13935 D60 -0.06314 -0.00000 0.00018 -0.00038 -0.00020 -0.06333 D61 0.07158 -0.00000 0.00067 -0.00028 0.00038 0.07196 D62 -3.13516 -0.00001 0.00088 -0.00093 -0.00005 -3.13522 D63 -3.11198 -0.00000 0.00009 -0.00010 -0.00001 -3.11199 D64 0.10078 0.00000 0.00014 0.00001 0.00015 0.10093 D65 0.09556 0.00001 -0.00012 0.00056 0.00044 0.09601 D66 -2.97485 0.00001 -0.00008 0.00067 0.00060 -2.97426 D67 -0.04168 -0.00000 -0.00004 -0.00019 -0.00024 -0.04192 D68 3.02537 -0.00001 -0.00009 -0.00032 -0.00040 3.02497 D69 3.05074 -0.00001 -0.00006 -0.00037 -0.00043 3.05031 D70 -0.04407 -0.00001 0.00015 -0.00036 -0.00021 -0.04428 D71 0.07795 0.00001 0.00015 0.00026 0.00041 0.07836 D72 -3.11924 0.00000 -0.00007 0.00041 0.00034 -3.11890 D73 -3.07561 0.00000 0.00002 0.00027 0.00029 -3.07532 D74 0.01039 0.00000 -0.00020 0.00041 0.00022 0.01061 D75 0.00815 0.00001 -0.00003 0.00029 0.00026 0.00841 D76 3.13733 0.00001 0.00001 0.00017 0.00019 3.13751 D77 -3.12161 0.00000 -0.00001 -0.00001 -0.00002 -3.12163 D78 0.00756 -0.00000 0.00004 -0.00013 -0.00009 0.00747 D79 -3.05287 -0.00001 -0.00060 -0.00062 -0.00121 -3.05409 D80 0.08795 -0.00001 -0.00053 -0.00065 -0.00119 0.08676 D81 0.10174 -0.00001 -0.00064 -0.00049 -0.00113 0.10061 D82 -3.04062 -0.00001 -0.00058 -0.00053 -0.00111 -3.04172 D83 -3.13850 -0.00000 0.00004 -0.00004 -0.00000 -3.13851 D84 0.01118 -0.00000 0.00001 -0.00012 -0.00011 0.01107 D85 0.00386 -0.00000 -0.00003 -0.00000 -0.00003 0.00383 D86 -3.12964 -0.00000 -0.00005 -0.00008 -0.00013 -3.12978 D87 3.13883 0.00000 -0.00003 0.00003 0.00000 3.13883 D88 -0.00184 0.00000 -0.00006 0.00008 0.00002 -0.00182 D89 -0.00351 0.00000 0.00003 -0.00000 0.00003 -0.00348 D90 3.13901 0.00000 0.00000 0.00004 0.00004 3.13905 D91 -0.00144 -0.00000 0.00002 -0.00002 -0.00000 -0.00144 D92 -3.14019 -0.00000 -0.00000 -0.00002 -0.00002 -3.14021 D93 3.13222 0.00000 0.00004 0.00006 0.00010 3.13232 D94 -0.00653 0.00000 0.00002 0.00006 0.00008 -0.00645 D95 -0.00137 0.00000 -0.00001 0.00004 0.00003 -0.00133 D96 3.14158 0.00000 -0.00004 0.00008 0.00004 -3.14156 D97 3.13740 0.00000 0.00001 0.00004 0.00005 3.13745 D98 -0.00283 0.00000 -0.00002 0.00008 0.00006 -0.00277 D99 0.00170 -0.00000 0.00001 -0.00004 -0.00003 0.00167 D100 -3.14074 -0.00000 -0.00000 -0.00000 -0.00001 -3.14074 D101 -3.14125 -0.00000 0.00004 -0.00008 -0.00004 -3.14129 D102 -0.00050 -0.00000 0.00003 -0.00005 -0.00002 -0.00052 D103 0.00076 0.00000 -0.00002 0.00002 -0.00000 0.00076 D104 3.14141 -0.00000 0.00001 -0.00002 -0.00001 3.14140 D105 -3.13998 -0.00000 -0.00001 -0.00002 -0.00003 -3.14001 D106 0.00067 -0.00000 0.00002 -0.00006 -0.00004 0.00063 Item Value Threshold Converged? Maximum Force 0.000107 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.006392 0.000006 NO RMS Displacement 0.001375 0.000004 NO Predicted change in Energy=-3.208488D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182430 5.343021 7.723438 2 9 0 -0.330258 7.427998 1.446870 3 9 0 2.957706 10.172174 4.813235 4 8 0 2.715541 5.928458 5.037331 5 1 0 1.765356 5.753107 5.007910 6 7 0 5.164637 6.081673 1.617609 7 7 0 4.923033 8.143866 2.520972 8 7 0 4.749077 7.188043 3.461404 9 7 0 1.882010 7.714272 8.752874 10 7 0 -0.100017 9.168661 15.949632 11 6 0 5.168618 7.429285 1.437959 12 6 0 4.892578 5.968615 2.903119 13 6 0 4.416744 7.538755 4.818455 14 6 0 2.917384 7.320760 5.137408 15 6 0 2.017029 8.108589 4.121054 16 6 0 1.204660 7.409287 3.222670 17 6 0 0.446108 8.116272 2.300146 18 6 0 0.415125 9.514641 2.293696 19 6 0 1.254756 10.172196 3.161628 20 6 0 2.057881 9.501431 4.037748 21 6 0 2.566021 7.838124 6.474630 22 6 0 2.203055 7.114555 7.599334 23 6 0 1.743138 5.491276 9.353563 24 6 0 1.633370 6.831477 9.734584 25 6 0 1.264712 7.310577 11.076605 26 6 0 1.098293 6.429356 12.153826 27 6 0 0.747297 6.902952 13.408100 28 6 0 0.557584 8.277681 13.605399 29 6 0 0.724806 9.167962 12.535372 30 6 0 1.075407 8.684095 11.285364 31 6 0 0.195387 8.769841 14.898396 32 1 0 5.364656 7.899032 0.483738 33 1 0 4.790249 5.052650 3.466643 34 1 0 1.194995 6.326917 3.176358 35 1 0 -0.309845 10.023686 1.660583 36 1 0 2.578812 8.914926 6.606120 37 1 0 1.575514 4.609604 9.956704 38 1 0 1.248904 5.362722 12.024463 39 1 0 0.621241 6.216190 14.238011 40 1 0 0.578265 10.231467 12.690506 41 1 0 1.206925 9.364396 10.451440 42 1 0 4.677570 8.585824 4.959351 43 1 0 4.998245 6.919583 5.506751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.075030 0.000000 3 F 5.691315 5.447350 0.000000 4 O 2.800378 4.941348 4.256524 0.000000 5 H 2.777808 4.458460 4.581240 0.966677 0.000000 6 N 6.835226 5.660001 5.640458 4.209043 4.812194 7 N 6.513164 5.409550 3.637447 4.014115 4.676699 8 N 5.306291 5.469512 3.733831 2.864502 3.654219 9 N 2.602465 7.638964 4.766462 4.205849 4.229011 10 N 9.354964 14.608663 11.592068 11.726236 11.613222 11 C 7.264782 5.498883 4.878941 4.607119 5.209253 12 C 5.565226 5.615022 5.006214 3.048928 3.775726 13 C 4.272276 5.823562 3.010601 2.352670 3.202233 14 C 3.337538 4.917189 2.870066 1.410412 1.949737 15 C 4.544546 3.622737 2.371154 2.465857 2.529456 16 C 5.048010 2.347294 3.638216 2.787222 2.498878 17 C 6.333865 1.343334 4.104933 4.174810 3.828440 18 C 7.071626 2.372086 3.639388 5.067559 4.831069 19 C 6.707580 3.603233 2.372308 4.864306 4.816412 20 C 5.558076 4.088396 1.364171 3.767999 3.882875 21 C 2.816417 5.816787 2.891616 2.394788 2.672008 22 C 1.775996 6.660986 4.204864 2.869378 2.959832 23 C 1.694776 8.400337 6.633292 4.445960 4.353591 24 C 2.561578 8.538026 6.093751 4.904154 4.849924 25 C 3.994648 9.761635 7.091175 6.363017 6.285334 26 C 4.688690 10.847901 8.446916 7.315114 7.208773 27 C 6.066991 12.021141 9.457560 8.654098 8.539426 28 C 6.771250 12.220477 9.308697 9.142616 9.041516 29 C 6.317401 11.273664 8.100968 8.407023 8.331066 30 C 5.007554 10.017467 6.902600 7.022926 6.962266 31 C 8.195819 13.528503 10.550233 10.567177 10.458834 32 H 8.311018 5.794958 5.450242 5.624605 6.166692 33 H 5.000534 5.995111 5.601880 2.745636 3.466428 34 H 4.755946 2.555368 4.535694 2.435990 2.002286 35 H 8.054705 2.604551 4.542923 6.109523 5.809380 36 H 3.763513 6.106678 2.222312 3.376209 3.634982 37 H 2.427699 9.164747 7.701163 5.219125 5.082736 38 H 4.401213 10.892410 8.834741 7.161781 7.046357 39 H 6.755694 12.883599 10.485003 9.440413 9.312262 40 H 7.151364 11.623433 8.229013 9.036311 8.971465 41 H 4.956315 9.337818 5.958783 6.587425 6.556316 42 H 4.937780 6.225466 2.344310 3.304124 4.062959 43 H 3.915107 6.718189 3.901809 2.532474 3.472907 6 7 8 9 10 6 N 0.000000 7 N 2.264305 0.000000 8 N 2.190052 1.352136 0.000000 9 N 8.022034 6.947588 6.041245 0.000000 10 N 15.577322 14.373940 13.542245 7.605065 0.000000 11 C 1.359539 1.320551 2.080515 8.024399 15.536170 12 C 1.318839 2.208773 1.348807 6.806649 14.331008 13 C 3.595531 2.429180 1.440496 4.683518 12.122741 14 C 4.355970 3.397922 2.486303 3.781328 11.376451 15 C 4.503671 3.317584 2.957469 4.650535 12.063205 16 C 4.474393 3.854645 3.559330 5.579872 12.914068 17 C 5.183625 4.482454 4.552546 6.622772 13.700885 18 C 5.899171 4.717194 5.055664 6.863968 13.670029 19 C 5.865453 4.240380 4.604922 6.139778 12.898665 20 C 5.215721 3.514639 3.595339 5.045521 12.110337 21 C 5.781745 4.613068 3.777283 2.381933 9.932460 22 C 6.754173 5.852139 4.859022 1.339173 8.902301 23 C 8.479399 7.989510 6.828779 2.306908 7.773577 24 C 8.883543 8.036197 7.013384 1.343467 6.862498 25 C 10.304961 9.342191 8.375386 2.437981 5.390859 26 C 11.299023 10.505240 9.458437 3.719099 4.831964 27 C 12.617570 11.726304 10.725310 4.859727 3.508670 28 C 13.028987 11.913840 11.029803 5.061476 2.592626 29 C 12.183383 10.906975 10.121844 4.214217 3.512479 30 C 10.814800 9.587004 8.772022 2.829253 4.834441 31 C 14.432567 13.264355 12.411404 6.459595 1.162506 32 H 2.151386 2.098880 3.122649 8.974495 16.452006 33 H 2.148949 3.235358 2.135797 6.594416 14.024310 34 H 4.271756 4.198703 3.668008 5.787424 13.149491 35 H 6.746203 5.626456 6.072603 7.774201 14.316145 36 H 6.292779 4.772667 4.193020 2.556492 9.723257 37 H 9.197244 8.887463 7.675205 3.343967 7.714117 38 H 11.142373 10.561740 9.429157 4.078470 5.631315 39 H 13.413989 12.629741 11.580967 5.824133 3.488115 40 H 12.683242 11.254088 10.575179 4.851903 3.494500 41 H 10.221366 8.842594 8.132893 2.462473 5.654780 42 H 4.204193 2.490235 2.050060 4.792241 11.997972 43 H 3.981860 3.227910 2.077884 4.569438 11.836570 11 12 13 14 15 11 C 0.000000 12 C 2.087210 0.000000 13 C 3.464830 2.521957 0.000000 14 C 4.331946 3.274406 1.548333 0.000000 15 C 4.194396 3.785714 2.563144 1.569805 0.000000 16 C 4.347247 3.972202 3.588979 2.570502 1.398592 17 C 4.849477 4.974646 4.737231 3.845790 2.404903 18 C 5.260864 5.743978 5.127523 4.377341 2.807547 19 C 5.080641 5.565130 4.436018 3.846912 2.400007 20 C 4.552952 4.669440 3.166360 2.589078 1.395929 21 C 5.684075 4.654419 2.501542 1.476239 2.431844 22 C 6.845156 5.531830 3.579617 2.571743 3.622312 23 C 8.840055 7.194098 5.648677 4.743609 5.857004 24 C 9.038215 7.618129 5.693483 4.798137 5.769743 25 C 10.399906 9.042573 7.010835 6.164858 7.041484 26 C 11.506398 10.009219 8.127150 7.303000 8.257683 27 C 12.771428 11.331856 9.362217 8.560852 9.450662 28 C 13.039479 11.775515 9.625462 8.842580 9.597468 29 C 12.079860 10.972075 8.708360 7.934067 8.578628 30 C 10.737798 9.602430 7.368667 6.561168 7.248807 31 C 14.412268 13.183214 10.997301 10.236502 10.950194 32 H 1.081495 3.130938 4.451753 5.289630 4.947786 33 H 3.147557 1.080288 2.854404 3.382810 4.178249 34 H 4.475145 3.724937 3.813751 2.792860 2.177739 35 H 6.065808 6.712130 6.203843 5.459773 3.890482 36 H 5.968594 5.267493 2.909913 2.193881 2.672328 37 H 9.665920 7.912198 6.561564 5.690043 6.818552 38 H 11.476450 9.840853 8.166817 7.351821 8.402005 39 H 13.637873 12.115502 10.241244 9.450572 10.386637 40 H 12.471702 11.514258 9.162631 8.425733 8.944952 41 H 10.034067 9.060491 6.735460 5.944834 6.504392 42 H 3.738837 3.335280 1.088225 2.174936 2.830013 43 H 4.104131 2.773879 1.093284 2.151126 3.495932 16 17 18 19 20 16 C 0.000000 17 C 1.387905 0.000000 18 C 2.432874 1.398727 0.000000 19 C 2.764038 2.371263 1.375014 0.000000 20 C 2.401958 2.745130 2.395942 1.364743 0.000000 21 C 3.551401 4.690172 4.991721 4.259495 2.993859 22 C 4.498761 5.672010 6.091544 5.471899 4.289889 23 C 6.446439 7.636988 8.233640 7.777506 6.666206 24 C 6.551541 7.637484 8.003144 7.382920 6.305776 25 C 7.854785 8.851299 9.095009 8.416402 7.414477 26 C 8.985384 10.018285 10.354124 9.741302 8.730932 27 C 10.208259 11.178082 11.421964 10.767343 9.811892 28 C 10.439056 11.306955 11.380026 10.637086 9.761578 29 C 9.489448 10.292889 10.252220 9.442267 8.608014 30 C 8.163876 9.025108 9.054053 8.260854 7.359432 31 C 11.797979 12.617682 12.628598 11.867628 11.043450 32 H 5.004714 5.247728 5.512168 5.406445 5.112086 33 H 4.297640 5.442248 6.358214 6.229166 5.252014 34 H 1.083404 2.128467 3.398364 3.845772 3.400603 35 H 3.401312 2.149123 1.088824 2.173284 3.395554 36 H 3.950061 4.871108 4.861914 3.898510 2.685497 37 H 7.302258 8.496773 9.172109 8.787399 7.693938 38 H 9.036701 10.138485 10.612326 10.083697 9.031666 39 H 11.095116 12.089401 12.393101 11.778693 10.812129 40 H 9.899343 10.604296 10.422769 9.553045 8.808657 41 H 7.488496 8.281319 8.197457 7.334588 6.471348 42 H 4.057265 5.019674 5.112422 4.179000 2.924117 43 H 4.455123 5.695291 6.169525 5.485691 4.179671 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 3.804351 2.433902 0.000000 24 C 3.537015 2.227996 1.397628 0.000000 25 C 4.811432 3.606982 2.551003 1.471891 0.000000 26 C 6.032588 4.736390 3.022795 2.510127 1.401660 27 C 7.228784 5.992143 4.407244 3.779544 2.422756 28 C 7.421247 6.335081 5.219933 4.269898 2.798236 29 C 6.472336 5.546726 4.967789 3.758864 2.422680 30 C 5.106933 4.161954 3.791017 2.479603 1.402130 31 C 8.800445 7.749000 6.624929 5.700000 4.228356 32 H 6.612628 7.825780 9.878587 10.031965 11.373858 33 H 4.664123 5.293785 6.643276 7.239973 8.685572 34 H 3.878409 4.604267 6.257525 6.592199 7.961554 35 H 6.018499 7.074353 9.161846 8.896953 9.924800 36 H 1.084877 2.090216 4.468576 3.875811 4.928085 37 H 4.850699 3.496538 1.081306 2.233698 2.940414 38 H 6.217963 4.853977 2.719283 2.747472 2.166293 39 H 8.165962 6.883403 5.063792 4.656591 3.406792 40 H 6.950998 6.186688 5.912827 4.627164 3.406976 41 H 4.471204 3.766771 4.061270 2.666723 2.147637 42 H 2.704398 3.906068 6.123416 5.928553 7.120018 43 H 2.774206 3.497143 5.237723 5.404139 6.716801 26 27 28 29 30 26 C 0.000000 27 C 1.385891 0.000000 28 C 2.411584 1.401713 0.000000 29 C 2.790167 2.427433 1.401971 0.000000 30 C 2.416319 2.790365 2.411613 1.385485 0.000000 31 C 3.718302 2.451706 1.430122 2.454112 3.719648 32 H 12.512105 13.760499 13.979604 12.976143 11.648567 33 H 9.539026 10.890439 11.450356 10.756648 9.387217 34 H 8.978573 10.257719 10.629049 9.792025 8.445506 35 H 11.180796 12.200848 12.102875 10.957362 9.815795 36 H 6.256759 7.325942 7.313094 6.217507 4.920247 37 H 2.892505 4.225817 5.272945 5.305833 4.314733 38 H 1.084955 2.130345 3.387369 3.874992 3.407035 39 H 2.148685 1.084567 2.157313 3.409203 3.874913 40 H 3.874855 3.409182 2.157483 1.084704 2.148472 41 H 3.394758 3.874507 3.398537 2.147975 1.084222 42 H 8.319979 9.468922 9.582452 8.565006 7.280363 43 H 7.722277 8.972299 9.335524 8.527544 7.203786 31 32 33 34 35 31 C 0.000000 32 H 15.338253 0.000000 33 H 12.869158 4.162878 0.000000 34 H 12.015543 5.206517 3.825425 0.000000 35 H 13.306655 6.172445 7.347381 4.269452 0.000000 36 H 8.629229 6.802686 5.446463 4.513980 5.833697 37 H 6.605501 10.719842 7.256149 7.004788 10.084269 38 H 4.580158 12.512419 9.266799 8.900649 11.470148 39 H 2.671815 14.646228 11.608481 11.077077 13.174052 40 H 2.675392 13.317469 11.385983 10.302664 11.067570 41 H 4.599144 10.899041 8.956492 7.883732 8.945077 42 H 10.904515 4.579834 3.837211 4.517749 6.150091 43 H 10.709523 5.130715 2.773219 4.499633 7.252881 36 37 38 39 40 36 H 0.000000 37 H 5.546965 0.000000 38 H 6.614020 2.224745 0.000000 39 H 8.328327 4.671333 2.454010 0.000000 40 H 6.538747 6.330365 4.959642 4.303379 0.000000 41 H 4.107381 4.794650 4.299949 4.959068 2.482024 42 H 2.687926 7.099762 8.488814 10.400121 8.904112 43 H 3.323201 6.070681 7.678669 9.792233 9.061519 41 42 43 41 H 0.000000 42 H 6.543286 0.000000 43 H 6.693367 1.782929 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156774 0.0582896 0.0551626 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.1686606698 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.001537 -0.000958 0.000663 Rot= 1.000000 0.000019 0.000000 -0.000052 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37446267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2865. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3350 2673. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2733 2501. Error on total polarization charges = 0.00577 SCF Done: E(RAPF) = -1753.53289370 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010793 0.000032733 0.000009892 2 9 -0.000007552 -0.000017795 -0.000025722 3 9 -0.000019336 -0.000026374 -0.000018342 4 8 -0.000028410 0.000036479 0.000041030 5 1 0.000036165 0.000003832 0.000002668 6 7 -0.000076717 0.000028578 -0.000056229 7 7 -0.000084699 -0.000057600 -0.000033797 8 7 0.000036505 -0.000021522 0.000010324 9 7 0.000005299 0.000008617 -0.000006165 10 7 0.000029317 0.000002502 0.000016819 11 6 0.000126745 0.000045248 -0.000048382 12 6 0.000005855 0.000021079 0.000086109 13 6 -0.000025306 -0.000014500 0.000031108 14 6 -0.000018147 -0.000031611 0.000026159 15 6 0.000006603 0.000012945 0.000010313 16 6 0.000003972 0.000016265 -0.000014232 17 6 0.000003753 0.000020731 0.000020497 18 6 -0.000001536 -0.000016980 -0.000006568 19 6 -0.000010345 0.000014702 0.000007024 20 6 0.000038913 -0.000002132 0.000018560 21 6 0.000014111 -0.000040448 -0.000056618 22 6 -0.000005236 -0.000030408 0.000009601 23 6 0.000016484 0.000002886 -0.000044801 24 6 -0.000016578 0.000005390 0.000037945 25 6 -0.000001727 0.000022287 -0.000003826 26 6 0.000004865 -0.000010101 -0.000032908 27 6 -0.000004835 0.000023614 0.000032570 28 6 0.000033574 -0.000021135 -0.000013121 29 6 -0.000006293 0.000016767 0.000030860 30 6 0.000014739 -0.000042595 -0.000023115 31 6 -0.000058416 0.000002386 -0.000012553 32 1 -0.000000171 0.000001542 -0.000013111 33 1 0.000000235 0.000004308 0.000013891 34 1 -0.000013507 0.000004386 0.000006388 35 1 -0.000006384 -0.000004724 0.000004282 36 1 0.000001259 0.000009307 0.000003362 37 1 0.000005928 -0.000008600 -0.000005198 38 1 -0.000003044 0.000001720 0.000000415 39 1 0.000001978 0.000002348 -0.000001426 40 1 0.000002493 -0.000005564 0.000000264 41 1 -0.000000859 0.000002912 -0.000002822 42 1 0.000008050 0.000003467 -0.000007678 43 1 0.000003048 0.000005058 0.000006530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126745 RMS 0.000026974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084872 RMS 0.000017468 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= -1.78D-07 DEPred=-3.21D-07 R= 5.55D-01 Trust test= 5.55D-01 RLast= 6.73D-03 DXMaxT set to 9.82D-02 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00430 0.00914 0.01137 0.01180 Eigenvalues --- 0.01294 0.01468 0.01552 0.01691 0.01738 Eigenvalues --- 0.01784 0.01810 0.01873 0.01986 0.02033 Eigenvalues --- 0.02051 0.02067 0.02068 0.02129 0.02137 Eigenvalues --- 0.02171 0.02172 0.02174 0.02200 0.02203 Eigenvalues --- 0.02206 0.02256 0.02272 0.02298 0.02315 Eigenvalues --- 0.02328 0.02465 0.02497 0.02510 0.03140 Eigenvalues --- 0.04412 0.05327 0.05586 0.06756 0.07339 Eigenvalues --- 0.07813 0.08211 0.09483 0.12576 0.13366 Eigenvalues --- 0.15746 0.15965 0.15987 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16014 0.16058 Eigenvalues --- 0.16402 0.17278 0.19896 0.22038 0.22239 Eigenvalues --- 0.22960 0.23222 0.23417 0.23662 0.23695 Eigenvalues --- 0.23753 0.23961 0.24784 0.24920 0.24942 Eigenvalues --- 0.24997 0.25007 0.25312 0.25440 0.25854 Eigenvalues --- 0.26689 0.27721 0.28537 0.32864 0.34122 Eigenvalues --- 0.34316 0.34461 0.34943 0.35099 0.35283 Eigenvalues --- 0.35350 0.35365 0.35436 0.35507 0.35544 Eigenvalues --- 0.35777 0.35806 0.35881 0.36131 0.38153 Eigenvalues --- 0.40240 0.41048 0.41584 0.42041 0.42380 Eigenvalues --- 0.43615 0.43911 0.44358 0.45377 0.45709 Eigenvalues --- 0.46423 0.46593 0.46685 0.46892 0.48327 Eigenvalues --- 0.49125 0.49563 0.51504 0.52087 0.52704 Eigenvalues --- 0.53365 0.53883 0.54425 0.55838 0.57097 Eigenvalues --- 0.59966 0.67679 1.26265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-4.26018628D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86736 0.52935 -0.22946 -0.06524 -0.09027 RFO-DIIS coefs: -0.01174 Iteration 1 RMS(Cart)= 0.00093488 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35615 -0.00004 0.00012 -0.00017 -0.00005 3.35610 R2 3.20266 -0.00003 0.00011 -0.00016 -0.00006 3.20260 R3 2.53853 0.00003 -0.00009 0.00011 0.00001 2.53855 R4 2.57791 -0.00004 0.00006 -0.00004 0.00002 2.57793 R5 1.82676 -0.00004 0.00011 -0.00017 -0.00006 1.82669 R6 2.66529 -0.00004 0.00015 -0.00013 0.00003 2.66532 R7 2.56916 0.00000 -0.00001 0.00002 0.00001 2.56917 R8 2.49224 0.00008 -0.00006 0.00010 0.00004 2.49228 R9 2.55517 0.00003 0.00005 -0.00003 0.00002 2.55519 R10 2.49548 0.00001 -0.00002 0.00002 0.00000 2.49548 R11 2.54888 -0.00005 0.00006 -0.00009 -0.00003 2.54885 R12 2.72214 0.00003 -0.00009 0.00011 0.00003 2.72217 R13 2.53067 0.00000 -0.00003 0.00004 0.00001 2.53068 R14 2.53879 0.00001 -0.00004 0.00004 -0.00000 2.53878 R15 2.19682 0.00001 -0.00001 0.00001 0.00001 2.19682 R16 2.04373 0.00001 0.00001 -0.00001 0.00000 2.04373 R17 2.04145 0.00000 0.00002 -0.00003 -0.00001 2.04144 R18 2.92593 0.00000 -0.00007 0.00004 -0.00003 2.92590 R19 2.05645 0.00000 0.00000 -0.00001 -0.00000 2.05645 R20 2.06601 0.00000 0.00002 -0.00003 -0.00001 2.06600 R21 2.96650 -0.00000 -0.00016 0.00008 -0.00008 2.96643 R22 2.78969 -0.00007 0.00015 -0.00020 -0.00005 2.78964 R23 2.64296 0.00000 0.00001 0.00001 0.00002 2.64297 R24 2.63792 -0.00002 0.00008 -0.00007 0.00000 2.63792 R25 2.62276 -0.00001 0.00001 -0.00002 -0.00001 2.62275 R26 2.04734 -0.00000 0.00004 -0.00005 -0.00000 2.04733 R27 2.64321 -0.00001 0.00004 -0.00003 0.00001 2.64322 R28 2.59840 0.00001 -0.00007 0.00011 0.00004 2.59844 R29 2.05758 -0.00000 0.00001 -0.00001 -0.00000 2.05758 R30 2.57899 0.00002 -0.00005 0.00006 0.00001 2.57900 R31 2.61866 -0.00001 -0.00004 0.00001 -0.00003 2.61863 R32 2.05012 0.00001 -0.00001 0.00002 0.00001 2.05013 R33 2.64113 0.00002 -0.00003 0.00006 0.00003 2.64116 R34 2.04337 0.00000 0.00001 -0.00001 -0.00000 2.04337 R35 2.78147 -0.00001 0.00001 -0.00001 -0.00000 2.78147 R36 2.64875 -0.00000 -0.00001 0.00001 0.00000 2.64875 R37 2.64964 -0.00003 0.00004 -0.00006 -0.00001 2.64963 R38 2.61896 0.00003 -0.00005 0.00007 0.00002 2.61898 R39 2.05027 -0.00000 0.00003 -0.00004 -0.00001 2.05025 R40 2.64885 -0.00002 0.00003 -0.00004 -0.00001 2.64884 R41 2.04953 -0.00000 0.00002 -0.00003 -0.00001 2.04952 R42 2.64934 -0.00001 0.00001 -0.00001 0.00000 2.64934 R43 2.70254 0.00001 -0.00002 0.00002 -0.00000 2.70254 R44 2.61819 0.00003 -0.00004 0.00005 0.00001 2.61820 R45 2.04979 -0.00001 0.00003 -0.00004 -0.00001 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55376 0.00000 -0.00006 0.00005 -0.00001 1.55375 A2 1.89853 0.00000 -0.00014 0.00017 0.00003 1.89856 A3 1.78685 0.00003 0.00010 -0.00006 0.00004 1.78689 A4 1.78423 0.00006 0.00006 0.00002 0.00007 1.78430 A5 1.91508 -0.00002 -0.00004 0.00000 -0.00004 1.91504 A6 2.10924 0.00003 -0.00005 0.00008 0.00004 2.10928 A7 2.25828 -0.00001 0.00009 -0.00009 0.00000 2.25828 A8 1.96009 -0.00001 -0.00002 0.00000 -0.00001 1.96008 A9 2.01248 -0.00006 -0.00008 0.00000 -0.00008 2.01240 A10 2.15036 0.00003 0.00005 -0.00001 0.00003 2.15039 A11 2.12032 0.00004 0.00003 0.00001 0.00005 2.12037 A12 1.92612 -0.00000 -0.00003 0.00004 0.00001 1.92613 A13 2.21515 0.00002 -0.00002 0.00006 0.00004 2.21519 A14 2.14191 -0.00001 0.00006 -0.00010 -0.00005 2.14186 A15 1.96405 0.00001 -0.00009 0.00009 -0.00000 1.96405 A16 1.87647 -0.00001 0.00009 -0.00014 -0.00005 1.87642 A17 1.90975 0.00000 -0.00001 0.00006 0.00005 1.90980 A18 1.91867 0.00000 0.00003 -0.00001 0.00002 1.91869 A19 1.88140 -0.00000 -0.00006 0.00007 0.00001 1.88141 A20 1.91339 -0.00000 0.00004 -0.00007 -0.00003 1.91336 A21 1.83688 0.00001 -0.00010 0.00015 0.00005 1.83693 A22 1.94701 0.00002 -0.00011 0.00026 0.00015 1.94716 A23 1.95646 -0.00003 -0.00009 -0.00009 -0.00018 1.95628 A24 1.92983 -0.00002 0.00020 -0.00012 0.00008 1.92991 A25 1.94737 0.00001 0.00019 -0.00015 0.00004 1.94741 A26 1.84843 0.00000 -0.00007 -0.00005 -0.00012 1.84830 A27 2.09219 0.00002 0.00000 0.00012 0.00012 2.09231 A28 2.12070 -0.00002 0.00003 -0.00008 -0.00005 2.12065 A29 2.06868 -0.00000 -0.00004 -0.00003 -0.00007 2.06861 A30 2.08257 0.00001 -0.00001 0.00002 0.00002 2.08259 A31 2.13195 -0.00000 0.00008 -0.00001 0.00006 2.13202 A32 2.06646 -0.00001 -0.00010 0.00002 -0.00008 2.06638 A33 2.06813 -0.00000 0.00001 -0.00003 -0.00001 2.06811 A34 2.09036 0.00001 -0.00002 0.00004 0.00002 2.09038 A35 2.12284 -0.00000 0.00002 -0.00003 -0.00001 2.12283 A36 2.05066 0.00000 -0.00001 0.00005 0.00005 2.05071 A37 2.07696 -0.00001 0.00002 -0.00007 -0.00005 2.07691 A38 2.15320 0.00000 -0.00001 0.00001 -0.00000 2.15320 A39 2.12884 -0.00001 0.00002 -0.00013 -0.00011 2.12872 A40 2.06687 -0.00001 0.00001 -0.00010 -0.00009 2.06678 A41 2.10766 0.00001 -0.00004 0.00002 -0.00001 2.10765 A42 2.10772 0.00000 0.00003 0.00008 0.00011 2.10783 A43 2.23261 -0.00005 -0.00006 -0.00003 -0.00009 2.23252 A44 2.04298 0.00003 0.00003 -0.00000 0.00002 2.04301 A45 2.00753 0.00002 0.00003 0.00003 0.00006 2.00760 A46 1.96462 0.00002 0.00003 0.00000 0.00003 1.96465 A47 2.19026 -0.00005 -0.00001 -0.00006 -0.00007 2.19019 A48 2.12714 0.00003 -0.00002 0.00007 0.00005 2.12719 A49 1.94600 0.00001 -0.00001 0.00004 0.00003 1.94603 A50 2.10060 -0.00002 0.00007 -0.00010 -0.00003 2.10057 A51 2.23653 0.00000 -0.00006 0.00006 0.00000 2.23653 A52 2.00023 -0.00002 0.00006 -0.00009 -0.00003 2.00019 A53 2.09292 0.00000 -0.00004 0.00006 0.00002 2.09294 A54 2.18997 0.00002 -0.00002 0.00004 0.00002 2.18999 A55 2.12447 0.00000 0.00002 -0.00001 0.00001 2.12448 A56 2.08108 -0.00000 -0.00000 -0.00001 -0.00001 2.08107 A57 2.07763 0.00000 -0.00002 0.00002 -0.00000 2.07763 A58 2.10688 -0.00000 0.00001 -0.00001 -0.00000 2.10688 A59 2.10594 0.00000 -0.00001 0.00003 0.00002 2.10596 A60 2.07034 -0.00000 0.00000 -0.00002 -0.00001 2.07032 A61 2.09072 -0.00000 0.00003 -0.00003 -0.00001 2.09071 A62 2.10085 0.00000 -0.00000 0.00000 -0.00000 2.10085 A63 2.09161 -0.00000 -0.00002 0.00003 0.00001 2.09162 A64 2.09350 0.00000 -0.00005 0.00005 0.00001 2.09351 A65 2.09330 0.00000 0.00002 -0.00002 -0.00000 2.09329 A66 2.09639 -0.00000 0.00003 -0.00003 -0.00000 2.09638 A67 2.09094 -0.00000 0.00004 -0.00004 -0.00001 2.09093 A68 2.09133 0.00000 -0.00003 0.00004 0.00001 2.09133 A69 2.10092 0.00000 -0.00000 0.00000 0.00000 2.10092 A70 2.10669 0.00000 -0.00001 0.00001 0.00001 2.10669 A71 2.07574 -0.00000 -0.00002 0.00003 0.00000 2.07574 A72 2.10076 -0.00000 0.00003 -0.00004 -0.00001 2.10075 A73 3.14054 -0.00001 -0.00008 -0.00000 -0.00009 3.14046 A74 3.14049 0.00006 0.00038 0.00089 0.00127 3.14176 D1 -0.00518 -0.00000 -0.00018 0.00022 0.00004 -0.00513 D2 3.08523 0.00001 -0.00027 0.00044 0.00018 3.08541 D3 -0.00171 0.00000 0.00021 -0.00024 -0.00003 -0.00174 D4 3.12936 0.00000 0.00004 0.00002 0.00006 3.12942 D5 -2.89794 0.00000 0.00095 -0.00024 0.00070 -2.89723 D6 -0.80442 -0.00000 0.00106 -0.00016 0.00091 -0.80352 D7 1.26523 -0.00000 0.00083 -0.00010 0.00073 1.26596 D8 0.00353 -0.00005 -0.00057 -0.00013 -0.00070 0.00283 D9 3.13732 0.00000 0.00001 0.00002 0.00003 3.13736 D10 -0.00547 0.00003 0.00029 0.00010 0.00040 -0.00507 D11 3.13569 0.00002 0.00011 0.00014 0.00024 3.13594 D12 -0.00332 -0.00003 -0.00037 -0.00003 -0.00040 -0.00372 D13 -3.11138 -0.00002 -0.00025 -0.00004 -0.00029 -3.11167 D14 -0.00016 0.00005 0.00059 0.00010 0.00069 0.00053 D15 -3.13410 -0.00000 0.00002 -0.00005 -0.00003 -3.13413 D16 0.00586 -0.00000 0.00004 -0.00005 -0.00001 0.00585 D17 -3.13533 0.00001 0.00022 -0.00008 0.00014 -3.13519 D18 3.11020 -0.00001 -0.00009 -0.00004 -0.00013 3.11007 D19 -0.03099 0.00000 0.00009 -0.00007 0.00002 -0.03097 D20 1.78800 -0.00001 0.00003 -0.00017 -0.00013 1.78786 D21 -0.32722 -0.00001 -0.00001 -0.00012 -0.00013 -0.32735 D22 -2.40412 -0.00000 -0.00011 0.00002 -0.00009 -2.40421 D23 -1.31275 0.00000 0.00018 -0.00018 -0.00000 -1.31275 D24 2.85522 -0.00000 0.00013 -0.00013 0.00000 2.85522 D25 0.77833 0.00001 0.00004 0.00000 0.00004 0.77837 D26 0.01088 -0.00000 0.00009 -0.00013 -0.00004 0.01084 D27 -3.08164 -0.00000 0.00018 -0.00034 -0.00017 -3.08180 D28 -0.01248 0.00000 0.00008 -0.00006 0.00002 -0.01247 D29 3.14085 0.00000 -0.00001 0.00001 -0.00001 3.14084 D30 1.13656 0.00002 -0.00001 0.00017 0.00016 1.13671 D31 -0.96829 -0.00000 0.00008 -0.00017 -0.00009 -0.96838 D32 -3.02071 -0.00000 -0.00008 0.00007 -0.00001 -3.02072 D33 -3.05569 0.00001 0.00007 0.00004 0.00011 -3.05558 D34 1.12264 -0.00001 0.00016 -0.00029 -0.00013 1.12251 D35 -0.92977 -0.00001 -0.00000 -0.00005 -0.00005 -0.92983 D36 -0.97087 0.00001 0.00010 -0.00001 0.00009 -0.97078 D37 -3.07572 -0.00001 0.00019 -0.00034 -0.00015 -3.07587 D38 1.15505 -0.00001 0.00003 -0.00010 -0.00007 1.15498 D39 -0.05444 -0.00001 -0.00022 0.00030 0.00008 -0.05436 D40 -3.13405 -0.00001 -0.00016 0.00019 0.00003 -3.13402 D41 1.98339 0.00000 -0.00029 0.00057 0.00028 1.98367 D42 -1.09623 0.00000 -0.00023 0.00046 0.00023 -1.09599 D43 -2.18754 0.00001 0.00000 0.00029 0.00029 -2.18725 D44 1.01602 0.00001 0.00007 0.00018 0.00025 1.01627 D45 0.10995 -0.00001 -0.00029 -0.00043 -0.00072 0.10923 D46 -3.01934 -0.00001 -0.00024 -0.00029 -0.00053 -3.01987 D47 -1.94531 -0.00002 -0.00022 -0.00047 -0.00069 -1.94599 D48 1.20858 -0.00001 -0.00018 -0.00032 -0.00050 1.20809 D49 2.23701 -0.00000 -0.00053 -0.00020 -0.00073 2.23629 D50 -0.89228 0.00000 -0.00048 -0.00005 -0.00054 -0.89282 D51 -3.10539 -0.00000 0.00006 -0.00016 -0.00010 -3.10550 D52 -0.03624 0.00000 -0.00040 0.00033 -0.00007 -0.03630 D53 -0.02394 -0.00000 0.00000 -0.00006 -0.00006 -0.02399 D54 3.04522 0.00000 -0.00046 0.00044 -0.00002 3.04520 D55 0.06212 0.00000 -0.00007 0.00021 0.00014 0.06226 D56 -3.12540 0.00001 -0.00018 0.00043 0.00025 -3.12515 D57 -3.01831 0.00000 -0.00000 0.00010 0.00009 -3.01822 D58 0.07736 0.00001 -0.00011 0.00031 0.00020 0.07756 D59 -3.13935 -0.00001 -0.00002 -0.00004 -0.00006 -3.13941 D60 -0.06333 -0.00000 0.00012 -0.00022 -0.00011 -0.06344 D61 0.07196 -0.00001 0.00042 -0.00052 -0.00010 0.07186 D62 -3.13522 -0.00001 0.00055 -0.00070 -0.00015 -3.13536 D63 -3.11199 0.00001 0.00002 0.00007 0.00009 -3.11190 D64 0.10093 0.00001 0.00006 0.00009 0.00016 0.10109 D65 0.09601 0.00000 -0.00012 0.00025 0.00014 0.09614 D66 -2.97426 0.00000 -0.00007 0.00028 0.00020 -2.97405 D67 -0.04192 0.00000 0.00000 0.00000 0.00000 -0.04192 D68 3.02497 -0.00000 -0.00004 -0.00003 -0.00007 3.02490 D69 3.05031 -0.00000 0.00000 -0.00007 -0.00007 3.05025 D70 -0.04428 -0.00001 0.00011 -0.00029 -0.00017 -0.04445 D71 0.07836 -0.00001 0.00006 -0.00011 -0.00004 0.07832 D72 -3.11890 -0.00000 -0.00004 0.00014 0.00010 -3.11880 D73 -3.07532 -0.00001 0.00002 -0.00025 -0.00023 -3.07555 D74 0.01061 -0.00001 -0.00008 -0.00001 -0.00008 0.01052 D75 0.00841 -0.00000 -0.00021 0.00023 0.00002 0.00843 D76 3.13751 -0.00000 -0.00012 0.00016 0.00004 3.13755 D77 -3.12163 -0.00000 -0.00002 -0.00006 -0.00008 -3.12171 D78 0.00747 -0.00000 0.00008 -0.00013 -0.00006 0.00741 D79 -3.05409 -0.00001 -0.00024 -0.00034 -0.00058 -3.05467 D80 0.08676 -0.00001 -0.00020 -0.00039 -0.00059 0.08618 D81 0.10061 -0.00001 -0.00034 -0.00027 -0.00061 0.10000 D82 -3.04172 -0.00001 -0.00030 -0.00031 -0.00061 -3.04234 D83 -3.13851 -0.00000 0.00002 -0.00005 -0.00003 -3.13854 D84 0.01107 -0.00000 0.00002 -0.00010 -0.00008 0.01099 D85 0.00383 -0.00000 -0.00001 -0.00001 -0.00002 0.00380 D86 -3.12978 -0.00000 -0.00002 -0.00005 -0.00007 -3.12985 D87 3.13883 0.00000 -0.00002 0.00004 0.00003 3.13886 D88 -0.00182 0.00000 -0.00004 0.00007 0.00003 -0.00179 D89 -0.00348 0.00000 0.00002 0.00000 0.00002 -0.00346 D90 3.13905 0.00000 -0.00000 0.00003 0.00003 3.13907 D91 -0.00144 0.00000 0.00001 0.00002 0.00002 -0.00142 D92 -3.14021 -0.00000 -0.00000 -0.00001 -0.00002 -3.14023 D93 3.13232 0.00000 0.00002 0.00006 0.00007 3.13240 D94 -0.00645 0.00000 0.00000 0.00003 0.00003 -0.00642 D95 -0.00133 -0.00000 -0.00001 -0.00001 -0.00002 -0.00135 D96 -3.14156 -0.00000 -0.00004 -0.00002 -0.00005 3.14157 D97 3.13745 0.00000 0.00000 0.00002 0.00002 3.13747 D98 -0.00277 -0.00000 -0.00002 0.00001 -0.00002 -0.00279 D99 0.00167 0.00000 0.00002 0.00000 0.00002 0.00169 D100 -3.14074 0.00000 -0.00000 0.00001 0.00001 -3.14073 D101 -3.14129 0.00000 0.00004 0.00001 0.00005 -3.14124 D102 -0.00052 0.00000 0.00002 0.00002 0.00004 -0.00048 D103 0.00076 -0.00000 -0.00002 0.00000 -0.00002 0.00074 D104 3.14140 -0.00000 0.00000 -0.00002 -0.00002 3.14138 D105 -3.14001 0.00000 -0.00000 -0.00000 -0.00001 -3.14001 D106 0.00063 -0.00000 0.00002 -0.00003 -0.00001 0.00062 Item Value Threshold Converged? Maximum Force 0.000085 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.004615 0.000006 NO RMS Displacement 0.000935 0.000004 NO Predicted change in Energy=-1.960033D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182233 5.343325 7.723072 2 9 0 -0.331204 7.427194 1.448255 3 9 0 2.958113 10.172056 4.812667 4 8 0 2.716507 5.928498 5.037922 5 1 0 1.766408 5.752930 5.008090 6 7 0 5.164748 6.081741 1.617403 7 7 0 4.922806 8.143997 2.520411 8 7 0 4.749421 7.188335 3.461128 9 7 0 1.882415 7.714520 8.752819 10 7 0 -0.099341 9.168489 15.949751 11 6 0 5.168785 7.429330 1.437543 12 6 0 4.893122 5.968856 2.903042 13 6 0 4.417265 7.539213 4.818196 14 6 0 2.918037 7.320898 5.137484 15 6 0 2.017207 8.108355 4.121326 16 6 0 1.204479 7.408878 3.223389 17 6 0 0.445430 8.115673 2.301132 18 6 0 0.414216 9.514040 2.294616 19 6 0 1.254204 10.171850 3.162040 20 6 0 2.057891 9.501185 4.037733 21 6 0 2.566766 7.838380 6.474655 22 6 0 2.203475 7.114846 7.599257 23 6 0 1.742620 5.491482 9.353088 24 6 0 1.633241 6.831665 9.734339 25 6 0 1.264488 7.310668 11.076368 26 6 0 1.096846 6.429261 12.153247 27 6 0 0.745817 6.902789 13.407549 28 6 0 0.557281 8.277626 13.605198 29 6 0 0.725727 9.168093 12.535516 30 6 0 1.076353 8.684286 11.285485 31 6 0 0.194993 8.769707 14.898197 32 1 0 5.364500 7.898944 0.483188 33 1 0 4.791115 5.052994 3.466788 34 1 0 1.194819 6.326506 3.177172 35 1 0 -0.311243 10.022878 1.661899 36 1 0 2.579748 8.915190 6.606120 37 1 0 1.574621 4.609757 9.956044 38 1 0 1.246465 5.362528 12.023608 39 1 0 0.618799 6.215883 14.237188 40 1 0 0.580102 10.231677 12.690923 41 1 0 1.208792 9.364729 10.451823 42 1 0 4.677865 8.586376 4.958799 43 1 0 4.999068 6.920370 5.506527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073415 0.000000 3 F 5.691142 5.447306 0.000000 4 O 2.799626 4.941694 4.256395 0.000000 5 H 2.777015 4.458202 4.581160 0.966644 0.000000 6 N 6.835192 5.660773 5.640002 4.209195 4.811818 7 N 6.513231 5.409986 3.636960 4.014231 4.676386 8 N 5.306475 5.470051 3.733368 2.864648 3.654017 9 N 2.602468 7.638018 4.766698 4.205478 4.228982 10 N 9.354984 14.607507 11.592663 11.725807 11.613226 11 C 7.264900 5.500000 4.878634 4.607482 5.209154 12 C 5.565330 5.615759 5.005778 3.049098 3.775472 13 C 4.272658 5.823831 3.010152 2.352714 3.202173 14 C 3.337284 4.917243 2.869881 1.410427 1.949747 15 C 4.543698 3.622751 2.371101 2.465957 2.529284 16 C 5.046747 2.347287 3.638157 2.787523 2.498617 17 C 6.332443 1.343340 4.104886 4.175110 3.828206 18 C 7.070281 2.372109 3.639365 5.067779 4.830871 19 C 6.706631 3.603292 2.372314 4.864493 4.816337 20 C 5.557426 4.088351 1.364181 3.768056 3.882779 21 C 2.816330 5.816528 2.891609 2.394634 2.672169 22 C 1.775970 6.660104 4.204890 2.868982 2.959728 23 C 1.694745 8.398458 6.633297 4.445232 4.352921 24 C 2.561591 8.536562 6.093961 4.903622 4.849622 25 C 3.994658 9.760141 7.091534 6.362513 6.285098 26 C 4.688686 10.845830 8.447305 7.314500 7.208259 27 C 6.067001 12.019138 9.458032 8.653526 8.539010 28 C 6.771262 12.218997 9.309214 9.142147 9.041368 29 C 6.317427 11.272763 8.101475 8.406669 8.331176 30 C 5.007573 10.016616 6.903033 7.022572 6.962379 31 C 8.195831 13.527016 10.550798 10.566718 10.458705 32 H 8.311073 5.796115 5.449965 5.624956 6.166553 33 H 5.000651 5.995786 5.601435 2.745719 3.466176 34 H 4.754665 2.555272 4.535671 2.436460 2.001990 35 H 8.053164 2.604537 4.542937 6.109726 5.809138 36 H 3.763485 6.106664 2.222465 3.376133 3.635259 37 H 2.427649 9.162564 7.701140 5.218324 5.081916 38 H 4.401209 10.889902 8.835099 7.161085 7.045583 39 H 6.755693 12.881249 10.485480 9.439780 9.311690 40 H 7.151389 11.622959 8.229545 9.036039 8.971757 41 H 4.956346 9.337551 5.959194 6.587200 6.556695 42 H 4.938296 6.225624 2.343775 3.304164 4.062933 43 H 3.915955 6.718500 3.901333 2.532486 3.472959 6 7 8 9 10 6 N 0.000000 7 N 2.264256 0.000000 8 N 2.190061 1.352147 0.000000 9 N 8.022084 6.947757 6.041406 0.000000 10 N 15.577382 14.374238 13.542422 7.605078 0.000000 11 C 1.359545 1.320552 2.080586 8.024638 15.536473 12 C 1.318860 2.208738 1.348791 6.806731 14.331048 13 C 3.595556 2.429228 1.440512 4.683744 12.122945 14 C 4.355937 3.397891 2.486304 3.781283 11.376435 15 C 4.503755 3.317635 2.957582 4.650161 12.062972 16 C 4.474843 3.854936 3.559743 5.579212 12.913422 17 C 5.184239 4.482831 4.553008 6.621942 13.700000 18 C 5.899733 4.717561 5.056051 6.863109 13.669157 19 C 5.865769 4.240579 4.605144 6.139212 12.898231 20 C 5.215664 3.514536 3.595286 5.045295 12.110347 21 C 5.781711 4.613065 3.777285 2.381955 9.932511 22 C 6.754185 5.852229 4.859151 1.339176 8.902312 23 C 8.479397 7.989673 6.829007 2.306895 7.773621 24 C 8.883613 8.036430 7.013627 1.343467 6.862502 25 C 10.305062 9.342490 8.375655 2.437993 5.390862 26 C 11.299230 10.505704 9.458881 3.719129 4.831944 27 C 12.617789 11.726790 10.725748 4.859761 3.508630 28 C 13.029116 11.914199 11.030083 5.061486 2.592629 29 C 12.183417 10.907180 10.121960 4.214214 3.512512 30 C 10.814806 9.587160 8.772107 2.829237 4.834468 31 C 14.432710 13.264740 12.411692 6.459604 1.162508 32 H 2.151412 2.098910 3.122726 8.974727 16.452352 33 H 2.148987 3.235315 2.135755 6.594421 14.024202 34 H 4.272368 4.199107 3.668593 5.786814 13.148783 35 H 6.746927 5.626945 6.073070 7.773146 14.314943 36 H 6.292690 4.772596 4.192909 2.556599 9.723431 37 H 9.197210 8.887622 7.675438 3.343956 7.714189 38 H 11.142679 10.562329 9.429758 4.078524 5.631265 39 H 13.414269 12.630319 11.581501 5.824168 3.488048 40 H 12.683209 11.254190 10.575172 4.851882 3.494563 41 H 10.221280 8.842589 8.132808 2.462432 5.654815 42 H 4.204186 2.490268 2.050039 4.792625 11.998399 43 H 3.981963 3.227997 2.077928 4.569749 11.836754 11 12 13 14 15 11 C 0.000000 12 C 2.087262 0.000000 13 C 3.464919 2.521958 0.000000 14 C 4.332111 3.274402 1.548319 0.000000 15 C 4.194783 3.785837 2.563168 1.569765 0.000000 16 C 4.348032 3.972704 3.589205 2.570561 1.398601 17 C 4.850457 4.975247 4.737445 3.845822 2.404920 18 C 5.261797 5.744485 5.127650 4.377316 2.807561 19 C 5.081264 5.565425 4.436054 3.846901 2.400086 20 C 4.553156 4.669412 3.166244 2.589007 1.395930 21 C 5.684216 4.654403 2.501540 1.476213 2.431678 22 C 6.845340 5.531901 3.579841 2.571650 3.621845 23 C 8.840232 7.194208 5.649086 4.743382 5.856172 24 C 9.038479 7.618260 5.693847 4.798034 5.769167 25 C 10.400218 9.042715 7.011202 6.164792 7.040986 26 C 11.506829 10.009494 8.127740 7.302923 8.257007 27 C 12.771880 11.332124 9.362775 8.560802 9.450066 28 C 13.039838 11.775655 9.625806 8.842549 9.597075 29 C 12.080110 10.972094 8.708487 7.934055 8.578436 30 C 10.738010 9.602429 7.368767 6.561139 7.248591 31 C 14.412648 13.183358 10.997642 10.236481 10.949831 32 H 1.081497 3.130996 4.451848 5.289782 4.948159 33 H 3.147608 1.080285 2.854357 3.382755 4.178303 34 H 4.476040 3.725656 3.814155 2.793049 2.177782 35 H 6.066921 6.712745 6.203998 5.459729 3.890483 36 H 5.968674 5.267387 2.909717 2.193877 2.672384 37 H 9.666067 7.912296 6.561999 5.689778 6.817624 38 H 11.476978 9.841263 8.167613 7.351739 8.401170 39 H 13.638391 12.115845 10.241922 9.450511 10.385935 40 H 12.471877 11.514182 9.162588 8.425735 8.944929 41 H 10.034169 9.060371 6.735322 5.944827 6.504399 42 H 3.738850 3.335249 1.088224 2.174939 2.830012 43 H 4.104202 2.773939 1.093280 2.151117 3.495938 16 17 18 19 20 16 C 0.000000 17 C 1.387902 0.000000 18 C 2.432867 1.398730 0.000000 19 C 2.764100 2.371316 1.375034 0.000000 20 C 2.401920 2.745079 2.395891 1.364750 0.000000 21 C 3.551201 4.689909 4.991396 4.259262 2.993737 22 C 4.498074 5.671200 6.090714 5.471314 4.289553 23 C 6.445092 7.635389 8.232111 7.776469 6.665591 24 C 6.550533 7.636239 8.001915 7.382115 6.305394 25 C 7.853822 8.850065 9.093787 8.415643 7.414191 26 C 8.984074 10.016611 10.352509 9.740304 8.730515 27 C 10.207037 11.176485 11.420415 10.766414 9.811557 28 C 10.438177 11.305779 11.378860 10.636415 9.761419 29 C 9.488928 10.292170 10.251476 9.441868 8.608015 30 C 8.163362 9.024411 9.053323 8.260438 7.359392 31 C 11.797121 12.616518 12.627444 11.866984 11.043330 32 H 5.005462 5.248727 5.513177 5.407114 5.112302 33 H 4.298068 5.442769 6.358629 6.229389 5.251942 34 H 1.083402 2.128415 3.398326 3.845832 3.400596 35 H 3.401273 2.149093 1.088824 2.173302 3.395519 36 H 3.950090 4.871084 4.861812 3.898454 2.685579 37 H 7.300735 8.494951 9.170388 8.786241 7.693245 38 H 9.035107 10.136469 10.610418 10.082511 9.031118 39 H 11.093693 12.087542 12.391316 11.777619 10.811710 40 H 9.899103 10.603931 10.422366 9.552884 8.808812 41 H 7.488366 8.281101 8.197175 7.334470 6.471487 42 H 4.057408 5.019787 5.112449 4.178938 2.923953 43 H 4.455364 5.695518 6.169632 5.485685 4.179531 21 22 23 24 25 21 C 0.000000 22 C 1.385718 0.000000 23 C 3.804277 2.433849 0.000000 24 C 3.537017 2.227989 1.397644 0.000000 25 C 4.811462 3.606985 2.551028 1.471891 0.000000 26 C 6.032636 4.736399 3.022804 2.510132 1.401661 27 C 7.228846 5.992160 4.407274 3.779557 2.422765 28 C 7.421294 6.335087 5.219968 4.269898 2.798237 29 C 6.472372 5.546730 4.967836 3.758865 2.422685 30 C 5.106954 4.161949 3.791052 2.479593 1.402124 31 C 8.800497 7.749006 6.624964 5.699999 4.228356 32 H 6.612765 7.825940 9.878715 10.032207 11.374165 33 H 4.664050 5.293809 6.643351 7.240031 8.685614 34 H 3.878324 4.603662 6.256140 6.591194 7.960573 35 H 6.018105 7.073378 9.160037 8.895457 9.923267 36 H 1.084883 2.090249 4.468600 3.875914 4.928236 37 H 4.850612 3.496480 1.081304 2.233711 2.940447 38 H 6.218032 4.854005 2.719279 2.747492 2.166297 39 H 8.166027 6.883419 5.063809 4.656600 3.406795 40 H 6.951021 6.186682 5.912871 4.627156 3.406973 41 H 4.471208 3.766762 4.061309 2.666712 2.147632 42 H 2.704451 3.906408 6.124035 5.929126 7.120619 43 H 2.774185 3.497525 5.238530 5.404725 6.717331 26 27 28 29 30 26 C 0.000000 27 C 1.385902 0.000000 28 C 2.411585 1.401708 0.000000 29 C 2.790172 2.427436 1.401971 0.000000 30 C 2.416313 2.790366 2.411612 1.385491 0.000000 31 C 3.718303 2.451698 1.430121 2.454109 3.719648 32 H 12.512518 13.760947 13.979982 12.976424 11.648802 33 H 9.539198 10.890588 11.450369 10.756544 9.387106 34 H 8.977197 10.256428 10.628125 9.791489 8.444993 35 H 11.178782 12.198878 12.101348 10.956346 9.814818 36 H 6.256953 7.326151 7.313272 6.217644 4.920363 37 H 2.892501 4.225849 5.273003 5.305914 4.314797 38 H 1.084948 2.130340 3.387358 3.874989 3.407029 39 H 2.148690 1.084561 2.157308 3.409202 3.874909 40 H 3.874854 3.409180 2.157484 1.084698 2.148474 41 H 3.394753 3.874507 3.398533 2.147974 1.084221 42 H 8.320873 9.469785 9.583044 8.565304 7.280620 43 H 7.723173 8.973104 9.335956 8.527625 7.203849 31 32 33 34 35 31 C 0.000000 32 H 15.338661 0.000000 33 H 12.869165 4.162940 0.000000 34 H 12.014629 5.207337 3.826102 0.000000 35 H 13.305123 6.173696 7.347886 4.269361 0.000000 36 H 8.629413 6.802786 5.446293 4.514089 5.833534 37 H 6.605561 10.719932 7.256221 7.003183 10.082222 38 H 4.580145 12.512910 9.267121 8.898952 11.467795 39 H 2.671808 14.646736 11.608706 11.075558 13.171790 40 H 2.675393 13.317692 11.385783 10.302412 11.066953 41 H 4.599139 10.899180 8.956272 7.883625 8.944632 42 H 10.905108 4.579861 3.837149 4.518055 6.150145 43 H 10.709932 5.130798 2.773242 4.500098 7.253008 36 37 38 39 40 36 H 0.000000 37 H 5.546983 0.000000 38 H 6.614244 2.224673 0.000000 39 H 8.328551 4.671341 2.454000 0.000000 40 H 6.538849 6.330452 4.959634 4.303374 0.000000 41 H 4.107437 4.794725 4.299946 4.959063 2.482019 42 H 2.687727 7.100428 8.489948 10.401141 8.904180 43 H 3.322878 6.071571 7.679925 9.793237 9.061322 41 42 43 41 H 0.000000 42 H 6.543211 0.000000 43 H 6.693058 1.782906 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156613 0.0582916 0.0551672 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.1979250548 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000480 -0.000433 0.000315 Rot= 1.000000 0.000009 -0.000008 -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= 37446267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1981. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1985 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2336. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2841 1253. Error on total polarization charges = 0.00577 SCF Done: E(RAPF) = -1753.53289388 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007936 0.000025858 0.000019428 2 9 -0.000006463 -0.000013073 -0.000020624 3 9 -0.000022569 -0.000018731 -0.000019683 4 8 0.000001546 0.000050289 -0.000001044 5 1 0.000004260 -0.000000318 -0.000003180 6 7 0.000004032 0.000016289 -0.000030503 7 7 -0.000004735 -0.000024753 -0.000004917 8 7 0.000018266 -0.000015001 -0.000016296 9 7 0.000004200 0.000006897 -0.000007859 10 7 -0.000013057 -0.000001320 -0.000001308 11 6 0.000006992 0.000018184 -0.000029357 12 6 -0.000016466 0.000018050 0.000055431 13 6 -0.000025228 -0.000007518 0.000017282 14 6 -0.000008713 -0.000048581 0.000040894 15 6 -0.000004721 0.000011867 -0.000010151 16 6 0.000004652 0.000007893 -0.000008348 17 6 0.000006683 0.000019264 0.000022310 18 6 0.000003047 -0.000010743 -0.000003238 19 6 -0.000014265 -0.000001064 -0.000002513 20 6 0.000040270 0.000008684 0.000031164 21 6 0.000010223 -0.000014146 -0.000047830 22 6 -0.000006787 -0.000024602 0.000014160 23 6 0.000012723 0.000004757 -0.000026809 24 6 -0.000015913 -0.000002929 0.000030368 25 6 0.000000166 0.000018217 -0.000004769 26 6 0.000005849 -0.000002996 -0.000022633 27 6 -0.000006561 0.000019770 0.000018613 28 6 -0.000004975 -0.000017180 -0.000022405 29 6 -0.000008367 0.000007567 0.000023716 30 6 0.000015355 -0.000034093 -0.000016824 31 6 0.000025365 0.000007556 0.000018064 32 1 0.000001527 0.000001386 -0.000008978 33 1 -0.000001206 -0.000001392 0.000008841 34 1 -0.000009089 -0.000001408 0.000008220 35 1 -0.000005683 -0.000001646 0.000003363 36 1 0.000002009 0.000006419 0.000005585 37 1 0.000004943 -0.000008799 -0.000002191 38 1 -0.000001468 -0.000002178 -0.000000604 39 1 0.000000476 0.000000167 0.000000912 40 1 0.000000603 -0.000002073 0.000000729 41 1 0.000000176 0.000003275 -0.000003288 42 1 0.000004697 0.000003055 -0.000004479 43 1 0.000006142 -0.000000899 0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055431 RMS 0.000016478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050237 RMS 0.000009189 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= -1.76D-07 DEPred=-1.96D-07 R= 8.99D-01 Trust test= 8.99D-01 RLast= 3.14D-03 DXMaxT set to 9.82D-02 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00232 0.00354 0.00914 0.01136 0.01180 Eigenvalues --- 0.01327 0.01477 0.01554 0.01696 0.01748 Eigenvalues --- 0.01784 0.01835 0.01984 0.02026 0.02034 Eigenvalues --- 0.02063 0.02068 0.02125 0.02136 0.02139 Eigenvalues --- 0.02166 0.02172 0.02179 0.02192 0.02203 Eigenvalues --- 0.02206 0.02264 0.02280 0.02301 0.02326 Eigenvalues --- 0.02360 0.02461 0.02498 0.02510 0.03220 Eigenvalues --- 0.04413 0.05487 0.06592 0.07019 0.07373 Eigenvalues --- 0.08093 0.08218 0.09483 0.12717 0.13646 Eigenvalues --- 0.15714 0.15887 0.15980 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.16016 0.16055 Eigenvalues --- 0.16494 0.17414 0.19849 0.22034 0.22340 Eigenvalues --- 0.22930 0.23152 0.23534 0.23687 0.23743 Eigenvalues --- 0.23920 0.24044 0.24813 0.24908 0.24938 Eigenvalues --- 0.24996 0.25094 0.25349 0.25507 0.25851 Eigenvalues --- 0.27324 0.27665 0.28858 0.32821 0.34062 Eigenvalues --- 0.34289 0.34466 0.34944 0.35123 0.35294 Eigenvalues --- 0.35347 0.35367 0.35447 0.35511 0.35595 Eigenvalues --- 0.35804 0.35817 0.35927 0.36284 0.38018 Eigenvalues --- 0.39911 0.41036 0.41592 0.42298 0.42372 Eigenvalues --- 0.43616 0.44057 0.44451 0.45374 0.45770 Eigenvalues --- 0.46386 0.46588 0.46609 0.47068 0.48266 Eigenvalues --- 0.49016 0.49916 0.51488 0.52035 0.52504 Eigenvalues --- 0.53194 0.53915 0.54613 0.55947 0.57103 Eigenvalues --- 0.59814 0.65952 1.26253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.39701998D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39452 -0.24305 0.02532 -0.10221 -0.02377 RFO-DIIS coefs: -0.04919 -0.00162 Iteration 1 RMS(Cart)= 0.00118824 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35610 -0.00003 0.00007 -0.00014 -0.00007 3.35603 R2 3.20260 -0.00002 0.00004 -0.00011 -0.00007 3.20253 R3 2.53855 0.00002 -0.00006 0.00008 0.00002 2.53857 R4 2.57793 -0.00003 0.00002 -0.00005 -0.00003 2.57790 R5 1.82669 -0.00000 -0.00001 -0.00005 -0.00006 1.82663 R6 2.66532 -0.00005 0.00017 -0.00018 -0.00001 2.66531 R7 2.56917 0.00000 0.00001 0.00001 0.00002 2.56918 R8 2.49228 0.00005 -0.00004 0.00009 0.00005 2.49234 R9 2.55519 0.00001 0.00003 -0.00001 0.00002 2.55521 R10 2.49548 0.00001 -0.00002 0.00002 0.00000 2.49548 R11 2.54885 -0.00003 0.00003 -0.00008 -0.00005 2.54880 R12 2.72217 0.00002 -0.00004 0.00008 0.00004 2.72222 R13 2.53068 0.00000 -0.00003 0.00003 -0.00000 2.53068 R14 2.53878 0.00001 -0.00001 0.00003 0.00002 2.53880 R15 2.19682 0.00000 0.00000 0.00000 0.00001 2.19683 R16 2.04373 0.00001 -0.00001 0.00001 0.00001 2.04374 R17 2.04144 0.00001 -0.00000 0.00001 0.00000 2.04145 R18 2.92590 0.00000 -0.00007 0.00004 -0.00003 2.92587 R19 2.05645 0.00000 -0.00001 0.00000 -0.00000 2.05644 R20 2.06600 0.00000 -0.00000 0.00000 -0.00000 2.06600 R21 2.96643 0.00000 -0.00012 0.00007 -0.00006 2.96637 R22 2.78964 -0.00003 0.00006 -0.00011 -0.00005 2.78959 R23 2.64297 -0.00000 0.00002 -0.00001 0.00001 2.64298 R24 2.63792 -0.00001 0.00007 -0.00005 0.00002 2.63795 R25 2.62275 -0.00001 0.00001 -0.00002 -0.00002 2.62274 R26 2.04733 0.00000 0.00002 -0.00001 0.00001 2.04734 R27 2.64322 -0.00001 0.00005 -0.00005 0.00001 2.64322 R28 2.59844 0.00000 -0.00003 0.00005 0.00002 2.59846 R29 2.05758 0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57900 0.00001 -0.00003 0.00005 0.00002 2.57902 R31 2.61863 0.00001 -0.00003 0.00003 0.00000 2.61863 R32 2.05013 0.00001 -0.00001 0.00002 0.00001 2.05015 R33 2.64116 0.00001 -0.00001 0.00003 0.00002 2.64118 R34 2.04337 0.00001 -0.00001 0.00001 0.00000 2.04337 R35 2.78147 -0.00001 0.00002 -0.00003 -0.00002 2.78145 R36 2.64875 -0.00001 0.00000 -0.00001 -0.00000 2.64875 R37 2.64963 -0.00002 0.00003 -0.00006 -0.00003 2.64960 R38 2.61898 0.00002 -0.00002 0.00006 0.00003 2.61901 R39 2.05025 0.00000 -0.00000 -0.00001 -0.00001 2.05024 R40 2.64884 -0.00001 0.00002 -0.00004 -0.00002 2.64883 R41 2.04952 0.00000 -0.00000 -0.00001 -0.00001 2.04952 R42 2.64934 -0.00001 0.00001 -0.00002 -0.00000 2.64934 R43 2.70254 0.00001 -0.00003 0.00004 0.00001 2.70255 R44 2.61820 0.00002 -0.00003 0.00006 0.00002 2.61822 R45 2.04978 -0.00000 0.00000 -0.00002 -0.00001 2.04977 R46 2.04888 0.00000 -0.00001 0.00001 0.00000 2.04888 A1 1.55375 0.00001 -0.00004 0.00005 0.00001 1.55376 A2 1.89856 0.00000 -0.00004 0.00008 0.00004 1.89860 A3 1.78689 0.00001 0.00002 0.00000 0.00003 1.78692 A4 1.78430 0.00003 0.00002 0.00004 0.00006 1.78436 A5 1.91504 -0.00000 -0.00003 0.00000 -0.00002 1.91502 A6 2.10928 0.00002 -0.00004 0.00009 0.00004 2.10932 A7 2.25828 -0.00002 0.00007 -0.00009 -0.00003 2.25825 A8 1.96008 -0.00000 -0.00001 0.00001 -0.00000 1.96008 A9 2.01240 -0.00003 -0.00002 -0.00005 -0.00007 2.01234 A10 2.15039 0.00001 0.00001 0.00001 0.00002 2.15041 A11 2.12037 0.00002 0.00001 0.00004 0.00005 2.12041 A12 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21519 0.00001 0.00000 0.00005 0.00005 2.21525 A14 2.14186 -0.00001 -0.00000 -0.00005 -0.00005 2.14181 A15 1.96405 0.00001 -0.00005 0.00005 0.00000 1.96405 A16 1.87642 -0.00001 0.00003 -0.00008 -0.00004 1.87638 A17 1.90980 -0.00000 0.00003 -0.00003 0.00001 1.90981 A18 1.91869 0.00000 0.00004 0.00001 0.00005 1.91874 A19 1.88141 0.00000 -0.00004 0.00006 0.00002 1.88143 A20 1.91336 -0.00000 -0.00002 -0.00002 -0.00004 1.91332 A21 1.83693 0.00000 -0.00004 0.00004 0.00001 1.83693 A22 1.94716 -0.00000 0.00004 -0.00001 0.00002 1.94718 A23 1.95628 0.00001 -0.00018 0.00011 -0.00006 1.95622 A24 1.92991 -0.00000 0.00019 -0.00009 0.00010 1.93001 A25 1.94741 0.00000 0.00013 -0.00005 0.00008 1.94749 A26 1.84830 -0.00000 -0.00013 -0.00001 -0.00014 1.84817 A27 2.09231 -0.00001 0.00008 -0.00003 0.00005 2.09235 A28 2.12065 0.00000 -0.00001 0.00003 0.00001 2.12067 A29 2.06861 0.00000 -0.00007 0.00002 -0.00005 2.06856 A30 2.08259 0.00000 0.00003 0.00000 0.00003 2.08262 A31 2.13202 -0.00000 0.00008 -0.00003 0.00005 2.13207 A32 2.06638 -0.00000 -0.00012 0.00005 -0.00007 2.06631 A33 2.06811 -0.00000 -0.00001 -0.00001 -0.00001 2.06810 A34 2.09038 0.00000 0.00002 0.00002 0.00003 2.09042 A35 2.12283 -0.00000 -0.00001 -0.00001 -0.00002 2.12281 A36 2.05071 0.00000 0.00001 0.00003 0.00003 2.05074 A37 2.07691 -0.00000 -0.00002 -0.00003 -0.00005 2.07686 A38 2.15320 0.00000 0.00001 0.00000 0.00001 2.15321 A39 2.12872 0.00000 -0.00002 -0.00004 -0.00006 2.12866 A40 2.06678 0.00000 -0.00003 0.00000 -0.00003 2.06675 A41 2.10765 0.00001 -0.00002 0.00001 -0.00002 2.10763 A42 2.10783 -0.00001 0.00005 -0.00000 0.00005 2.10788 A43 2.23252 0.00001 -0.00005 0.00006 0.00001 2.23253 A44 2.04301 -0.00000 0.00001 -0.00001 -0.00000 2.04301 A45 2.00760 -0.00001 0.00004 -0.00005 -0.00001 2.00758 A46 1.96465 0.00000 0.00002 -0.00001 0.00001 1.96466 A47 2.19019 -0.00000 -0.00003 -0.00000 -0.00003 2.19017 A48 2.12719 0.00000 0.00000 0.00002 0.00002 2.12721 A49 1.94603 0.00000 0.00002 0.00001 0.00003 1.94606 A50 2.10057 -0.00001 0.00002 -0.00007 -0.00005 2.10052 A51 2.23653 0.00001 -0.00004 0.00006 0.00002 2.23655 A52 2.00019 -0.00001 0.00001 -0.00006 -0.00005 2.00015 A53 2.09294 -0.00000 -0.00001 0.00001 0.00000 2.09294 A54 2.18999 0.00001 -0.00000 0.00005 0.00004 2.19003 A55 2.12448 0.00000 0.00001 -0.00000 0.00001 2.12449 A56 2.08107 -0.00000 0.00000 -0.00001 -0.00001 2.08107 A57 2.07763 0.00000 -0.00001 0.00001 0.00000 2.07763 A58 2.10688 -0.00000 0.00001 -0.00001 -0.00000 2.10688 A59 2.10596 0.00000 0.00001 0.00001 0.00002 2.10597 A60 2.07032 0.00000 -0.00001 0.00000 -0.00001 2.07031 A61 2.09071 0.00000 0.00001 -0.00001 -0.00000 2.09071 A62 2.10085 0.00000 -0.00001 0.00000 -0.00000 2.10085 A63 2.09162 -0.00000 0.00000 0.00000 0.00001 2.09162 A64 2.09351 -0.00000 -0.00001 0.00002 0.00001 2.09352 A65 2.09329 0.00000 0.00000 -0.00001 -0.00000 2.09329 A66 2.09638 -0.00000 0.00001 -0.00002 -0.00001 2.09638 A67 2.09093 -0.00000 0.00001 -0.00002 -0.00001 2.09092 A68 2.09133 0.00000 -0.00001 0.00002 0.00001 2.09134 A69 2.10092 0.00000 -0.00000 0.00001 0.00000 2.10092 A70 2.10669 0.00000 0.00000 0.00001 0.00001 2.10670 A71 2.07574 -0.00000 -0.00001 0.00001 0.00000 2.07575 A72 2.10075 -0.00000 0.00001 -0.00002 -0.00001 2.10073 A73 3.14046 -0.00000 -0.00016 0.00013 -0.00003 3.14043 A74 3.14176 -0.00003 0.00039 -0.00126 -0.00087 3.14089 D1 -0.00513 -0.00000 0.00000 -0.00001 -0.00001 -0.00514 D2 3.08541 0.00000 -0.00001 0.00013 0.00012 3.08552 D3 -0.00174 0.00000 0.00000 0.00005 0.00005 -0.00169 D4 3.12942 0.00000 0.00003 0.00009 0.00013 3.12954 D5 -2.89723 0.00000 0.00125 -0.00022 0.00103 -2.89620 D6 -0.80352 0.00000 0.00147 -0.00030 0.00116 -0.80235 D7 1.26596 -0.00000 0.00121 -0.00025 0.00096 1.26693 D8 0.00283 -0.00000 -0.00022 -0.00002 -0.00024 0.00259 D9 3.13736 -0.00000 0.00001 0.00001 0.00002 3.13737 D10 -0.00507 -0.00000 0.00013 -0.00002 0.00010 -0.00497 D11 3.13594 0.00000 0.00007 0.00004 0.00011 3.13605 D12 -0.00372 -0.00000 -0.00013 -0.00006 -0.00019 -0.00391 D13 -3.11167 0.00000 -0.00008 0.00000 -0.00008 -3.11175 D14 0.00053 0.00000 0.00022 0.00005 0.00027 0.00080 D15 -3.13413 0.00000 -0.00001 0.00002 0.00001 -3.13411 D16 0.00585 0.00000 -0.00000 0.00005 0.00005 0.00590 D17 -3.13519 0.00000 0.00005 -0.00001 0.00004 -3.13514 D18 3.11007 -0.00000 -0.00006 -0.00001 -0.00007 3.11000 D19 -0.03097 -0.00000 -0.00001 -0.00007 -0.00007 -0.03104 D20 1.78786 -0.00000 -0.00001 -0.00012 -0.00012 1.78774 D21 -0.32735 -0.00000 -0.00005 -0.00011 -0.00016 -0.32751 D22 -2.40421 0.00000 -0.00007 -0.00002 -0.00009 -2.40430 D23 -1.31275 -0.00000 0.00006 -0.00005 0.00001 -1.31274 D24 2.85522 -0.00000 0.00002 -0.00004 -0.00002 2.85520 D25 0.77837 0.00000 -0.00000 0.00005 0.00004 0.77841 D26 0.01084 -0.00000 -0.00001 -0.00003 -0.00004 0.01080 D27 -3.08180 -0.00000 0.00001 -0.00017 -0.00016 -3.08196 D28 -0.01247 0.00000 0.00001 0.00007 0.00008 -0.01238 D29 3.14084 0.00000 -0.00001 0.00000 -0.00001 3.14083 D30 1.13671 -0.00000 0.00020 -0.00020 -0.00000 1.13671 D31 -0.96838 0.00000 0.00007 -0.00016 -0.00009 -0.96847 D32 -3.02072 0.00000 0.00003 -0.00006 -0.00003 -3.02075 D33 -3.05558 -0.00001 0.00023 -0.00026 -0.00002 -3.05561 D34 1.12251 -0.00000 0.00011 -0.00022 -0.00011 1.12240 D35 -0.92983 0.00000 0.00007 -0.00012 -0.00005 -0.92988 D36 -0.97078 -0.00000 0.00021 -0.00024 -0.00003 -0.97081 D37 -3.07587 -0.00000 0.00009 -0.00020 -0.00011 -3.07598 D38 1.15498 0.00000 0.00005 -0.00010 -0.00005 1.15492 D39 -0.05436 0.00000 -0.00014 0.00025 0.00011 -0.05425 D40 -3.13402 0.00000 -0.00012 0.00008 -0.00004 -3.13406 D41 1.98367 0.00000 -0.00005 0.00024 0.00019 1.98386 D42 -1.09599 -0.00000 -0.00002 0.00007 0.00005 -1.09595 D43 -2.18725 0.00000 0.00014 0.00013 0.00026 -2.18699 D44 1.01627 -0.00000 0.00016 -0.00004 0.00012 1.01639 D45 0.10923 -0.00000 -0.00057 -0.00020 -0.00077 0.10846 D46 -3.01987 -0.00000 -0.00045 -0.00015 -0.00060 -3.02047 D47 -1.94599 -0.00001 -0.00049 -0.00029 -0.00079 -1.94678 D48 1.20809 -0.00001 -0.00038 -0.00025 -0.00062 1.20746 D49 2.23629 -0.00001 -0.00071 -0.00016 -0.00087 2.23542 D50 -0.89282 -0.00000 -0.00059 -0.00011 -0.00070 -0.89352 D51 -3.10550 -0.00000 -0.00006 -0.00010 -0.00016 -3.10565 D52 -0.03630 0.00000 -0.00029 0.00024 -0.00005 -0.03635 D53 -0.02399 0.00000 -0.00008 0.00007 -0.00001 -0.02401 D54 3.04520 0.00000 -0.00031 0.00040 0.00009 3.04529 D55 0.06226 0.00000 0.00016 0.00009 0.00025 0.06251 D56 -3.12515 0.00000 0.00010 0.00026 0.00036 -3.12479 D57 -3.01822 -0.00000 0.00019 -0.00008 0.00011 -3.01812 D58 0.07756 0.00000 0.00012 0.00009 0.00022 0.07777 D59 -3.13941 -0.00000 0.00001 -0.00017 -0.00016 -3.13957 D60 -0.06344 -0.00000 -0.00003 -0.00015 -0.00017 -0.06362 D61 0.07186 -0.00001 0.00023 -0.00050 -0.00027 0.07159 D62 -3.13536 -0.00001 0.00019 -0.00047 -0.00028 -3.13564 D63 -3.11190 0.00000 0.00005 0.00010 0.00015 -3.11174 D64 0.10109 0.00001 0.00013 0.00017 0.00030 0.10139 D65 0.09614 0.00000 0.00009 0.00007 0.00017 0.09631 D66 -2.97405 0.00000 0.00017 0.00015 0.00031 -2.97374 D67 -0.04192 0.00000 -0.00005 0.00009 0.00004 -0.04188 D68 3.02490 -0.00000 -0.00013 0.00001 -0.00012 3.02478 D69 3.05025 -0.00000 -0.00012 0.00000 -0.00012 3.05013 D70 -0.04445 -0.00000 -0.00006 -0.00017 -0.00023 -0.04468 D71 0.07832 -0.00000 0.00010 -0.00009 0.00001 0.07832 D72 -3.11880 0.00000 0.00008 0.00006 0.00014 -3.11866 D73 -3.07555 -0.00000 -0.00002 -0.00014 -0.00016 -3.07571 D74 0.01052 -0.00000 -0.00004 0.00001 -0.00003 0.01050 D75 0.00843 -0.00000 -0.00001 -0.00008 -0.00009 0.00834 D76 3.13755 -0.00000 0.00002 -0.00001 0.00001 3.13756 D77 -3.12171 -0.00000 -0.00004 -0.00013 -0.00017 -3.12188 D78 0.00741 -0.00000 -0.00002 -0.00005 -0.00007 0.00734 D79 -3.05467 -0.00001 -0.00060 -0.00029 -0.00089 -3.05556 D80 0.08618 -0.00001 -0.00058 -0.00031 -0.00089 0.08529 D81 0.10000 -0.00001 -0.00063 -0.00037 -0.00099 0.09901 D82 -3.04234 -0.00001 -0.00061 -0.00039 -0.00100 -3.04334 D83 -3.13854 -0.00000 -0.00000 -0.00003 -0.00003 -3.13857 D84 0.01099 -0.00000 -0.00005 -0.00007 -0.00012 0.01088 D85 0.00380 -0.00000 -0.00002 -0.00001 -0.00003 0.00377 D86 -3.12985 -0.00000 -0.00007 -0.00005 -0.00011 -3.12997 D87 3.13886 0.00000 0.00000 0.00002 0.00003 3.13889 D88 -0.00179 0.00000 -0.00000 0.00004 0.00004 -0.00175 D89 -0.00346 0.00000 0.00002 0.00000 0.00003 -0.00344 D90 3.13907 0.00000 0.00002 0.00002 0.00004 3.13911 D91 -0.00142 -0.00000 0.00001 -0.00001 -0.00000 -0.00142 D92 -3.14023 0.00000 -0.00001 0.00000 -0.00001 -3.14024 D93 3.13240 0.00000 0.00006 0.00002 0.00008 3.13248 D94 -0.00642 0.00000 0.00003 0.00004 0.00007 -0.00634 D95 -0.00135 0.00000 -0.00001 0.00004 0.00004 -0.00132 D96 3.14157 0.00000 -0.00003 0.00007 0.00005 -3.14157 D97 3.13747 0.00000 0.00002 0.00003 0.00005 3.13752 D98 -0.00279 0.00000 -0.00000 0.00006 0.00006 -0.00273 D99 0.00169 -0.00000 0.00001 -0.00005 -0.00004 0.00165 D100 -3.14073 -0.00000 0.00000 -0.00001 -0.00001 -3.14074 D101 -3.14124 -0.00000 0.00003 -0.00008 -0.00005 -3.14129 D102 -0.00048 -0.00000 0.00002 -0.00004 -0.00002 -0.00050 D103 0.00074 0.00000 -0.00001 0.00002 0.00001 0.00075 D104 3.14138 0.00000 -0.00001 0.00001 -0.00000 3.14138 D105 -3.14001 -0.00000 -0.00001 -0.00001 -0.00002 -3.14003 D106 0.00062 -0.00000 -0.00001 -0.00003 -0.00003 0.00059 Item Value Threshold Converged? Maximum Force 0.000050 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.006127 0.000006 NO RMS Displacement 0.001188 0.000004 NO Predicted change in Energy=-6.716028D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182015 5.343459 7.722806 2 9 0 -0.332027 7.426221 1.449746 3 9 0 2.958260 10.172081 4.812330 4 8 0 2.717669 5.928522 5.038202 5 1 0 1.767664 5.752744 5.007694 6 7 0 5.164899 6.081963 1.617011 7 7 0 4.922614 8.144245 2.519767 8 7 0 4.749847 7.188689 3.460720 9 7 0 1.882948 7.714625 8.752783 10 7 0 -0.100211 9.168524 15.949360 11 6 0 5.168651 7.429534 1.436942 12 6 0 4.893704 5.969190 2.902780 13 6 0 4.417943 7.539646 4.817853 14 6 0 2.918872 7.320979 5.137550 15 6 0 2.017469 8.108117 4.121699 16 6 0 1.204442 7.408422 3.224195 17 6 0 0.444726 8.114971 2.302312 18 6 0 0.412991 9.513329 2.295910 19 6 0 1.253250 10.171433 3.162867 20 6 0 2.057731 9.500966 4.037994 21 6 0 2.567710 7.838445 6.474725 22 6 0 2.204007 7.114950 7.599222 23 6 0 1.742134 5.491576 9.352713 24 6 0 1.633147 6.831752 9.734143 25 6 0 1.264314 7.310745 11.076144 26 6 0 1.094999 6.429176 12.152627 27 6 0 0.743959 6.902726 13.406937 28 6 0 0.557106 8.277728 13.604966 29 6 0 0.727189 9.168350 12.535675 30 6 0 1.077817 8.684514 11.285642 31 6 0 0.194868 8.769834 14.897976 32 1 0 5.363960 7.899055 0.482453 33 1 0 4.792122 5.053413 3.466742 34 1 0 1.194919 6.326044 3.178030 35 1 0 -0.313147 10.021894 1.663753 36 1 0 2.580985 8.915249 6.606274 37 1 0 1.573774 4.609806 9.955506 38 1 0 1.243222 5.362291 12.022687 39 1 0 0.615632 6.215696 14.236265 40 1 0 0.582855 10.232062 12.691376 41 1 0 1.211513 9.365079 10.452279 42 1 0 4.678350 8.586885 4.958232 43 1 0 5.000107 6.921064 5.506111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071746 0.000000 3 F 5.691135 5.447267 0.000000 4 O 2.799343 4.941737 4.256371 0.000000 5 H 2.776875 4.457378 4.581073 0.966612 0.000000 6 N 6.835474 5.661378 5.639892 4.209159 4.811062 7 N 6.513593 5.410338 3.636846 4.014191 4.675764 8 N 5.306977 5.470455 3.733263 2.864649 3.653558 9 N 2.602446 7.636992 4.766819 4.205358 4.229417 10 N 9.354992 14.605758 11.592878 11.725674 11.613637 11 C 7.265245 5.500694 4.878590 4.607540 5.208513 12 C 5.565738 5.616272 5.005659 3.049067 3.774869 13 C 4.273332 5.824021 3.010053 2.352702 3.202037 14 C 3.337228 4.917247 2.869861 1.410422 1.949745 15 C 4.542948 3.622768 2.371077 2.465947 2.528868 16 C 5.045515 2.347280 3.638112 2.787576 2.497870 17 C 6.330972 1.343351 4.104844 4.175156 3.827450 18 C 7.068838 2.372144 3.639330 5.067796 4.830208 19 C 6.705594 3.603343 2.372296 4.864535 4.815893 20 C 5.556811 4.088342 1.364164 3.768062 3.882477 21 C 2.816278 5.816255 2.891702 2.394555 2.672528 22 C 1.775933 6.659161 4.204963 2.868848 2.960072 23 C 1.694707 8.396540 6.633337 4.444952 4.352936 24 C 2.561592 8.535019 6.094093 4.903456 4.849916 25 C 3.994655 9.758544 7.091690 6.362352 6.285445 26 C 4.688679 10.843532 8.447547 7.314285 7.208337 27 C 6.067015 12.016914 9.458281 8.653342 8.539187 28 C 6.771268 12.217405 9.309380 9.142004 9.041796 29 C 6.317439 11.271859 8.101557 8.406581 8.331835 30 C 5.007565 10.015779 6.903093 7.022472 6.963031 31 C 8.195845 13.525451 10.550967 10.566586 10.459169 32 H 8.311351 5.796852 5.449943 5.625008 6.165858 33 H 5.001086 5.996281 5.601287 2.745661 3.465680 34 H 4.753401 2.555175 4.535671 2.436603 2.001094 35 H 8.051442 2.604549 4.542929 6.109702 5.808387 36 H 3.763443 6.106769 2.222656 3.376103 3.635710 37 H 2.427582 9.160362 7.701166 5.217987 5.081805 38 H 4.401212 10.887070 8.835422 7.160841 7.045397 39 H 6.755702 12.878607 10.485774 9.439566 9.311715 40 H 7.151394 11.622564 8.229551 9.035981 8.972571 41 H 4.956342 9.337414 5.959145 6.587159 6.557574 42 H 4.939065 6.225793 2.343681 3.304173 4.062868 43 H 3.917169 6.718701 3.901228 2.532509 3.473051 6 7 8 9 10 6 N 0.000000 7 N 2.264217 0.000000 8 N 2.190063 1.352157 0.000000 9 N 8.022221 6.947995 6.041659 0.000000 10 N 15.577691 14.374696 13.542855 7.605094 0.000000 11 C 1.359554 1.320552 2.080645 8.024878 15.536901 12 C 1.318888 2.208710 1.348767 6.806888 14.331370 13 C 3.595577 2.429286 1.440535 4.684068 12.123424 14 C 4.355915 3.397873 2.486308 3.781270 11.376446 15 C 4.503896 3.317734 2.957724 4.649718 12.062446 16 C 4.475237 3.855185 3.560073 5.578478 12.912393 17 C 5.184862 4.483260 4.553457 6.620978 13.698498 18 C 5.900492 4.718178 5.056585 6.862021 13.667442 19 C 5.866382 4.241144 4.605612 6.138371 12.896980 20 C 5.215863 3.514720 3.595463 5.044879 12.109826 21 C 5.781695 4.613109 3.777318 2.381970 9.932554 22 C 6.754317 5.852447 4.859417 1.339176 8.902325 23 C 8.479679 7.990072 6.829503 2.306879 7.773669 24 C 8.883878 8.036819 7.014062 1.343478 6.862503 25 C 10.305322 9.342883 8.376068 2.437998 5.390872 26 C 11.299728 10.506384 9.459600 3.719164 4.831949 27 C 12.618269 11.727446 10.726423 4.859796 3.508615 28 C 13.029359 11.914575 11.030449 5.061483 2.592637 29 C 12.183443 10.907282 10.122038 4.214187 3.512525 30 C 10.814802 9.587227 8.772155 2.829186 4.834488 31 C 14.432945 13.265105 12.412038 6.459604 1.162511 32 H 2.151435 2.098941 3.122792 8.974956 16.452779 33 H 2.149042 3.235279 2.135703 6.594510 14.024436 34 H 4.272832 4.199390 3.669003 5.786140 13.147772 35 H 6.747906 5.627746 6.073718 7.771787 14.312657 36 H 6.292604 4.772548 4.192789 2.556610 9.723488 37 H 9.197495 8.888037 7.675957 3.343954 7.714300 38 H 11.143409 10.563270 9.430770 4.078602 5.631251 39 H 13.414891 12.631141 11.582350 5.824213 3.488024 40 H 12.683059 11.254071 10.575015 4.851828 3.494589 41 H 10.221060 8.842367 8.132550 2.462338 5.654834 42 H 4.204179 2.490323 2.050026 4.793091 11.999076 43 H 3.982003 3.228069 2.077951 4.570262 11.837473 11 12 13 14 15 11 C 0.000000 12 C 2.087315 0.000000 13 C 3.465003 2.521941 0.000000 14 C 4.332181 3.274369 1.548301 0.000000 15 C 4.195038 3.785961 2.563214 1.569734 0.000000 16 C 4.348525 3.973078 3.589366 2.570572 1.398606 17 C 4.851202 4.975776 4.737657 3.845828 2.404940 18 C 5.262731 5.745086 5.127891 4.377300 2.807575 19 C 5.082046 5.565914 4.436278 3.846915 2.400138 20 C 4.553474 4.669571 3.166315 2.589001 1.395942 21 C 5.684308 4.654369 2.501573 1.476185 2.431505 22 C 6.845566 5.532071 3.580209 2.571636 3.621374 23 C 8.840595 7.194591 5.649734 4.743314 5.855391 24 C 9.038843 7.618580 5.694393 4.798031 5.768565 25 C 10.400586 9.043015 7.011703 6.164784 7.040408 26 C 11.507444 10.010066 8.128593 7.302954 8.256246 27 C 12.772479 11.332660 9.363556 8.560838 9.449362 28 C 13.040191 11.775916 9.626223 8.842535 9.596550 29 C 12.080230 10.972108 8.708567 7.934010 8.578107 30 C 10.738100 9.602414 7.368817 6.561078 7.248259 31 C 14.412994 13.183604 10.998028 10.236469 10.949333 32 H 1.081502 3.131055 4.451945 5.289855 4.948417 33 H 3.147668 1.080286 2.854271 3.382679 4.178383 34 H 4.476564 3.726140 3.814412 2.793140 2.177817 35 H 6.068104 6.713487 6.204282 5.459684 3.890477 36 H 5.968698 5.267238 2.909493 2.193858 2.672475 37 H 9.666434 7.912698 6.562678 5.689679 6.816770 38 H 11.477826 9.842106 8.168804 7.351828 8.400276 39 H 13.639138 12.116541 10.242896 9.450565 10.385127 40 H 12.471807 11.513996 9.162388 8.425655 8.944753 41 H 10.034021 9.060106 6.734995 5.944725 6.504288 42 H 3.738896 3.335204 1.088222 2.174957 2.830070 43 H 4.104277 2.773936 1.093279 2.151119 3.495973 16 17 18 19 20 16 C 0.000000 17 C 1.387894 0.000000 18 C 2.432847 1.398733 0.000000 19 C 2.764122 2.371350 1.375046 0.000000 20 C 2.401897 2.745061 2.395868 1.364758 0.000000 21 C 3.550966 4.689622 4.991047 4.258995 2.993612 22 C 4.497346 5.670306 6.089753 5.470583 4.289151 23 C 6.443768 7.633716 8.230406 7.775234 6.664911 24 C 6.549486 7.634862 8.000435 7.381021 6.304847 25 C 7.852785 8.848651 9.092229 8.414489 7.413645 26 C 8.982639 10.014663 10.350460 9.738857 8.729835 27 C 10.205685 11.174604 11.418393 10.764980 9.810909 28 C 10.437199 11.304384 11.377268 10.635232 9.760898 29 C 9.488350 10.291313 10.250392 9.440999 8.607646 30 C 8.162804 9.023603 9.052304 8.259612 7.359024 31 C 11.796180 12.615151 12.625864 11.865810 11.042827 32 H 5.005943 5.249511 5.514219 5.407981 5.112645 33 H 4.298411 5.443242 6.359126 6.229774 5.252042 34 H 1.083405 2.128364 3.398285 3.845862 3.400605 35 H 3.401219 2.149066 1.088824 2.173316 3.395505 36 H 3.950171 4.871153 4.861804 3.898452 2.685688 37 H 7.299260 8.493074 9.168499 8.784895 7.692503 38 H 9.033361 10.134127 10.608044 10.080891 9.030359 39 H 11.092114 12.085351 12.389009 11.776017 10.810985 40 H 9.898829 10.603481 10.421667 9.552256 8.808563 41 H 7.488241 8.280863 8.196705 7.333995 6.471291 42 H 4.057548 5.019979 5.112685 4.179167 2.924042 43 H 4.455528 5.695721 6.169835 5.485857 4.179574 21 22 23 24 25 21 C 0.000000 22 C 1.385720 0.000000 23 C 3.804232 2.433803 0.000000 24 C 3.537039 2.227997 1.397655 0.000000 25 C 4.811483 3.606985 2.551059 1.471882 0.000000 26 C 6.032702 4.736421 3.022813 2.510127 1.401659 27 C 7.228914 5.992189 4.407315 3.779564 2.422776 28 C 7.421309 6.335084 5.220018 4.269892 2.798238 29 C 6.472348 5.546712 4.967900 3.758861 2.422691 30 C 5.106911 4.161914 3.791093 2.479570 1.402110 31 C 8.800513 7.749006 6.625025 5.699998 4.228364 32 H 6.612867 7.826144 9.879023 10.032541 11.374511 33 H 4.663943 5.293927 6.643723 7.240299 8.685849 34 H 3.878158 4.602996 6.254797 6.590175 7.959564 35 H 6.017660 7.072212 9.157951 8.893608 9.921281 36 H 1.084890 2.090247 4.468572 3.875942 4.928265 37 H 4.850552 3.496429 1.081306 2.233735 2.940521 38 H 6.218158 4.854067 2.719263 2.747506 2.166301 39 H 8.166115 6.883454 5.063837 4.656604 3.406800 40 H 6.950956 6.186642 5.912935 4.627142 3.406971 41 H 4.471109 3.766704 4.061358 2.666691 2.147623 42 H 2.704572 3.906890 6.124848 5.929846 7.121308 43 H 2.774231 3.498125 5.239672 5.405613 6.718130 26 27 28 29 30 26 C 0.000000 27 C 1.385919 0.000000 28 C 2.411589 1.401699 0.000000 29 C 2.790177 2.427433 1.401969 0.000000 30 C 2.416300 2.790362 2.411613 1.385504 0.000000 31 C 3.718314 2.451692 1.430127 2.454108 3.719656 32 H 12.513095 13.761518 13.980329 12.976554 11.648900 33 H 9.539708 10.891053 11.450552 10.756483 9.387020 34 H 8.975746 10.255070 10.627176 9.790966 8.444493 35 H 11.176179 12.196272 12.099257 10.954886 9.813466 36 H 6.257056 7.326249 7.313290 6.217590 4.920289 37 H 2.892521 4.225926 5.273122 5.306063 4.314914 38 H 1.084942 2.130341 3.387349 3.874989 3.407017 39 H 2.148701 1.084557 2.157299 3.409196 3.874901 40 H 3.874852 3.409173 2.157482 1.084692 2.148483 41 H 3.394744 3.874505 3.398531 2.147979 1.084222 42 H 8.321985 9.470820 9.583644 8.565479 7.280761 43 H 7.724506 8.974307 9.336607 8.527772 7.203964 31 32 33 34 35 31 C 0.000000 32 H 15.339006 0.000000 33 H 12.869329 4.163011 0.000000 34 H 12.013715 5.207822 3.826593 0.000000 35 H 13.303022 6.175068 7.348493 4.269263 0.000000 36 H 8.629428 6.802851 5.446059 4.514202 5.833453 37 H 6.605697 10.720234 7.256625 7.001656 10.079897 38 H 4.580141 12.513699 9.267917 8.897140 11.464803 39 H 2.671802 14.647446 11.609332 11.073948 13.168821 40 H 2.675393 13.317646 11.385525 10.302201 11.065959 41 H 4.599142 10.899059 8.955944 7.883572 8.943947 42 H 10.905668 4.579932 3.837044 4.518276 6.150438 43 H 10.710528 5.130887 2.773158 4.500386 7.253243 36 37 38 39 40 36 H 0.000000 37 H 5.546951 0.000000 38 H 6.614428 2.224575 0.000000 39 H 8.328684 4.671383 2.453997 0.000000 40 H 6.538730 6.330613 4.959627 4.303365 0.000000 41 H 4.107257 4.794855 4.299942 4.959056 2.482020 42 H 2.687528 7.101288 8.491444 10.402409 8.903999 43 H 3.322542 6.072791 7.681778 9.794731 9.061062 41 42 43 41 H 0.000000 42 H 6.542866 0.000000 43 H 6.692625 1.782879 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156345 0.0582941 0.0551722 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2157438544 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.001012 -0.000675 0.000418 Rot= 1.000000 0.000012 -0.000004 -0.000041 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37361523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3054. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2078 664. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3054. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3258 1126. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289392 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002449 0.000016829 0.000011523 2 9 -0.000006241 -0.000005418 -0.000009919 3 9 -0.000014745 -0.000014386 -0.000012995 4 8 0.000026907 0.000047528 -0.000014120 5 1 -0.000023029 -0.000005143 0.000001100 6 7 0.000027730 0.000005553 -0.000011141 7 7 0.000025305 0.000003342 0.000013354 8 7 0.000001930 -0.000000285 -0.000027256 9 7 -0.000001094 0.000004577 -0.000003721 10 7 0.000019190 0.000000344 -0.000000987 11 6 -0.000039724 -0.000009499 -0.000002265 12 6 -0.000011990 0.000011290 0.000021734 13 6 -0.000016212 0.000004163 0.000003067 14 6 -0.000001981 -0.000065409 0.000038921 15 6 -0.000015276 0.000028009 -0.000019528 16 6 0.000000538 -0.000004280 -0.000003664 17 6 0.000009483 0.000016540 0.000015729 18 6 0.000003144 -0.000007385 0.000001245 19 6 -0.000015040 -0.000010546 -0.000011795 20 6 0.000031636 0.000005879 0.000031039 21 6 0.000008035 0.000005185 -0.000030713 22 6 -0.000007079 -0.000017971 0.000009190 23 6 0.000001103 0.000003430 -0.000006479 24 6 -0.000003495 -0.000005059 0.000012719 25 6 0.000003391 0.000009155 -0.000003579 26 6 -0.000002337 0.000003388 -0.000006850 27 6 0.000002170 0.000010730 0.000001526 28 6 0.000018813 -0.000004832 -0.000009727 29 6 -0.000000283 -0.000002516 0.000012314 30 6 0.000005953 -0.000015706 -0.000007024 31 6 -0.000035369 0.000000526 0.000008223 32 1 0.000000963 0.000000956 -0.000004001 33 1 -0.000001137 -0.000004783 0.000000843 34 1 -0.000002838 -0.000001744 0.000001136 35 1 -0.000003135 0.000001792 0.000000872 36 1 0.000001587 0.000004084 0.000003731 37 1 0.000003143 -0.000006496 0.000000072 38 1 -0.000001057 -0.000005042 -0.000001422 39 1 0.000001128 -0.000001795 0.000003256 40 1 0.000000737 0.000001764 0.000001375 41 1 0.000000103 0.000002272 -0.000002507 42 1 0.000000956 0.000005674 -0.000001279 43 1 0.000005669 -0.000004717 -0.000002000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065409 RMS 0.000014072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041407 RMS 0.000006610 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= -4.81D-08 DEPred=-6.72D-08 R= 7.16D-01 Trust test= 7.16D-01 RLast= 3.53D-03 DXMaxT set to 9.82D-02 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00203 0.00237 0.00916 0.01140 0.01179 Eigenvalues --- 0.01331 0.01469 0.01553 0.01692 0.01747 Eigenvalues --- 0.01784 0.01827 0.01985 0.02015 0.02044 Eigenvalues --- 0.02063 0.02071 0.02094 0.02128 0.02137 Eigenvalues --- 0.02171 0.02172 0.02189 0.02203 0.02206 Eigenvalues --- 0.02246 0.02276 0.02294 0.02325 0.02326 Eigenvalues --- 0.02454 0.02499 0.02509 0.03187 0.04403 Eigenvalues --- 0.04480 0.05504 0.06511 0.07322 0.07442 Eigenvalues --- 0.08172 0.08406 0.09450 0.12714 0.13635 Eigenvalues --- 0.15658 0.15854 0.15981 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16008 0.16053 0.16071 Eigenvalues --- 0.16503 0.17416 0.20029 0.22024 0.22321 Eigenvalues --- 0.22904 0.23148 0.23526 0.23687 0.23731 Eigenvalues --- 0.23892 0.24162 0.24690 0.24921 0.24944 Eigenvalues --- 0.24998 0.25128 0.25272 0.25754 0.25862 Eigenvalues --- 0.27119 0.27646 0.28980 0.33029 0.34225 Eigenvalues --- 0.34309 0.34389 0.34951 0.35128 0.35312 Eigenvalues --- 0.35357 0.35382 0.35453 0.35511 0.35600 Eigenvalues --- 0.35803 0.35833 0.36033 0.36430 0.38252 Eigenvalues --- 0.39781 0.41032 0.41605 0.42198 0.42346 Eigenvalues --- 0.43642 0.44146 0.44614 0.45369 0.45554 Eigenvalues --- 0.46336 0.46569 0.46625 0.46996 0.48453 Eigenvalues --- 0.48944 0.49820 0.51518 0.51958 0.52190 Eigenvalues --- 0.53569 0.54069 0.55460 0.56387 0.57117 Eigenvalues --- 0.59918 0.65428 1.26350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-9.23449186D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.98091 0.48514 -0.33447 -0.17230 0.03382 RFO-DIIS coefs: 0.00690 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00069531 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35603 -0.00001 -0.00001 -0.00004 -0.00005 3.35597 R2 3.20253 -0.00001 -0.00003 -0.00001 -0.00004 3.20249 R3 2.53857 0.00001 -0.00000 0.00002 0.00002 2.53858 R4 2.57790 -0.00002 0.00001 -0.00006 -0.00005 2.57784 R5 1.82663 0.00002 -0.00005 0.00004 -0.00001 1.82662 R6 2.66531 -0.00004 0.00005 -0.00010 -0.00005 2.66526 R7 2.56918 -0.00000 0.00001 -0.00000 0.00001 2.56919 R8 2.49234 0.00001 0.00001 0.00002 0.00003 2.49237 R9 2.55521 -0.00001 0.00001 -0.00001 0.00000 2.55521 R10 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R11 2.54880 -0.00001 -0.00001 -0.00003 -0.00003 2.54877 R12 2.72222 0.00001 0.00001 0.00001 0.00003 2.72224 R13 2.53068 0.00000 -0.00000 -0.00000 -0.00000 2.53067 R14 2.53880 0.00000 0.00001 0.00002 0.00002 2.53883 R15 2.19683 -0.00001 0.00000 -0.00000 0.00000 2.19683 R16 2.04374 0.00000 -0.00000 0.00001 0.00001 2.04375 R17 2.04145 0.00001 -0.00001 0.00002 0.00001 2.04145 R18 2.92587 0.00000 -0.00002 0.00001 -0.00001 2.92585 R19 2.05644 0.00001 -0.00000 0.00001 0.00000 2.05645 R20 2.06600 0.00000 -0.00001 0.00001 0.00000 2.06600 R21 2.96637 0.00001 -0.00005 0.00007 0.00002 2.96639 R22 2.78959 -0.00001 -0.00002 -0.00002 -0.00004 2.78954 R23 2.64298 0.00000 0.00001 -0.00001 0.00000 2.64298 R24 2.63795 -0.00001 0.00001 -0.00000 0.00000 2.63795 R25 2.62274 -0.00000 -0.00000 -0.00001 -0.00001 2.62273 R26 2.04734 0.00000 -0.00000 0.00001 0.00000 2.04734 R27 2.64322 -0.00001 0.00002 -0.00002 -0.00000 2.64322 R28 2.59846 -0.00001 0.00002 -0.00002 -0.00001 2.59845 R29 2.05758 0.00000 -0.00000 0.00000 0.00000 2.05758 R30 2.57902 0.00001 0.00000 0.00001 0.00001 2.57903 R31 2.61863 0.00002 -0.00001 0.00004 0.00002 2.61865 R32 2.05015 0.00000 0.00001 0.00001 0.00001 2.05016 R33 2.64118 0.00000 0.00001 -0.00001 0.00000 2.64119 R34 2.04337 0.00000 -0.00001 0.00001 0.00001 2.04338 R35 2.78145 -0.00001 0.00001 -0.00002 -0.00002 2.78144 R36 2.64875 -0.00000 0.00000 -0.00001 -0.00000 2.64875 R37 2.64960 -0.00001 -0.00000 -0.00002 -0.00002 2.64958 R38 2.61901 0.00001 0.00001 0.00001 0.00002 2.61903 R39 2.05024 0.00000 -0.00001 0.00001 0.00000 2.05024 R40 2.64883 -0.00001 -0.00000 -0.00001 -0.00001 2.64881 R41 2.04952 0.00000 -0.00001 0.00001 -0.00000 2.04952 R42 2.64934 -0.00001 0.00000 -0.00001 -0.00001 2.64933 R43 2.70255 0.00001 -0.00001 0.00003 0.00002 2.70257 R44 2.61822 0.00001 0.00000 0.00002 0.00002 2.61824 R45 2.04977 0.00000 -0.00001 0.00000 -0.00000 2.04977 R46 2.04888 0.00000 -0.00000 0.00001 0.00001 2.04889 A1 1.55376 0.00001 -0.00001 0.00002 0.00002 1.55377 A2 1.89860 0.00000 0.00002 0.00000 0.00003 1.89862 A3 1.78692 -0.00000 -0.00000 0.00000 0.00000 1.78692 A4 1.78436 -0.00000 0.00002 -0.00001 0.00001 1.78437 A5 1.91502 0.00001 -0.00002 0.00003 0.00001 1.91503 A6 2.10932 0.00000 0.00000 0.00002 0.00002 2.10934 A7 2.25825 -0.00001 0.00001 -0.00005 -0.00004 2.25821 A8 1.96008 0.00000 -0.00000 0.00000 0.00000 1.96008 A9 2.01234 0.00000 -0.00001 -0.00000 -0.00001 2.01233 A10 2.15041 -0.00000 0.00000 -0.00001 -0.00000 2.15041 A11 2.12041 -0.00000 0.00001 0.00001 0.00002 2.12043 A12 1.92613 -0.00000 0.00001 -0.00002 -0.00001 1.92612 A13 2.21525 -0.00000 0.00002 0.00001 0.00002 2.21527 A14 2.14181 0.00000 -0.00003 0.00001 -0.00002 2.14179 A15 1.96405 0.00000 0.00000 0.00000 0.00001 1.96406 A16 1.87638 -0.00000 -0.00003 0.00000 -0.00002 1.87636 A17 1.90981 -0.00001 0.00004 -0.00006 -0.00002 1.90978 A18 1.91874 -0.00000 0.00001 0.00001 0.00002 1.91876 A19 1.88143 0.00000 0.00000 0.00003 0.00003 1.88146 A20 1.91332 0.00000 -0.00003 0.00001 -0.00001 1.91330 A21 1.83693 0.00000 0.00003 -0.00002 0.00001 1.83695 A22 1.94718 -0.00000 0.00010 -0.00012 -0.00002 1.94716 A23 1.95622 0.00001 -0.00011 0.00016 0.00006 1.95627 A24 1.93001 -0.00000 0.00005 -0.00005 -0.00000 1.93000 A25 1.94749 -0.00000 0.00002 0.00001 0.00003 1.94753 A26 1.84817 -0.00000 -0.00009 0.00001 -0.00008 1.84809 A27 2.09235 -0.00000 0.00009 -0.00009 -0.00001 2.09235 A28 2.12067 -0.00001 -0.00004 0.00005 0.00001 2.12068 A29 2.06856 0.00001 -0.00004 0.00004 0.00000 2.06856 A30 2.08262 -0.00000 0.00002 -0.00000 0.00001 2.08263 A31 2.13207 0.00000 0.00004 -0.00003 0.00002 2.13208 A32 2.06631 0.00000 -0.00006 0.00003 -0.00002 2.06628 A33 2.06810 0.00000 -0.00001 0.00001 -0.00000 2.06810 A34 2.09042 -0.00000 0.00002 -0.00000 0.00002 2.09043 A35 2.12281 0.00000 -0.00001 0.00000 -0.00001 2.12280 A36 2.05074 -0.00000 0.00002 -0.00003 -0.00000 2.05073 A37 2.07686 0.00000 -0.00003 0.00002 -0.00001 2.07686 A38 2.15321 -0.00000 0.00000 0.00000 0.00001 2.15321 A39 2.12866 0.00001 -0.00006 0.00007 0.00002 2.12868 A40 2.06675 0.00000 -0.00006 0.00007 0.00002 2.06677 A41 2.10763 0.00001 0.00000 0.00001 0.00001 2.10765 A42 2.10788 -0.00001 0.00006 -0.00009 -0.00003 2.10785 A43 2.23253 0.00002 -0.00003 0.00009 0.00006 2.23259 A44 2.04301 -0.00001 -0.00000 -0.00001 -0.00001 2.04300 A45 2.00758 -0.00001 0.00003 -0.00008 -0.00005 2.00753 A46 1.96466 -0.00000 0.00001 -0.00001 0.00000 1.96466 A47 2.19017 0.00001 -0.00003 0.00004 0.00001 2.19017 A48 2.12721 -0.00001 0.00002 -0.00003 -0.00001 2.12720 A49 1.94606 -0.00000 0.00002 -0.00001 0.00001 1.94607 A50 2.10052 -0.00000 -0.00001 -0.00002 -0.00004 2.10048 A51 2.23655 0.00001 -0.00000 0.00003 0.00003 2.23658 A52 2.00015 -0.00000 -0.00002 -0.00000 -0.00003 2.00012 A53 2.09294 -0.00001 0.00001 -0.00002 -0.00001 2.09293 A54 2.19003 0.00001 0.00001 0.00003 0.00004 2.19007 A55 2.12449 0.00000 0.00000 -0.00000 0.00000 2.12449 A56 2.08107 -0.00000 -0.00000 0.00000 -0.00000 2.08107 A57 2.07763 -0.00000 -0.00000 0.00000 0.00000 2.07763 A58 2.10688 -0.00000 0.00000 -0.00000 -0.00000 2.10687 A59 2.10597 -0.00000 0.00001 -0.00000 0.00001 2.10598 A60 2.07031 0.00000 -0.00001 0.00001 -0.00000 2.07030 A61 2.09071 0.00000 -0.00000 0.00000 -0.00000 2.09071 A62 2.10085 0.00000 -0.00000 0.00000 -0.00000 2.10085 A63 2.09162 -0.00000 0.00001 -0.00001 0.00000 2.09162 A64 2.09352 -0.00000 0.00001 -0.00000 0.00000 2.09352 A65 2.09329 0.00000 -0.00000 0.00000 0.00000 2.09329 A66 2.09638 0.00000 -0.00000 -0.00000 -0.00000 2.09637 A67 2.09092 0.00000 -0.00001 -0.00000 -0.00001 2.09091 A68 2.09134 -0.00000 0.00001 -0.00000 0.00000 2.09135 A69 2.10092 0.00000 -0.00000 0.00000 0.00000 2.10092 A70 2.10670 0.00000 0.00000 0.00000 0.00001 2.10671 A71 2.07575 0.00000 0.00000 0.00000 0.00000 2.07575 A72 2.10073 -0.00000 -0.00001 -0.00000 -0.00001 2.10072 A73 3.14043 0.00000 -0.00004 0.00003 -0.00001 3.14042 A74 3.14089 0.00003 0.00041 0.00014 0.00055 3.14144 D1 -0.00514 0.00000 0.00007 -0.00002 0.00005 -0.00509 D2 3.08552 0.00000 0.00013 -0.00004 0.00009 3.08561 D3 -0.00169 -0.00000 -0.00008 0.00005 -0.00002 -0.00171 D4 3.12954 0.00000 0.00002 0.00006 0.00007 3.12962 D5 -2.89620 0.00000 0.00057 -0.00016 0.00041 -2.89579 D6 -0.80235 -0.00000 0.00070 -0.00030 0.00040 -0.80195 D7 1.26693 -0.00000 0.00058 -0.00025 0.00033 1.26726 D8 0.00259 0.00002 -0.00009 0.00029 0.00020 0.00279 D9 3.13737 -0.00000 0.00001 -0.00002 -0.00002 3.13736 D10 -0.00497 -0.00001 0.00006 -0.00018 -0.00012 -0.00508 D11 3.13605 -0.00001 0.00005 -0.00010 -0.00005 3.13600 D12 -0.00391 0.00001 -0.00003 0.00014 0.00011 -0.00380 D13 -3.11175 0.00001 -0.00002 0.00016 0.00014 -3.11161 D14 0.00080 -0.00002 0.00008 -0.00027 -0.00019 0.00061 D15 -3.13411 0.00000 -0.00002 0.00004 0.00002 -3.13410 D16 0.00590 -0.00000 -0.00002 0.00003 0.00001 0.00591 D17 -3.13514 -0.00000 -0.00001 -0.00004 -0.00005 -3.13519 D18 3.11000 0.00000 -0.00003 0.00001 -0.00002 3.10998 D19 -0.03104 -0.00000 -0.00002 -0.00006 -0.00008 -0.03113 D20 1.78774 -0.00000 -0.00005 -0.00002 -0.00007 1.78767 D21 -0.32751 -0.00000 -0.00005 -0.00003 -0.00008 -0.32759 D22 -2.40430 0.00000 -0.00002 -0.00002 -0.00004 -2.40434 D23 -1.31274 -0.00000 -0.00004 0.00001 -0.00003 -1.31277 D24 2.85520 -0.00000 -0.00004 -0.00001 -0.00005 2.85515 D25 0.77841 0.00000 -0.00001 0.00001 -0.00000 0.77841 D26 0.01080 -0.00000 -0.00005 -0.00002 -0.00007 0.01073 D27 -3.08196 -0.00000 -0.00010 -0.00001 -0.00011 -3.08207 D28 -0.01238 0.00000 -0.00001 0.00007 0.00005 -0.01233 D29 3.14083 0.00000 -0.00000 0.00001 0.00001 3.14083 D30 1.13671 -0.00001 0.00014 -0.00015 -0.00000 1.13671 D31 -0.96847 -0.00000 -0.00002 0.00004 0.00002 -0.96845 D32 -3.02075 0.00001 0.00004 0.00005 0.00009 -3.02065 D33 -3.05561 -0.00001 0.00012 -0.00013 -0.00001 -3.05562 D34 1.12240 -0.00000 -0.00005 0.00005 0.00001 1.12241 D35 -0.92988 0.00001 0.00002 0.00006 0.00009 -0.92979 D36 -0.97081 -0.00000 0.00010 -0.00009 0.00000 -0.97080 D37 -3.07598 0.00000 -0.00007 0.00009 0.00002 -3.07596 D38 1.15492 0.00001 -0.00000 0.00010 0.00010 1.15503 D39 -0.05425 0.00000 0.00004 0.00001 0.00005 -0.05420 D40 -3.13406 0.00000 0.00003 -0.00004 -0.00001 -3.13406 D41 1.98386 0.00000 0.00018 -0.00013 0.00005 1.98391 D42 -1.09595 0.00000 0.00017 -0.00017 -0.00000 -1.09595 D43 -2.18699 -0.00001 0.00017 -0.00013 0.00004 -2.18695 D44 1.01639 -0.00001 0.00016 -0.00017 -0.00001 1.01637 D45 0.10846 0.00000 -0.00040 0.00006 -0.00033 0.10813 D46 -3.02047 0.00000 -0.00029 0.00003 -0.00025 -3.02073 D47 -1.94678 -0.00001 -0.00038 -0.00003 -0.00041 -1.94719 D48 1.20746 -0.00001 -0.00027 -0.00006 -0.00033 1.20713 D49 2.23542 0.00000 -0.00039 0.00002 -0.00037 2.23505 D50 -0.89352 0.00000 -0.00028 -0.00001 -0.00030 -0.89381 D51 -3.10565 0.00000 -0.00007 0.00000 -0.00007 -3.10572 D52 -0.03635 0.00000 -0.00006 0.00008 0.00002 -0.03634 D53 -0.02401 -0.00000 -0.00006 0.00004 -0.00002 -0.02402 D54 3.04529 0.00000 -0.00005 0.00012 0.00007 3.04536 D55 0.06251 0.00000 0.00012 0.00003 0.00015 0.06266 D56 -3.12479 0.00000 0.00016 0.00001 0.00017 -3.12462 D57 -3.01812 0.00000 0.00011 -0.00001 0.00010 -3.01802 D58 0.07777 0.00000 0.00015 -0.00003 0.00012 0.07789 D59 -3.13957 -0.00000 -0.00000 -0.00011 -0.00011 -3.13968 D60 -0.06362 -0.00000 -0.00007 -0.00002 -0.00009 -0.06371 D61 0.07159 -0.00000 -0.00001 -0.00018 -0.00019 0.07140 D62 -3.13564 -0.00000 -0.00008 -0.00009 -0.00018 -3.13582 D63 -3.11174 0.00000 0.00004 0.00007 0.00011 -3.11164 D64 0.10139 0.00000 0.00008 0.00010 0.00019 0.10158 D65 0.09631 0.00000 0.00011 -0.00002 0.00010 0.09641 D66 -2.97374 0.00000 0.00016 0.00002 0.00017 -2.97357 D67 -0.04188 0.00000 -0.00002 0.00004 0.00001 -0.04187 D68 3.02478 -0.00000 -0.00007 -0.00000 -0.00007 3.02471 D69 3.05013 -0.00000 -0.00007 -0.00003 -0.00010 3.05003 D70 -0.04468 -0.00000 -0.00011 -0.00001 -0.00012 -0.04481 D71 0.07832 0.00000 0.00003 0.00004 0.00007 0.07839 D72 -3.11866 0.00000 0.00009 0.00002 0.00011 -3.11855 D73 -3.07571 0.00000 -0.00008 0.00007 -0.00001 -3.07572 D74 0.01050 0.00000 -0.00002 0.00005 0.00003 0.01053 D75 0.00834 0.00000 0.00007 -0.00008 -0.00001 0.00832 D76 3.13756 0.00000 0.00006 -0.00002 0.00004 3.13760 D77 -3.12188 -0.00000 -0.00004 -0.00008 -0.00012 -3.12200 D78 0.00734 -0.00000 -0.00004 -0.00002 -0.00007 0.00728 D79 -3.05556 -0.00001 -0.00039 -0.00025 -0.00064 -3.05619 D80 0.08529 -0.00001 -0.00039 -0.00023 -0.00063 0.08466 D81 0.09901 -0.00001 -0.00038 -0.00031 -0.00069 0.09832 D82 -3.04334 -0.00001 -0.00038 -0.00030 -0.00068 -3.04402 D83 -3.13857 -0.00000 -0.00002 -0.00001 -0.00002 -3.13859 D84 0.01088 -0.00000 -0.00005 -0.00003 -0.00008 0.01080 D85 0.00377 -0.00000 -0.00001 -0.00002 -0.00003 0.00374 D86 -3.12997 -0.00000 -0.00005 -0.00004 -0.00009 -3.13006 D87 3.13889 0.00000 0.00001 0.00001 0.00002 3.13890 D88 -0.00175 0.00000 0.00002 0.00000 0.00002 -0.00173 D89 -0.00344 0.00000 0.00001 0.00002 0.00003 -0.00341 D90 3.13911 0.00000 0.00002 0.00002 0.00003 3.13914 D91 -0.00142 0.00000 0.00001 0.00001 0.00002 -0.00140 D92 -3.14024 -0.00000 -0.00001 -0.00000 -0.00001 -3.14025 D93 3.13248 0.00000 0.00004 0.00003 0.00007 3.13255 D94 -0.00634 0.00000 0.00002 0.00002 0.00005 -0.00630 D95 -0.00132 -0.00000 -0.00001 0.00001 -0.00000 -0.00132 D96 -3.14157 -0.00000 -0.00002 -0.00001 -0.00002 -3.14159 D97 3.13752 0.00000 0.00001 0.00002 0.00003 3.13755 D98 -0.00273 -0.00000 0.00000 0.00000 0.00001 -0.00272 D99 0.00165 0.00000 0.00000 -0.00001 -0.00000 0.00165 D100 -3.14074 0.00000 0.00000 -0.00001 -0.00000 -3.14075 D101 -3.14129 0.00000 0.00002 0.00000 0.00002 -3.14127 D102 -0.00050 0.00000 0.00002 0.00000 0.00002 -0.00048 D103 0.00075 -0.00000 -0.00001 -0.00001 -0.00001 0.00074 D104 3.14138 -0.00000 -0.00001 -0.00000 -0.00001 3.14136 D105 -3.14003 0.00000 -0.00001 -0.00000 -0.00001 -3.14004 D106 0.00059 0.00000 -0.00001 -0.00000 -0.00001 0.00058 Item Value Threshold Converged? Maximum Force 0.000041 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.003880 0.000006 NO RMS Displacement 0.000695 0.000004 NO Predicted change in Energy=-3.958923D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182054 5.343351 7.722847 2 9 0 -0.332217 7.425714 1.450319 3 9 0 2.958256 10.171994 4.812354 4 8 0 2.718284 5.928403 5.038190 5 1 0 1.768315 5.752493 5.007439 6 7 0 5.164979 6.082391 1.616652 7 7 0 4.922450 8.144590 2.519519 8 7 0 4.750041 7.188968 3.460471 9 7 0 1.883219 7.714532 8.752790 10 7 0 -0.100032 9.168895 15.949234 11 6 0 5.168294 7.429967 1.436590 12 6 0 4.894028 5.969525 2.902482 13 6 0 4.418279 7.539780 4.817691 14 6 0 2.919298 7.320856 5.137601 15 6 0 2.017613 8.107910 4.121916 16 6 0 1.204524 7.408126 3.224536 17 6 0 0.444493 8.114578 2.302848 18 6 0 0.412425 9.512926 2.296605 19 6 0 1.252747 10.171129 3.163420 20 6 0 2.057630 9.500772 4.038273 21 6 0 2.568190 7.838268 6.474786 22 6 0 2.204309 7.114811 7.599265 23 6 0 1.741948 5.491506 9.352670 24 6 0 1.633107 6.831692 9.734116 25 6 0 1.264188 7.310757 11.076057 26 6 0 1.093816 6.429153 12.152342 27 6 0 0.742738 6.902789 13.406619 28 6 0 0.556899 8.277899 13.604796 29 6 0 0.728023 9.168553 12.535704 30 6 0 1.078683 8.684627 11.285703 31 6 0 0.194597 8.770092 14.897767 32 1 0 5.363320 7.899551 0.482070 33 1 0 4.792768 5.053723 3.466468 34 1 0 1.195112 6.325745 3.178349 35 1 0 -0.314046 10.021379 1.664739 36 1 0 2.581585 8.915069 6.606393 37 1 0 1.573451 4.609725 9.955416 38 1 0 1.241176 5.362163 12.022274 39 1 0 0.613578 6.215730 14.235794 40 1 0 0.584467 10.232352 12.691520 41 1 0 1.213169 9.365220 10.452487 42 1 0 4.678566 8.587049 4.958087 43 1 0 5.000675 6.921247 5.505800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071238 0.000000 3 F 5.691155 5.447251 0.000000 4 O 2.799503 4.941691 4.256365 0.000000 5 H 2.777052 4.457018 4.581048 0.966608 0.000000 6 N 6.835908 5.661392 5.639769 4.209151 4.810779 7 N 6.513934 5.410315 3.636690 4.014166 4.675515 8 N 5.307421 5.470476 3.733166 2.864657 3.653390 9 N 2.602418 7.636600 4.766745 4.205454 4.229711 10 N 9.355006 14.605174 11.592645 11.725808 11.614017 11 C 7.265578 5.500530 4.878398 4.607468 5.208141 12 C 5.566222 5.616307 5.005554 3.049066 3.774656 13 C 4.273750 5.824038 3.010024 2.352687 3.201984 14 C 3.337297 4.917255 2.869893 1.410395 1.949734 15 C 4.542745 3.622778 2.371067 2.465917 2.528693 16 C 5.045162 2.347281 3.638091 2.787541 2.497543 17 C 6.330498 1.343360 4.104825 4.175114 3.827109 18 C 7.068313 2.372161 3.639316 5.067749 4.829899 19 C 6.705179 3.603350 2.372287 4.864492 4.815658 20 C 5.556592 4.088366 1.364136 3.768038 3.882342 21 C 2.816269 5.816170 2.891730 2.394561 2.672707 22 C 1.775904 6.658842 4.204959 2.868944 2.960332 23 C 1.694687 8.395860 6.633312 4.445093 4.353141 24 C 2.561582 8.534440 6.094044 4.903597 4.850199 25 C 3.994644 9.757898 7.091581 6.362479 6.285735 26 C 4.688672 10.842509 8.447509 7.314424 7.208499 27 C 6.067020 12.015910 9.458203 8.653486 8.539392 28 C 6.771264 12.216712 9.309197 9.142126 9.042110 29 C 6.317434 11.271529 8.101294 8.406690 8.332254 30 C 5.007543 10.015502 6.902847 7.022569 6.963447 31 C 8.195853 13.524745 10.550767 10.566714 10.459497 32 H 8.311647 5.796651 5.449742 5.624932 6.165459 33 H 5.001647 5.996388 5.601209 2.745698 3.465571 34 H 4.753064 2.555143 4.535668 2.436584 2.000688 35 H 8.050785 2.604569 4.542921 6.109635 5.808034 36 H 3.763411 6.106842 2.222682 3.376110 3.635924 37 H 2.427543 9.159587 7.701142 5.218109 5.081965 38 H 4.401213 10.885773 8.835484 7.161000 7.045435 39 H 6.755711 12.877382 10.485740 9.439718 9.311850 40 H 7.151385 11.622483 8.229202 9.036072 8.973055 41 H 4.956319 9.337501 5.958801 6.587237 6.558088 42 H 4.939438 6.225840 2.343662 3.304167 4.062844 43 H 3.917867 6.718717 3.901243 2.532530 3.473111 6 7 8 9 10 6 N 0.000000 7 N 2.264212 0.000000 8 N 2.190058 1.352157 0.000000 9 N 8.022363 6.948060 6.041815 0.000000 10 N 15.577861 14.374692 13.542988 7.605081 0.000000 11 C 1.359557 1.320553 2.080651 8.024929 15.536922 12 C 1.318905 2.208705 1.348750 6.807065 14.331585 13 C 3.595580 2.429316 1.440549 4.684237 12.123547 14 C 4.355911 3.397868 2.486319 3.781274 11.376423 15 C 4.503886 3.317695 2.957724 4.649495 12.062154 16 C 4.475273 3.855179 3.560111 5.578181 12.912014 17 C 5.184943 4.483296 4.553525 6.620554 13.697881 18 C 5.900651 4.718301 5.056707 6.861471 13.666574 19 C 5.866501 4.241249 4.605713 6.137868 12.896182 20 C 5.215860 3.514689 3.595465 5.044576 12.109361 21 C 5.781685 4.613080 3.777322 2.381974 9.932529 22 C 6.754489 5.852568 4.859616 1.339173 8.902316 23 C 8.480109 7.990394 6.829935 2.306871 7.773721 24 C 8.884188 8.037032 7.014382 1.343489 6.862505 25 C 10.305601 9.343046 8.376345 2.437992 5.390883 26 C 11.300238 10.506780 9.460123 3.719181 4.831962 27 C 12.618740 11.727788 10.726893 4.859809 3.508616 28 C 13.029592 11.914662 11.030664 5.061469 2.592647 29 C 12.183460 10.907139 10.122018 4.214154 3.512529 30 C 10.814804 9.587083 8.772122 2.829136 4.834502 31 C 14.433172 13.265175 12.412242 6.459597 1.162512 32 H 2.151439 2.098955 3.122805 8.974974 16.452739 33 H 2.149073 3.235272 2.135681 6.594739 14.024749 34 H 4.272934 4.199441 3.669097 5.785898 13.147486 35 H 6.748160 5.627955 6.073894 7.771100 14.311510 36 H 6.292496 4.772402 4.192667 2.556565 9.723383 37 H 9.197978 8.888398 7.676427 3.343963 7.714430 38 H 11.144144 10.563902 9.431534 4.078650 5.631257 39 H 13.415505 12.631626 11.582966 5.824236 3.488022 40 H 12.682900 11.253730 10.574803 4.851779 3.494593 41 H 10.220849 8.841984 8.132270 2.462256 5.654845 42 H 4.204176 2.490353 2.050023 4.793227 11.999119 43 H 3.981978 3.228089 2.077947 4.570643 11.837839 11 12 13 14 15 11 C 0.000000 12 C 2.087331 0.000000 13 C 3.465028 2.521917 0.000000 14 C 4.332132 3.274357 1.548294 0.000000 15 C 4.194922 3.785958 2.563215 1.569747 0.000000 16 C 4.348414 3.973126 3.589386 2.570580 1.398607 17 C 4.851122 4.975859 4.737699 3.845839 2.404945 18 C 5.262760 5.745220 5.127967 4.377310 2.807572 19 C 5.082069 5.566013 4.436350 3.846926 2.400127 20 C 4.553374 4.669570 3.166329 2.589020 1.395945 21 C 5.684247 4.654361 2.501577 1.476162 2.431428 22 C 6.845662 5.532273 3.580421 2.571664 3.621196 23 C 8.840916 7.195070 5.650151 4.743361 5.855113 24 C 9.039050 7.618935 5.694718 4.798075 5.768307 25 C 10.400749 9.043339 7.011982 6.164800 7.040113 26 C 11.507838 10.010633 8.129124 7.303020 8.255869 27 C 12.772825 11.333185 9.364029 8.560891 9.448986 28 C 13.040291 11.776197 9.626437 8.842525 9.596229 29 C 12.080109 10.972163 8.708538 7.933953 8.577870 30 C 10.737975 9.602449 7.368769 6.561013 7.248037 31 C 14.413080 13.183880 10.998231 10.236460 10.949011 32 H 1.081505 3.131075 4.451982 5.289811 4.948297 33 H 3.147691 1.080290 2.854212 3.382672 4.178415 34 H 4.476518 3.726255 3.814463 2.793158 2.177829 35 H 6.068239 6.713685 6.204380 5.459680 3.890465 36 H 5.968539 5.267123 2.909350 2.193835 2.672489 37 H 9.666801 7.913227 6.563115 5.689716 6.816472 38 H 11.478449 9.842908 8.169579 7.351959 8.399860 39 H 13.639627 12.117212 10.243511 9.450649 10.384710 40 H 12.471498 11.513873 9.162163 8.425552 8.944566 41 H 10.033674 9.059914 6.734678 5.944603 6.504159 42 H 3.738932 3.335171 1.088224 2.174970 2.830093 43 H 4.104310 2.773881 1.093281 2.151137 3.495993 16 17 18 19 20 16 C 0.000000 17 C 1.387887 0.000000 18 C 2.432830 1.398730 0.000000 19 C 2.764100 2.371342 1.375042 0.000000 20 C 2.401900 2.745077 2.395883 1.364765 0.000000 21 C 3.550878 4.689510 4.990892 4.258847 2.993524 22 C 4.497095 5.669967 6.089337 5.470217 4.288939 23 C 6.443313 7.633078 8.229672 7.774638 6.664584 24 C 6.549091 7.634288 7.999729 7.380418 6.304510 25 C 7.852352 8.848008 9.091416 8.413780 7.413240 26 C 8.982002 10.013731 10.349372 9.737986 8.729370 27 C 10.205069 11.173680 11.417283 10.764074 9.810421 28 C 10.436749 11.303688 11.376351 10.634419 9.760429 29 C 9.488099 10.290900 10.249749 9.440350 8.607239 30 C 8.162579 9.023239 9.051733 8.259024 7.358646 31 C 11.795729 12.614442 12.624917 11.864969 11.042345 32 H 5.005817 5.249411 5.514243 5.408004 5.112541 33 H 4.298515 5.443375 6.359283 6.229882 5.252065 34 H 1.083407 2.128345 3.398264 3.845845 3.400618 35 H 3.401193 2.149059 1.088824 2.173318 3.395518 36 H 3.950206 4.871186 4.861786 3.898405 2.685669 37 H 7.298760 8.492369 9.167701 8.784263 7.692161 38 H 9.032580 10.133003 10.606805 10.079960 9.029893 39 H 11.091385 12.084264 12.387744 11.775024 10.810468 40 H 9.898712 10.603257 10.421201 9.551703 8.808184 41 H 7.488228 8.280796 8.196427 7.333590 6.470983 42 H 4.057588 5.020049 5.112797 4.179279 2.924081 43 H 4.455556 5.695765 6.169909 5.485931 4.179605 21 22 23 24 25 21 C 0.000000 22 C 1.385732 0.000000 23 C 3.804232 2.433787 0.000000 24 C 3.537062 2.228007 1.397657 0.000000 25 C 4.811485 3.606980 2.551077 1.471873 0.000000 26 C 6.032746 4.736436 3.022816 2.510117 1.401657 27 C 7.228949 5.992203 4.407340 3.779562 2.422781 28 C 7.421295 6.335072 5.220048 4.269883 2.798239 29 C 6.472296 5.546685 4.967940 3.758856 2.422695 30 C 5.106846 4.161872 3.791115 2.479551 1.402099 31 C 8.800503 7.749001 6.625067 5.699999 4.228374 32 H 6.612802 7.826215 9.879299 10.032705 11.374626 33 H 4.663948 5.294168 6.644285 7.240721 8.686249 34 H 3.878088 4.602783 6.254376 6.589834 7.959197 35 H 6.017459 7.071694 9.157027 8.892714 9.920243 36 H 1.084896 2.090230 4.468535 3.875916 4.928210 37 H 4.850544 3.496409 1.081310 2.233756 2.940587 38 H 6.218255 4.854113 2.719245 2.747507 2.166305 39 H 8.166173 6.883479 5.063854 4.656603 3.406804 40 H 6.950868 6.186599 5.912977 4.627134 3.406971 41 H 4.470992 3.766640 4.061387 2.666678 2.147618 42 H 2.704576 3.907078 6.125232 5.930140 7.121549 43 H 2.774318 3.498532 5.240407 5.406218 6.718692 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411590 1.401691 0.000000 29 C 2.790177 2.427426 1.401965 0.000000 30 C 2.416289 2.790357 2.411614 1.385515 0.000000 31 C 3.718326 2.451694 1.430136 2.454109 3.719666 32 H 12.513432 13.761805 13.980371 12.976381 11.648731 33 H 9.540359 10.891666 11.450921 10.756627 9.387136 34 H 8.975160 10.254518 10.626807 9.790804 8.444351 35 H 11.174792 12.194841 12.098068 10.954046 9.812724 36 H 6.257059 7.326234 7.313206 6.217450 4.920138 37 H 2.892551 4.225994 5.273221 5.306181 4.315006 38 H 1.084942 2.130347 3.387348 3.874990 3.407008 39 H 2.148709 1.084557 2.157293 3.409189 3.874895 40 H 3.874851 3.409165 2.157480 1.084690 2.148493 41 H 3.394738 3.874503 3.398531 2.147985 1.084225 42 H 8.322515 9.471281 9.583804 8.565350 7.280618 43 H 7.725427 8.975149 9.337097 8.527925 7.204082 31 32 33 34 35 31 C 0.000000 32 H 15.339030 0.000000 33 H 12.869700 4.163040 0.000000 34 H 12.013352 5.207758 3.826771 0.000000 35 H 13.301784 6.175219 7.348699 4.269225 0.000000 36 H 8.629346 6.802695 5.445957 4.514243 5.833399 37 H 6.605810 10.720557 7.257243 7.001178 10.078887 38 H 4.580149 12.514261 9.268806 8.896383 11.463226 39 H 2.671801 14.647875 11.610094 11.073273 13.167190 40 H 2.675393 13.317284 11.385498 10.302179 11.065339 41 H 4.599150 10.898676 8.955836 7.883642 8.943570 42 H 10.905811 4.579986 3.836973 4.518342 6.150578 43 H 10.711006 5.130931 2.773040 4.500441 7.253332 36 37 38 39 40 36 H 0.000000 37 H 5.546915 0.000000 38 H 6.614500 2.224516 0.000000 39 H 8.328700 4.671429 2.454002 0.000000 40 H 6.538538 6.330741 4.959626 4.303357 0.000000 41 H 4.107023 4.794957 4.299940 4.959054 2.482026 42 H 2.687348 7.101700 8.492249 10.403035 8.903631 43 H 3.322443 6.073555 7.683034 9.795773 9.060953 41 42 43 41 H 0.000000 42 H 6.542397 0.000000 43 H 6.692377 1.782874 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156283 0.0582950 0.0551747 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2242923538 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000682 -0.000447 0.000297 Rot= 1.000000 0.000008 -0.000003 -0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37361523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3184. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 946 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1528. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1718 222. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289396 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004098 0.000008997 -0.000002628 2 9 -0.000005001 -0.000000153 -0.000001370 3 9 -0.000005664 -0.000006936 -0.000004128 4 8 0.000027954 0.000032497 -0.000008342 5 1 -0.000025479 -0.000005714 0.000005774 6 7 0.000002704 0.000002639 -0.000004849 7 7 0.000001289 0.000008476 0.000010324 8 7 0.000001354 0.000007582 -0.000015896 9 7 -0.000005646 0.000002163 0.000000051 10 7 0.000000349 -0.000001837 -0.000006954 11 6 -0.000008723 -0.000016932 0.000009783 12 6 0.000000719 0.000004984 0.000004130 13 6 -0.000003596 0.000009315 -0.000003492 14 6 0.000003089 -0.000058188 0.000024010 15 6 -0.000016455 0.000032484 -0.000016738 16 6 -0.000003230 -0.000010254 0.000000848 17 6 0.000008156 0.000009653 0.000006757 18 6 0.000001507 -0.000003865 0.000002751 19 6 -0.000010545 -0.000008908 -0.000011144 20 6 0.000016074 -0.000000776 0.000016861 21 6 0.000004595 0.000010257 -0.000012853 22 6 -0.000002979 -0.000011606 0.000003070 23 6 -0.000001026 0.000001338 0.000006589 24 6 0.000001712 -0.000003676 -0.000002337 25 6 0.000003490 0.000001402 -0.000001754 26 6 -0.000003387 0.000005192 0.000004550 27 6 0.000003070 0.000001114 -0.000007993 28 6 -0.000000479 0.000000734 -0.000005412 29 6 0.000000786 -0.000006827 0.000001525 30 6 0.000003602 -0.000000069 0.000001504 31 6 0.000003114 0.000001988 0.000013355 32 1 -0.000000676 0.000000645 -0.000001108 33 1 -0.000000179 -0.000004058 -0.000003435 34 1 0.000000977 -0.000000297 -0.000003711 35 1 -0.000001094 0.000002725 -0.000000396 36 1 0.000001216 0.000001415 0.000001079 37 1 0.000002550 -0.000002843 0.000000445 38 1 -0.000000587 -0.000004041 -0.000000944 39 1 0.000000727 -0.000002140 0.000002950 40 1 0.000000126 0.000002607 0.000001027 41 1 0.000000340 0.000000659 -0.000000718 42 1 -0.000001118 0.000004630 0.000000207 43 1 0.000002267 -0.000004375 -0.000001385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058188 RMS 0.000009636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026542 RMS 0.000004311 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= -3.81D-08 DEPred=-3.96D-08 R= 9.63D-01 Trust test= 9.63D-01 RLast= 1.94D-03 DXMaxT set to 9.82D-02 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00204 0.00245 0.00916 0.01093 0.01177 Eigenvalues --- 0.01258 0.01491 0.01552 0.01683 0.01740 Eigenvalues --- 0.01784 0.01820 0.01987 0.02013 0.02055 Eigenvalues --- 0.02063 0.02072 0.02127 0.02133 0.02168 Eigenvalues --- 0.02172 0.02183 0.02198 0.02206 0.02224 Eigenvalues --- 0.02268 0.02277 0.02319 0.02325 0.02380 Eigenvalues --- 0.02493 0.02502 0.02527 0.03196 0.04421 Eigenvalues --- 0.05512 0.06338 0.06594 0.07154 0.07482 Eigenvalues --- 0.07925 0.08232 0.09488 0.12718 0.13355 Eigenvalues --- 0.15653 0.15865 0.15982 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16008 0.16046 0.16157 Eigenvalues --- 0.16521 0.17421 0.20043 0.22024 0.22263 Eigenvalues --- 0.22897 0.23309 0.23581 0.23632 0.23716 Eigenvalues --- 0.23815 0.24073 0.24485 0.24931 0.24966 Eigenvalues --- 0.25003 0.25045 0.25244 0.25705 0.25868 Eigenvalues --- 0.27367 0.27758 0.29845 0.32789 0.34233 Eigenvalues --- 0.34390 0.34658 0.34958 0.35116 0.35312 Eigenvalues --- 0.35361 0.35413 0.35449 0.35512 0.35625 Eigenvalues --- 0.35791 0.35842 0.36168 0.36363 0.38321 Eigenvalues --- 0.39850 0.40985 0.41482 0.41641 0.42357 Eigenvalues --- 0.43663 0.43820 0.44478 0.45401 0.45688 Eigenvalues --- 0.46447 0.46577 0.46736 0.47199 0.48624 Eigenvalues --- 0.48849 0.49719 0.51576 0.51820 0.52160 Eigenvalues --- 0.53597 0.54093 0.55602 0.56000 0.56817 Eigenvalues --- 0.60241 0.67385 1.26420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.30678955D-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. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.79511 -0.56285 -0.23226 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00093283 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35597 -0.00001 -0.00006 -0.00001 -0.00007 3.35590 R2 3.20249 0.00000 -0.00005 0.00003 -0.00002 3.20247 R3 2.53858 0.00000 0.00002 -0.00000 0.00002 2.53860 R4 2.57784 -0.00001 -0.00005 -0.00002 -0.00007 2.57778 R5 1.82662 0.00003 -0.00002 0.00004 0.00002 1.82664 R6 2.66526 -0.00003 -0.00004 -0.00004 -0.00008 2.66518 R7 2.56919 -0.00001 0.00001 -0.00001 -0.00001 2.56918 R8 2.49237 -0.00000 0.00004 -0.00002 0.00002 2.49239 R9 2.55521 -0.00001 0.00000 -0.00002 -0.00001 2.55519 R10 2.49548 0.00000 0.00000 0.00000 0.00001 2.49549 R11 2.54877 0.00000 -0.00004 0.00001 -0.00002 2.54874 R12 2.72224 -0.00000 0.00003 -0.00001 0.00002 2.72226 R13 2.53067 0.00000 -0.00000 -0.00000 -0.00001 2.53066 R14 2.53883 -0.00000 0.00002 -0.00000 0.00002 2.53885 R15 2.19683 -0.00001 0.00000 -0.00000 -0.00000 2.19683 R16 2.04375 0.00000 0.00001 -0.00000 0.00001 2.04375 R17 2.04145 0.00000 0.00001 0.00000 0.00001 2.04146 R18 2.92585 0.00000 -0.00002 0.00000 -0.00001 2.92584 R19 2.05645 0.00000 0.00000 0.00001 0.00001 2.05646 R20 2.06600 0.00000 0.00000 0.00001 0.00001 2.06601 R21 2.96639 0.00002 0.00001 0.00009 0.00010 2.96649 R22 2.78954 -0.00000 -0.00005 -0.00001 -0.00006 2.78948 R23 2.64298 0.00000 0.00000 0.00001 0.00001 2.64300 R24 2.63795 -0.00001 0.00001 -0.00002 -0.00001 2.63794 R25 2.62273 -0.00000 -0.00001 0.00000 -0.00001 2.62272 R26 2.04734 0.00000 0.00000 -0.00000 0.00000 2.04735 R27 2.64322 -0.00001 -0.00000 -0.00000 -0.00001 2.64321 R28 2.59845 -0.00001 -0.00000 -0.00002 -0.00002 2.59843 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57903 0.00001 0.00001 0.00000 0.00002 2.57905 R31 2.61865 0.00001 0.00002 0.00000 0.00002 2.61868 R32 2.05016 0.00000 0.00001 -0.00000 0.00001 2.05017 R33 2.64119 -0.00000 0.00001 -0.00001 0.00000 2.64119 R34 2.04338 0.00000 0.00001 0.00000 0.00001 2.04339 R35 2.78144 -0.00000 -0.00002 0.00000 -0.00001 2.78142 R36 2.64875 -0.00000 -0.00000 0.00000 -0.00000 2.64875 R37 2.64958 0.00000 -0.00002 0.00001 -0.00001 2.64957 R38 2.61903 -0.00000 0.00002 -0.00002 0.00001 2.61903 R39 2.05024 0.00000 -0.00000 0.00001 0.00001 2.05025 R40 2.64881 -0.00000 -0.00002 0.00000 -0.00001 2.64880 R41 2.04952 0.00000 -0.00000 0.00001 0.00001 2.04952 R42 2.64933 -0.00000 -0.00001 -0.00000 -0.00001 2.64932 R43 2.70257 0.00001 0.00002 0.00000 0.00002 2.70259 R44 2.61824 0.00000 0.00002 -0.00001 0.00002 2.61826 R45 2.04977 0.00000 -0.00001 0.00001 0.00000 2.04977 R46 2.04889 0.00000 0.00000 -0.00000 0.00000 2.04889 A1 1.55377 0.00000 0.00001 0.00000 0.00001 1.55379 A2 1.89862 0.00000 0.00003 0.00001 0.00004 1.89866 A3 1.78692 -0.00001 0.00001 -0.00003 -0.00002 1.78690 A4 1.78437 -0.00001 0.00002 -0.00004 -0.00003 1.78434 A5 1.91503 0.00001 0.00000 0.00002 0.00003 1.91506 A6 2.10934 -0.00000 0.00003 -0.00001 0.00002 2.10936 A7 2.25821 -0.00001 -0.00004 -0.00001 -0.00005 2.25817 A8 1.96008 0.00000 0.00000 -0.00001 -0.00000 1.96008 A9 2.01233 0.00001 -0.00003 0.00005 0.00002 2.01235 A10 2.15041 -0.00001 0.00000 -0.00002 -0.00002 2.15039 A11 2.12043 -0.00000 0.00002 -0.00003 -0.00000 2.12043 A12 1.92612 -0.00000 -0.00000 0.00000 -0.00000 1.92612 A13 2.21527 -0.00000 0.00003 -0.00003 -0.00000 2.21527 A14 2.14179 0.00001 -0.00003 0.00003 0.00001 2.14180 A15 1.96406 -0.00000 0.00001 -0.00001 -0.00000 1.96405 A16 1.87636 0.00000 -0.00003 0.00002 -0.00001 1.87635 A17 1.90978 -0.00000 -0.00002 -0.00002 -0.00003 1.90975 A18 1.91876 -0.00000 0.00003 -0.00002 0.00002 1.91878 A19 1.88146 0.00000 0.00003 0.00001 0.00004 1.88150 A20 1.91330 0.00000 -0.00002 0.00002 -0.00000 1.91330 A21 1.83695 0.00000 0.00001 0.00005 0.00007 1.83701 A22 1.94716 0.00000 -0.00001 0.00005 0.00004 1.94720 A23 1.95627 0.00000 0.00003 0.00004 0.00007 1.95635 A24 1.93000 -0.00001 0.00002 -0.00009 -0.00007 1.92994 A25 1.94753 -0.00000 0.00005 -0.00003 0.00001 1.94754 A26 1.84809 -0.00000 -0.00009 -0.00003 -0.00012 1.84797 A27 2.09235 0.00000 0.00001 0.00000 0.00001 2.09236 A28 2.12068 -0.00001 0.00001 -0.00004 -0.00003 2.12064 A29 2.06856 0.00001 -0.00001 0.00003 0.00002 2.06858 A30 2.08263 -0.00001 0.00002 -0.00002 -0.00001 2.08263 A31 2.13208 0.00001 0.00002 0.00001 0.00004 2.13212 A32 2.06628 0.00000 -0.00004 0.00001 -0.00003 2.06626 A33 2.06810 0.00000 -0.00000 0.00000 -0.00000 2.06810 A34 2.09043 -0.00000 0.00002 -0.00002 0.00000 2.09043 A35 2.12280 0.00000 -0.00002 0.00001 -0.00000 2.12280 A36 2.05073 -0.00000 0.00000 -0.00002 -0.00001 2.05072 A37 2.07686 0.00000 -0.00002 0.00003 0.00001 2.07687 A38 2.15321 -0.00000 0.00001 -0.00001 0.00000 2.15322 A39 2.12868 0.00000 0.00000 0.00004 0.00004 2.12872 A40 2.06677 -0.00000 0.00001 0.00001 0.00001 2.06678 A41 2.10765 0.00001 0.00001 0.00003 0.00003 2.10768 A42 2.10785 -0.00001 -0.00001 -0.00004 -0.00005 2.10780 A43 2.23259 0.00000 0.00005 -0.00002 0.00003 2.23263 A44 2.04300 -0.00000 -0.00001 0.00001 0.00000 2.04300 A45 2.00753 -0.00000 -0.00004 0.00000 -0.00004 2.00749 A46 1.96466 0.00000 0.00000 0.00001 0.00001 1.96467 A47 2.19017 0.00000 0.00000 -0.00000 -0.00000 2.19017 A48 2.12720 -0.00000 -0.00000 -0.00001 -0.00001 2.12719 A49 1.94607 -0.00000 0.00001 -0.00002 -0.00000 1.94606 A50 2.10048 0.00000 -0.00004 0.00000 -0.00004 2.10045 A51 2.23658 0.00000 0.00003 0.00001 0.00004 2.23662 A52 2.00012 0.00000 -0.00003 0.00001 -0.00002 2.00011 A53 2.09293 -0.00000 -0.00001 -0.00001 -0.00002 2.09291 A54 2.19007 0.00000 0.00004 0.00000 0.00004 2.19011 A55 2.12449 0.00000 0.00000 -0.00000 -0.00000 2.12448 A56 2.08107 0.00000 -0.00000 0.00001 0.00000 2.08107 A57 2.07763 -0.00000 0.00000 -0.00000 -0.00000 2.07763 A58 2.10687 0.00000 -0.00000 0.00000 -0.00000 2.10687 A59 2.10598 -0.00000 0.00001 -0.00000 0.00001 2.10599 A60 2.07030 -0.00000 -0.00001 -0.00000 -0.00001 2.07030 A61 2.09071 0.00000 -0.00000 0.00000 0.00000 2.09071 A62 2.10085 -0.00000 -0.00000 -0.00000 -0.00000 2.10085 A63 2.09162 -0.00000 0.00000 -0.00000 0.00000 2.09162 A64 2.09352 -0.00000 0.00001 -0.00000 0.00000 2.09353 A65 2.09329 0.00000 -0.00000 0.00000 0.00000 2.09329 A66 2.09637 0.00000 -0.00001 0.00000 -0.00001 2.09637 A67 2.09091 0.00000 -0.00001 0.00000 -0.00000 2.09091 A68 2.09135 -0.00000 0.00001 -0.00000 0.00000 2.09135 A69 2.10092 -0.00000 0.00000 -0.00000 0.00000 2.10093 A70 2.10671 -0.00000 0.00001 -0.00000 0.00000 2.10671 A71 2.07575 0.00000 0.00000 0.00000 0.00001 2.07576 A72 2.10072 0.00000 -0.00001 -0.00000 -0.00001 2.10071 A73 3.14042 0.00000 -0.00001 0.00003 0.00002 3.14044 A74 3.14144 -0.00000 0.00024 -0.00025 -0.00001 3.14143 D1 -0.00509 0.00000 0.00004 0.00003 0.00007 -0.00502 D2 3.08561 0.00000 0.00010 0.00002 0.00012 3.08573 D3 -0.00171 -0.00000 -0.00001 -0.00004 -0.00005 -0.00176 D4 3.12962 0.00000 0.00009 0.00002 0.00011 3.12973 D5 -2.89579 -0.00000 0.00057 -0.00038 0.00018 -2.89561 D6 -0.80195 -0.00001 0.00059 -0.00043 0.00017 -0.80178 D7 1.26726 -0.00000 0.00049 -0.00040 0.00009 1.26734 D8 0.00279 0.00000 0.00010 -0.00012 -0.00002 0.00277 D9 3.13736 -0.00000 -0.00001 -0.00001 -0.00002 3.13734 D10 -0.00508 -0.00000 -0.00007 0.00009 0.00003 -0.00506 D11 3.13600 -0.00000 -0.00002 0.00001 -0.00000 3.13600 D12 -0.00380 0.00000 0.00004 -0.00002 0.00002 -0.00378 D13 -3.11161 0.00000 0.00009 -0.00001 0.00008 -3.11153 D14 0.00061 -0.00000 -0.00009 0.00009 -0.00000 0.00061 D15 -3.13410 -0.00000 0.00002 -0.00002 0.00000 -3.13409 D16 0.00591 -0.00000 0.00002 -0.00005 -0.00003 0.00588 D17 -3.13519 -0.00000 -0.00003 0.00003 -0.00000 -3.13520 D18 3.10998 -0.00000 -0.00003 -0.00006 -0.00009 3.10989 D19 -0.03113 -0.00000 -0.00008 0.00002 -0.00007 -0.03119 D20 1.78767 -0.00000 -0.00008 -0.00004 -0.00012 1.78755 D21 -0.32759 0.00000 -0.00010 -0.00003 -0.00013 -0.32773 D22 -2.40434 -0.00000 -0.00005 -0.00005 -0.00011 -2.40444 D23 -1.31277 -0.00000 -0.00002 -0.00003 -0.00005 -1.31282 D24 2.85515 0.00000 -0.00004 -0.00002 -0.00006 2.85509 D25 0.77841 -0.00000 0.00001 -0.00004 -0.00003 0.77837 D26 0.01073 -0.00000 -0.00007 -0.00000 -0.00007 0.01066 D27 -3.08207 -0.00000 -0.00012 0.00000 -0.00012 -3.08218 D28 -0.01233 -0.00000 0.00006 -0.00003 0.00003 -0.01230 D29 3.14083 -0.00000 0.00000 -0.00001 -0.00001 3.14083 D30 1.13671 -0.00000 -0.00000 0.00009 0.00009 1.13679 D31 -0.96845 -0.00000 -0.00001 0.00004 0.00004 -0.96841 D32 -3.02065 0.00000 0.00007 0.00015 0.00022 -3.02043 D33 -3.05562 -0.00000 -0.00002 0.00009 0.00008 -3.05554 D34 1.12241 -0.00000 -0.00002 0.00005 0.00003 1.12244 D35 -0.92979 0.00000 0.00006 0.00016 0.00021 -0.92958 D36 -0.97080 -0.00000 -0.00000 0.00011 0.00011 -0.97069 D37 -3.07596 -0.00000 -0.00001 0.00006 0.00006 -3.07590 D38 1.15503 0.00001 0.00007 0.00018 0.00024 1.15527 D39 -0.05420 -0.00000 0.00006 -0.00006 0.00001 -0.05419 D40 -3.13406 0.00000 -0.00001 0.00008 0.00007 -3.13399 D41 1.98391 0.00000 0.00008 -0.00001 0.00007 1.98398 D42 -1.09595 0.00000 0.00001 0.00013 0.00013 -1.09582 D43 -2.18695 -0.00000 0.00009 -0.00012 -0.00003 -2.18698 D44 1.01637 -0.00000 0.00002 0.00002 0.00004 1.01641 D45 0.10813 0.00000 -0.00044 0.00003 -0.00041 0.10772 D46 -3.02073 0.00000 -0.00034 0.00007 -0.00027 -3.02100 D47 -1.94719 -0.00001 -0.00051 -0.00004 -0.00055 -1.94774 D48 1.20713 -0.00001 -0.00041 -0.00000 -0.00041 1.20672 D49 2.23505 0.00000 -0.00050 0.00010 -0.00040 2.23465 D50 -0.89381 0.00000 -0.00040 0.00014 -0.00026 -0.89407 D51 -3.10572 0.00000 -0.00009 0.00008 -0.00001 -3.10573 D52 -0.03634 -0.00000 0.00000 0.00001 0.00001 -0.03632 D53 -0.02402 -0.00000 -0.00002 -0.00006 -0.00007 -0.02409 D54 3.04536 -0.00000 0.00008 -0.00013 -0.00005 3.04531 D55 0.06266 -0.00000 0.00018 -0.00006 0.00012 0.06278 D56 -3.12462 -0.00000 0.00022 -0.00013 0.00009 -3.12453 D57 -3.01802 0.00000 0.00010 0.00008 0.00018 -3.01783 D58 0.07789 -0.00000 0.00015 0.00001 0.00015 0.07804 D59 -3.13968 0.00000 -0.00012 0.00008 -0.00005 -3.13972 D60 -0.06371 0.00000 -0.00012 0.00005 -0.00006 -0.06378 D61 0.07140 0.00000 -0.00021 0.00014 -0.00007 0.07133 D62 -3.13582 0.00000 -0.00021 0.00012 -0.00009 -3.13591 D63 -3.11164 -0.00000 0.00012 -0.00002 0.00010 -3.11154 D64 0.10158 -0.00000 0.00022 -0.00008 0.00014 0.10171 D65 0.09641 -0.00000 0.00011 0.00000 0.00012 0.09652 D66 -2.97357 -0.00000 0.00021 -0.00006 0.00015 -2.97341 D67 -0.04187 -0.00000 0.00002 -0.00005 -0.00003 -0.04190 D68 3.02471 0.00000 -0.00008 0.00001 -0.00007 3.02464 D69 3.05003 -0.00000 -0.00011 -0.00003 -0.00013 3.04989 D70 -0.04481 0.00000 -0.00015 0.00005 -0.00010 -0.04491 D71 0.07839 0.00000 0.00006 0.00010 0.00016 0.07855 D72 -3.11855 0.00000 0.00012 0.00009 0.00021 -3.11834 D73 -3.07572 0.00000 -0.00004 0.00006 0.00002 -3.07570 D74 0.01053 0.00000 0.00002 0.00005 0.00007 0.01060 D75 0.00832 0.00000 -0.00003 0.00005 0.00002 0.00835 D76 3.13760 0.00000 0.00003 0.00003 0.00006 3.13766 D77 -3.12200 -0.00000 -0.00013 -0.00002 -0.00015 -3.12215 D78 0.00728 -0.00000 -0.00007 -0.00004 -0.00011 0.00716 D79 -3.05619 -0.00001 -0.00071 -0.00032 -0.00103 -3.05723 D80 0.08466 -0.00000 -0.00071 -0.00030 -0.00100 0.08366 D81 0.09832 -0.00001 -0.00078 -0.00030 -0.00108 0.09724 D82 -3.04402 -0.00000 -0.00077 -0.00027 -0.00104 -3.04506 D83 -3.13859 0.00000 -0.00003 0.00001 -0.00002 -3.13861 D84 0.01080 -0.00000 -0.00009 -0.00002 -0.00011 0.01069 D85 0.00374 -0.00000 -0.00003 -0.00002 -0.00005 0.00369 D86 -3.13006 -0.00000 -0.00010 -0.00004 -0.00014 -3.13020 D87 3.13890 -0.00000 0.00002 -0.00001 0.00002 3.13892 D88 -0.00173 -0.00000 0.00003 -0.00001 0.00002 -0.00172 D89 -0.00341 0.00000 0.00003 0.00002 0.00005 -0.00336 D90 3.13914 0.00000 0.00003 0.00001 0.00005 3.13919 D91 -0.00140 0.00000 0.00001 0.00000 0.00002 -0.00138 D92 -3.14025 -0.00000 -0.00001 -0.00000 -0.00001 -3.14026 D93 3.13255 0.00000 0.00008 0.00003 0.00011 3.13266 D94 -0.00630 0.00000 0.00005 0.00002 0.00008 -0.00622 D95 -0.00132 0.00000 0.00001 0.00001 0.00002 -0.00130 D96 -3.14159 0.00000 -0.00001 0.00001 -0.00000 3.14159 D97 3.13755 0.00000 0.00003 0.00001 0.00005 3.13760 D98 -0.00272 0.00000 0.00002 0.00001 0.00003 -0.00269 D99 0.00165 -0.00000 -0.00001 -0.00001 -0.00002 0.00163 D100 -3.14075 -0.00000 -0.00001 -0.00001 -0.00001 -3.14076 D101 -3.14127 -0.00000 0.00000 -0.00001 -0.00000 -3.14127 D102 -0.00048 -0.00000 0.00001 -0.00001 0.00000 -0.00047 D103 0.00074 -0.00000 -0.00001 -0.00001 -0.00001 0.00073 D104 3.14136 0.00000 -0.00001 0.00000 -0.00001 3.14135 D105 -3.14004 -0.00000 -0.00001 -0.00001 -0.00002 -3.14006 D106 0.00058 -0.00000 -0.00002 0.00000 -0.00002 0.00056 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.005343 0.000006 NO RMS Displacement 0.000933 0.000004 NO Predicted change in Energy=-2.137756D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182357 5.343194 7.722988 2 9 0 -0.332503 7.425139 1.451022 3 9 0 2.958385 10.171722 4.812364 4 8 0 2.719055 5.928152 5.038298 5 1 0 1.769115 5.752022 5.007586 6 7 0 5.164864 6.083059 1.616093 7 7 0 4.921989 8.145131 2.519203 8 7 0 4.750177 7.189377 3.460119 9 7 0 1.883565 7.714400 8.752812 10 7 0 -0.100456 9.169358 15.948902 11 6 0 5.167705 7.430649 1.436147 12 6 0 4.894376 5.970025 2.902017 13 6 0 4.418643 7.539941 4.817470 14 6 0 2.919799 7.320601 5.137698 15 6 0 2.017737 8.107575 4.122206 16 6 0 1.204576 7.407704 3.224951 17 6 0 0.444235 8.114086 2.303474 18 6 0 0.411872 9.512425 2.297382 19 6 0 1.252310 10.170692 3.164015 20 6 0 2.057581 9.500440 4.038605 21 6 0 2.568796 7.838012 6.474875 22 6 0 2.204761 7.114610 7.599357 23 6 0 1.741937 5.491405 9.352709 24 6 0 1.633171 6.831606 9.734123 25 6 0 1.264110 7.310777 11.075979 26 6 0 1.092244 6.429122 12.151984 27 6 0 0.741081 6.902869 13.406200 28 6 0 0.556641 8.278131 13.604587 29 6 0 0.729222 9.168830 12.535774 30 6 0 1.079959 8.684790 11.285829 31 6 0 0.194251 8.770442 14.897501 32 1 0 5.362283 7.900357 0.481593 33 1 0 4.793581 5.054150 3.465975 34 1 0 1.195300 6.325323 3.178683 35 1 0 -0.314912 10.020800 1.665810 36 1 0 2.582271 8.914816 6.606497 37 1 0 1.573369 4.609618 9.955434 38 1 0 1.238406 5.361987 12.021739 39 1 0 0.610751 6.215764 14.235157 40 1 0 0.586734 10.232750 12.691749 41 1 0 1.215555 9.365426 10.452824 42 1 0 4.678715 8.587262 4.957927 43 1 0 5.001389 6.921461 5.505339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.070825 0.000000 3 F 5.691101 5.447227 0.000000 4 O 2.799604 4.941814 4.256314 0.000000 5 H 2.776926 4.457047 4.581073 0.966618 0.000000 6 N 6.836440 5.661225 5.639315 4.209212 4.810709 7 N 6.514277 5.410091 3.636125 4.014193 4.675429 8 N 5.307932 5.470438 3.732756 2.864750 3.653405 9 N 2.602389 7.636148 4.766634 4.205513 4.229745 10 N 9.355021 14.604268 11.592398 11.725883 11.614038 11 C 7.265958 5.500230 4.877850 4.607480 5.208011 12 C 5.566841 5.616316 5.005172 3.049175 3.774679 13 C 4.274190 5.824048 3.009760 2.352706 3.201999 14 C 3.337317 4.917313 2.869882 1.410352 1.949729 15 C 4.542525 3.622785 2.371042 2.465959 2.528704 16 C 5.044858 2.347283 3.638066 2.787642 2.497554 17 C 6.330091 1.343370 4.104796 4.175210 3.827124 18 C 7.067836 2.372167 3.639304 5.067813 4.829901 19 C 6.704771 3.603337 2.372287 4.864506 4.815651 20 C 5.556342 4.088393 1.364101 3.768046 3.882367 21 C 2.816245 5.816107 2.891700 2.394555 2.672785 22 C 1.775867 6.658540 4.204903 2.869008 2.960357 23 C 1.694676 8.395194 6.633238 4.445183 4.353016 24 C 2.561570 8.533810 6.093954 4.903687 4.850168 25 C 3.994636 9.757154 7.091435 6.362556 6.285710 26 C 4.688667 10.841243 8.447459 7.314508 7.208262 27 C 6.067022 12.014641 9.458110 8.653568 8.539205 28 C 6.771265 12.215863 9.308987 9.142196 9.042110 29 C 6.317437 11.271177 8.100989 8.406758 8.332441 30 C 5.007533 10.015248 6.902550 7.022630 6.963649 31 C 8.195867 13.523871 10.550545 10.566794 10.459516 32 H 8.311968 5.796224 5.449166 5.624927 6.165291 33 H 5.002419 5.996529 5.600916 2.745858 3.465686 34 H 4.752848 2.555111 4.535655 2.436748 2.000706 35 H 8.050202 2.604591 4.542912 6.109697 5.808020 36 H 3.763371 6.106878 2.222653 3.376110 3.636070 37 H 2.427512 9.158849 7.701067 5.218175 5.081791 38 H 4.401211 10.884136 8.835552 7.161098 7.045007 39 H 6.755714 12.875808 10.485705 9.439804 9.311549 40 H 7.151389 11.622462 8.228801 9.036132 8.973367 41 H 4.956315 9.337753 5.958385 6.587295 6.558486 42 H 4.939771 6.225850 2.343340 3.304177 4.062859 43 H 3.918651 6.718748 3.901061 2.532555 3.473174 6 7 8 9 10 6 N 0.000000 7 N 2.264229 0.000000 8 N 2.190054 1.352150 0.000000 9 N 8.022528 6.948052 6.041995 0.000000 10 N 15.578134 14.374658 13.543214 7.605061 0.000000 11 C 1.359554 1.320557 2.080626 8.024941 15.536945 12 C 1.318917 2.208709 1.348736 6.807321 14.331967 13 C 3.595576 2.429330 1.440559 4.684439 12.123779 14 C 4.355862 3.397813 2.486317 3.781257 11.376377 15 C 4.503740 3.317485 2.957646 4.649204 12.061710 16 C 4.475152 3.855001 3.560092 5.577843 12.911447 17 C 5.184776 4.483055 4.553466 6.620074 13.697007 18 C 5.900477 4.718034 5.056619 6.860857 13.665437 19 C 5.866250 4.240899 4.605539 6.137304 12.895191 20 C 5.215579 3.514296 3.595237 5.044201 12.108753 21 C 5.781626 4.612936 3.777288 2.381977 9.932500 22 C 6.754684 5.852629 4.859837 1.339168 8.902298 23 C 8.480667 7.990731 6.830463 2.306868 7.773771 24 C 8.884570 8.037210 7.014759 1.343501 6.862508 25 C 10.305951 9.343161 8.376678 2.437980 5.390893 26 C 11.300929 10.507241 9.460813 3.719207 4.831977 27 C 12.619373 11.728167 10.727509 4.859822 3.508631 28 C 13.029891 11.914684 11.030928 5.061447 2.592657 29 C 12.183446 10.906831 10.121948 4.214105 3.512521 30 C 10.814770 9.586770 8.772029 2.829067 4.834504 31 C 14.433462 13.265172 12.412491 6.459583 1.162510 32 H 2.151427 2.098959 3.122785 8.974916 16.452645 33 H 2.149086 3.235279 2.135676 6.595131 14.025333 34 H 4.272917 4.199383 3.669188 5.785685 13.147091 35 H 6.748053 5.627747 6.073847 7.770352 14.310054 36 H 6.292278 4.772072 4.192451 2.556532 9.723288 37 H 9.198613 8.888793 7.677003 3.343979 7.714569 38 H 11.145156 10.564699 9.432562 4.078721 5.631272 39 H 13.416347 12.632214 11.583791 5.824266 3.488044 40 H 12.682641 11.253146 10.574468 4.851710 3.494578 41 H 10.220508 8.841330 8.131830 2.462147 5.654839 42 H 4.204191 2.490389 2.050028 4.793319 11.999202 43 H 3.981944 3.228108 2.077935 4.571176 11.838490 11 12 13 14 15 11 C 0.000000 12 C 2.087321 0.000000 13 C 3.465023 2.521887 0.000000 14 C 4.332052 3.274336 1.548286 0.000000 15 C 4.194692 3.785899 2.563192 1.569799 0.000000 16 C 4.348187 3.973139 3.589406 2.570637 1.398613 17 C 4.850825 4.975842 4.737694 3.845889 2.404940 18 C 5.262457 5.745174 5.127938 4.377349 2.807559 19 C 5.081700 5.565868 4.436263 3.846942 2.400096 20 C 4.552987 4.669375 3.166197 2.589039 1.395940 21 C 5.684106 4.654354 2.501554 1.476130 2.431334 22 C 6.845734 5.532550 3.580653 2.571668 3.620985 23 C 8.841295 7.195719 5.650632 4.743378 5.854790 24 C 9.039258 7.619412 5.695091 4.798088 5.767981 25 C 10.400904 9.043788 7.012313 6.164786 7.039731 26 C 11.508328 10.011437 8.129818 7.303075 8.255367 27 C 12.773242 11.333927 9.364646 8.560925 9.448476 28 C 13.040364 11.776600 9.626703 8.842488 9.595804 29 C 12.079865 10.972244 8.708463 7.933858 8.577567 30 C 10.737727 9.602501 7.368660 6.560910 7.247765 31 C 14.413131 13.184276 10.998484 10.236425 10.948583 32 H 1.081508 3.131066 4.451987 5.289722 4.948029 33 H 3.147685 1.080294 2.854167 3.382679 4.178439 34 H 4.476402 3.726385 3.814559 2.793244 2.177857 35 H 6.068007 6.713692 6.204367 5.459710 3.890445 36 H 5.968227 5.266953 2.909151 2.193813 2.672459 37 H 9.667250 7.913942 6.563615 5.689717 6.816136 38 H 11.479265 9.844042 8.170611 7.352093 8.399300 39 H 13.640251 12.118164 10.244331 9.450721 10.384139 40 H 12.470992 11.513707 9.161824 8.425408 8.944340 41 H 10.033111 9.059644 6.734195 5.944436 6.504030 42 H 3.738957 3.335146 1.088231 2.174979 2.830076 43 H 4.104298 2.773800 1.093286 2.151160 3.496012 16 17 18 19 20 16 C 0.000000 17 C 1.387881 0.000000 18 C 2.432820 1.398727 0.000000 19 C 2.764073 2.371318 1.375030 0.000000 20 C 2.401915 2.745094 2.395905 1.364773 0.000000 21 C 3.550813 4.689410 4.990735 4.258677 2.993396 22 C 4.496855 5.669637 6.088917 5.469831 4.288683 23 C 6.442854 7.632444 8.228932 7.774020 6.664209 24 C 6.548656 7.633667 7.998967 7.379761 6.304103 25 C 7.851852 8.847280 9.090508 8.412992 7.412750 26 C 8.981212 10.012601 10.348085 9.736968 8.728791 27 C 10.204289 11.172542 11.415954 10.763009 9.809810 28 C 10.436202 11.302863 11.375295 10.633498 9.759860 29 C 9.487832 10.290465 10.249071 9.439662 8.606764 30 C 8.162367 9.022891 9.051161 8.258418 7.358212 31 C 11.795178 12.613596 12.623823 11.864016 11.041762 32 H 5.005522 5.249012 5.513839 5.407558 5.112109 33 H 4.298635 5.443476 6.359339 6.229830 5.251961 34 H 1.083408 2.128324 3.398245 3.845820 3.400641 35 H 3.401181 2.149064 1.088826 2.173309 3.395534 36 H 3.950226 4.871178 4.861712 3.898295 2.685577 37 H 7.298266 8.491686 9.166916 8.783621 7.691779 38 H 9.031588 10.131606 10.605302 10.078845 9.029301 39 H 11.090446 12.082898 12.386203 11.773837 10.809814 40 H 9.898631 10.603080 10.420764 9.551155 8.807756 41 H 7.488320 8.280863 8.196265 7.333248 6.470660 42 H 4.057611 5.020044 5.112766 4.179189 2.923934 43 H 4.455602 5.695783 6.169907 5.485881 4.179527 21 22 23 24 25 21 C 0.000000 22 C 1.385745 0.000000 23 C 3.804232 2.433771 0.000000 24 C 3.537081 2.228011 1.397657 0.000000 25 C 4.811480 3.606967 2.551097 1.471866 0.000000 26 C 6.032805 4.736455 3.022806 2.510109 1.401656 27 C 7.228990 5.992213 4.407350 3.779557 2.422782 28 C 7.421271 6.335051 5.220081 4.269877 2.798239 29 C 6.472218 5.546643 4.967993 3.758855 2.422698 30 C 5.106755 4.161817 3.791158 2.479542 1.402091 31 C 8.800484 7.748989 6.625114 5.700004 4.228386 32 H 6.612631 7.826232 9.879608 10.032837 11.374694 33 H 4.664015 5.294557 6.645100 7.241354 8.686869 34 H 3.878092 4.602645 6.254025 6.589525 7.958840 35 H 6.017262 7.071185 9.156116 8.891774 9.919114 36 H 1.084902 2.090221 4.468510 3.875900 4.928160 37 H 4.850535 3.496390 1.081315 2.233783 2.940668 38 H 6.218387 4.854173 2.719194 2.747510 2.166312 39 H 8.166248 6.883505 5.063851 4.656599 3.406807 40 H 6.950745 6.186539 5.913039 4.627134 3.406974 41 H 4.470831 3.766560 4.061449 2.666679 2.147618 42 H 2.704490 3.907212 6.125610 5.930406 7.121763 43 H 2.774450 3.499049 5.241310 5.406993 6.719438 26 27 28 29 30 26 C 0.000000 27 C 1.385932 0.000000 28 C 2.411589 1.401686 0.000000 29 C 2.790175 2.427419 1.401959 0.000000 30 C 2.416281 2.790350 2.411612 1.385523 0.000000 31 C 3.718337 2.451700 1.430147 2.454111 3.719676 32 H 12.513825 13.762120 13.980340 12.976038 11.648397 33 H 9.541341 10.892593 11.451514 10.756898 9.387366 34 H 8.974493 10.253876 10.626421 9.790705 8.444300 35 H 11.173186 12.193168 12.096731 10.953181 9.812000 36 H 6.257099 7.326245 7.313126 6.217286 4.919959 37 H 2.892562 4.226049 5.273334 5.306332 4.315141 38 H 1.084945 2.130347 3.387346 3.874991 3.407007 39 H 2.148713 1.084560 2.157291 3.409184 3.874891 40 H 3.874851 3.409160 2.157478 1.084692 2.148502 41 H 3.394736 3.874499 3.398528 2.147988 1.084227 42 H 8.323149 9.471824 9.583935 8.565074 7.280309 43 H 7.726687 8.976311 9.337781 8.528135 7.204235 31 32 33 34 35 31 C 0.000000 32 H 15.338970 0.000000 33 H 12.870293 4.163035 0.000000 34 H 12.012968 5.207569 3.827015 0.000000 35 H 13.300386 6.174884 7.348803 4.269200 0.000000 36 H 8.629266 6.802356 5.445871 4.514318 5.833288 37 H 6.605941 10.720937 7.258129 7.000780 10.077914 38 H 4.580156 12.514978 9.270120 8.895477 11.461353 39 H 2.671806 14.648394 11.611232 11.072458 13.165243 40 H 2.675393 13.316676 11.385533 10.302270 11.064774 41 H 4.599155 10.898038 8.955748 7.883892 8.943347 42 H 10.905921 4.580029 3.836924 4.518435 6.150559 43 H 10.711676 5.130937 2.772912 4.500557 7.253340 36 37 38 39 40 36 H 0.000000 37 H 5.546890 0.000000 38 H 6.614637 2.224383 0.000000 39 H 8.328759 4.671443 2.453998 0.000000 40 H 6.538304 6.330915 4.959629 4.303354 0.000000 41 H 4.106725 4.795116 4.299947 4.959053 2.482026 42 H 2.687035 7.102105 8.493267 10.403814 8.903031 43 H 3.322370 6.074477 7.684755 9.797215 9.060811 41 42 43 41 H 0.000000 42 H 6.541629 0.000000 43 H 6.692018 1.782883 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156326 0.0582960 0.0551777 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2467696282 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.001056 -0.000649 0.000400 Rot= 1.000000 0.000012 -0.000003 -0.000039 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37361523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2160. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2434 2278. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2160. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 897 532. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289399 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002873 -0.000001854 -0.000010561 2 9 -0.000001870 0.000003755 0.000004803 3 9 0.000002219 0.000008120 0.000007230 4 8 0.000014106 0.000014545 -0.000012981 5 1 -0.000014694 -0.000002358 0.000005564 6 7 0.000003934 0.000005582 0.000007679 7 7 0.000000957 0.000001454 0.000004357 8 7 -0.000001963 0.000008397 0.000005290 9 7 -0.000006164 -0.000002147 0.000002655 10 7 -0.000000170 -0.000001247 -0.000003443 11 6 -0.000006107 -0.000011646 -0.000002712 12 6 -0.000001799 -0.000002983 -0.000008988 13 6 0.000008544 0.000006312 -0.000008017 14 6 0.000008515 -0.000028462 0.000008549 15 6 -0.000009165 0.000019686 -0.000013811 16 6 -0.000004840 -0.000011575 0.000007725 17 6 0.000002091 -0.000000846 -0.000001190 18 6 -0.000000515 0.000000745 0.000000801 19 6 -0.000001027 -0.000002596 -0.000002669 20 6 -0.000005529 -0.000007872 -0.000004377 21 6 -0.000003850 0.000013430 0.000007320 22 6 0.000000635 -0.000000723 -0.000002300 23 6 0.000000622 0.000000081 0.000017492 24 6 0.000001998 -0.000002145 -0.000013183 25 6 0.000002376 -0.000005362 0.000000379 26 6 -0.000004110 0.000004198 0.000009709 27 6 0.000004283 -0.000006573 -0.000010075 28 6 -0.000003246 0.000006068 0.000005146 29 6 0.000002774 -0.000007231 -0.000006378 30 6 0.000001222 0.000010568 0.000006845 31 6 0.000005149 -0.000000966 0.000002821 32 1 -0.000001108 0.000000962 0.000000637 33 1 0.000000052 -0.000001664 -0.000004559 34 1 0.000003894 -0.000000528 -0.000001319 35 1 0.000000508 0.000001738 -0.000000665 36 1 0.000000968 -0.000002665 -0.000001106 37 1 0.000002171 0.000001376 0.000000333 38 1 -0.000000419 -0.000000979 -0.000000134 39 1 0.000000946 -0.000000961 0.000001478 40 1 0.000000338 0.000001511 0.000000702 41 1 0.000000277 -0.000001326 0.000000701 42 1 -0.000003175 -0.000001398 0.000000777 43 1 -0.000001703 -0.000002422 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028462 RMS 0.000006450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014592 RMS 0.000003221 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= -2.71D-08 DEPred=-2.14D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.48D-03 DXMaxT set to 9.82D-02 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00170 0.00239 0.00854 0.00928 0.01178 Eigenvalues --- 0.01236 0.01492 0.01550 0.01702 0.01768 Eigenvalues --- 0.01786 0.01827 0.01992 0.02022 0.02061 Eigenvalues --- 0.02063 0.02089 0.02127 0.02133 0.02168 Eigenvalues --- 0.02172 0.02184 0.02199 0.02206 0.02233 Eigenvalues --- 0.02270 0.02279 0.02319 0.02357 0.02418 Eigenvalues --- 0.02500 0.02514 0.02529 0.03399 0.04456 Eigenvalues --- 0.05506 0.06311 0.06689 0.06982 0.07630 Eigenvalues --- 0.07931 0.08213 0.09570 0.12742 0.13333 Eigenvalues --- 0.15657 0.15965 0.15981 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16017 0.16056 0.16140 Eigenvalues --- 0.16504 0.17455 0.20417 0.22040 0.22184 Eigenvalues --- 0.22800 0.23059 0.23532 0.23621 0.23741 Eigenvalues --- 0.23880 0.24050 0.24539 0.24945 0.24968 Eigenvalues --- 0.25006 0.25034 0.25302 0.25744 0.25856 Eigenvalues --- 0.27641 0.27885 0.30327 0.33363 0.34260 Eigenvalues --- 0.34466 0.34786 0.34949 0.35218 0.35312 Eigenvalues --- 0.35359 0.35375 0.35452 0.35513 0.35686 Eigenvalues --- 0.35830 0.35862 0.36264 0.36947 0.38848 Eigenvalues --- 0.40341 0.41042 0.41210 0.41709 0.42361 Eigenvalues --- 0.43614 0.43711 0.44495 0.45392 0.45917 Eigenvalues --- 0.46424 0.46589 0.46837 0.47352 0.48534 Eigenvalues --- 0.49258 0.50164 0.51554 0.52138 0.53435 Eigenvalues --- 0.53861 0.54050 0.55142 0.56305 0.58169 Eigenvalues --- 0.60691 0.68932 1.26331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.96263967D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.00297 -1.00297 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00090385 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35590 0.00000 -0.00007 0.00002 -0.00005 3.35585 R2 3.20247 0.00001 -0.00002 0.00003 0.00001 3.20249 R3 2.53860 -0.00000 0.00002 -0.00001 0.00001 2.53861 R4 2.57778 0.00001 -0.00007 0.00002 -0.00004 2.57773 R5 1.82664 0.00001 0.00002 0.00000 0.00002 1.82667 R6 2.66518 -0.00001 -0.00008 -0.00000 -0.00009 2.66509 R7 2.56918 -0.00001 -0.00001 -0.00001 -0.00002 2.56917 R8 2.49239 -0.00001 0.00002 -0.00001 0.00002 2.49241 R9 2.55519 -0.00000 -0.00001 0.00000 -0.00001 2.55518 R10 2.49549 0.00000 0.00001 0.00000 0.00001 2.49550 R11 2.54874 0.00001 -0.00002 0.00001 -0.00001 2.54873 R12 2.72226 -0.00000 0.00002 -0.00000 0.00002 2.72228 R13 2.53066 0.00000 -0.00001 0.00000 -0.00001 2.53065 R14 2.53885 -0.00000 0.00002 -0.00000 0.00002 2.53887 R15 2.19683 -0.00000 -0.00000 0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00001 -0.00000 0.00000 2.04376 R17 2.04146 -0.00000 0.00001 -0.00000 0.00000 2.04146 R18 2.92584 0.00000 -0.00001 0.00001 0.00000 2.92584 R19 2.05646 -0.00000 0.00001 -0.00001 0.00000 2.05646 R20 2.06601 0.00000 0.00001 -0.00000 0.00001 2.06602 R21 2.96649 0.00001 0.00010 0.00002 0.00012 2.96661 R22 2.78948 0.00001 -0.00006 0.00002 -0.00004 2.78944 R23 2.64300 -0.00000 0.00001 -0.00001 0.00001 2.64300 R24 2.63794 -0.00000 -0.00001 -0.00000 -0.00001 2.63793 R25 2.62272 0.00000 -0.00001 0.00001 -0.00001 2.62271 R26 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R27 2.64321 0.00000 -0.00001 0.00001 0.00000 2.64321 R28 2.59843 -0.00000 -0.00002 0.00000 -0.00002 2.59841 R29 2.05758 0.00000 0.00000 -0.00000 0.00000 2.05759 R30 2.57905 -0.00000 0.00002 -0.00001 0.00001 2.57906 R31 2.61868 0.00000 0.00002 0.00000 0.00003 2.61871 R32 2.05017 -0.00000 0.00001 -0.00001 0.00000 2.05017 R33 2.64119 -0.00000 0.00000 -0.00001 -0.00001 2.64118 R34 2.04339 -0.00000 0.00001 -0.00001 0.00000 2.04339 R35 2.78142 0.00001 -0.00001 0.00002 0.00001 2.78143 R36 2.64875 0.00000 -0.00000 0.00001 0.00000 2.64875 R37 2.64957 0.00001 -0.00001 0.00001 -0.00000 2.64957 R38 2.61903 -0.00001 0.00001 -0.00001 -0.00000 2.61903 R39 2.05025 0.00000 0.00001 -0.00000 0.00000 2.05025 R40 2.64880 0.00000 -0.00001 0.00001 -0.00000 2.64880 R41 2.04952 0.00000 0.00001 -0.00000 0.00000 2.04953 R42 2.64932 0.00000 -0.00001 0.00000 -0.00001 2.64931 R43 2.70259 -0.00000 0.00002 -0.00001 0.00001 2.70260 R44 2.61826 -0.00001 0.00002 -0.00001 0.00001 2.61827 R45 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R46 2.04889 -0.00000 0.00000 -0.00000 0.00000 2.04889 A1 1.55379 -0.00000 0.00001 -0.00000 0.00001 1.55380 A2 1.89866 -0.00000 0.00004 -0.00002 0.00002 1.89868 A3 1.78690 0.00000 -0.00002 0.00002 -0.00000 1.78689 A4 1.78434 -0.00000 -0.00003 0.00003 0.00000 1.78434 A5 1.91506 -0.00000 0.00003 -0.00003 -0.00000 1.91506 A6 2.10936 0.00000 0.00002 0.00001 0.00003 2.10939 A7 2.25817 0.00000 -0.00005 0.00002 -0.00003 2.25814 A8 1.96008 0.00000 -0.00000 0.00001 0.00001 1.96009 A9 2.01235 0.00000 0.00002 -0.00002 -0.00000 2.01235 A10 2.15039 -0.00000 -0.00002 0.00002 -0.00000 2.15038 A11 2.12043 -0.00000 -0.00000 0.00001 0.00000 2.12043 A12 1.92612 0.00000 -0.00000 0.00001 0.00000 1.92612 A13 2.21527 -0.00000 -0.00000 -0.00002 -0.00002 2.21525 A14 2.14180 0.00000 0.00001 0.00001 0.00002 2.14182 A15 1.96405 0.00000 -0.00000 0.00002 0.00001 1.96407 A16 1.87635 0.00000 -0.00001 0.00002 0.00001 1.87636 A17 1.90975 -0.00000 -0.00003 0.00000 -0.00003 1.90971 A18 1.91878 -0.00000 0.00002 -0.00001 0.00001 1.91878 A19 1.88150 -0.00000 0.00004 -0.00004 -0.00000 1.88150 A20 1.91330 0.00000 -0.00000 0.00000 0.00000 1.91331 A21 1.83701 -0.00000 0.00007 -0.00002 0.00004 1.83706 A22 1.94720 -0.00000 0.00004 -0.00006 -0.00002 1.94718 A23 1.95635 0.00000 0.00007 -0.00001 0.00006 1.95641 A24 1.92994 0.00000 -0.00007 0.00004 -0.00003 1.92991 A25 1.94754 0.00000 0.00001 0.00004 0.00005 1.94759 A26 1.84797 -0.00000 -0.00012 0.00001 -0.00011 1.84786 A27 2.09236 -0.00001 0.00001 -0.00006 -0.00005 2.09231 A28 2.12064 0.00001 -0.00003 0.00005 0.00001 2.12066 A29 2.06858 0.00001 0.00002 0.00002 0.00004 2.06861 A30 2.08263 -0.00001 -0.00001 -0.00001 -0.00001 2.08261 A31 2.13212 0.00000 0.00004 -0.00002 0.00001 2.13213 A32 2.06626 0.00000 -0.00003 0.00003 -0.00000 2.06625 A33 2.06810 0.00000 -0.00000 0.00001 0.00000 2.06810 A34 2.09043 -0.00000 0.00000 -0.00001 -0.00001 2.09043 A35 2.12280 0.00000 -0.00000 0.00000 -0.00000 2.12279 A36 2.05072 0.00000 -0.00001 0.00000 -0.00001 2.05070 A37 2.07687 0.00000 0.00001 0.00000 0.00001 2.07688 A38 2.15322 -0.00000 0.00000 -0.00001 -0.00000 2.15321 A39 2.12872 0.00000 0.00004 0.00001 0.00005 2.12877 A40 2.06678 0.00001 0.00001 0.00002 0.00004 2.06682 A41 2.10768 -0.00000 0.00003 -0.00001 0.00002 2.10771 A42 2.10780 -0.00000 -0.00005 -0.00001 -0.00006 2.10774 A43 2.23263 -0.00000 0.00003 -0.00002 0.00001 2.23264 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00749 0.00000 -0.00004 0.00002 -0.00002 2.00748 A46 1.96467 -0.00000 0.00001 -0.00001 -0.00000 1.96467 A47 2.19017 0.00000 -0.00000 0.00000 0.00000 2.19017 A48 2.12719 -0.00000 -0.00001 0.00001 0.00000 2.12720 A49 1.94606 -0.00000 -0.00000 -0.00001 -0.00001 1.94605 A50 2.10045 0.00000 -0.00004 0.00001 -0.00003 2.10042 A51 2.23662 0.00000 0.00004 -0.00001 0.00004 2.23666 A52 2.00011 0.00000 -0.00002 0.00001 -0.00001 2.00010 A53 2.09291 -0.00000 -0.00002 0.00000 -0.00002 2.09289 A54 2.19011 -0.00000 0.00004 -0.00001 0.00003 2.19014 A55 2.12448 0.00000 -0.00000 0.00001 0.00001 2.12449 A56 2.08107 0.00000 0.00000 -0.00000 0.00000 2.08107 A57 2.07763 -0.00000 -0.00000 -0.00001 -0.00001 2.07762 A58 2.10687 0.00000 -0.00000 0.00001 0.00001 2.10688 A59 2.10599 -0.00000 0.00001 -0.00000 0.00001 2.10600 A60 2.07030 -0.00000 -0.00001 -0.00001 -0.00001 2.07028 A61 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A62 2.10085 -0.00000 -0.00000 0.00000 0.00000 2.10085 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09353 -0.00000 0.00000 -0.00001 -0.00001 2.09352 A65 2.09329 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09637 0.00000 -0.00001 0.00001 0.00000 2.09637 A67 2.09091 0.00000 -0.00000 0.00001 0.00000 2.09091 A68 2.09135 -0.00000 0.00000 -0.00001 -0.00000 2.09135 A69 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10671 -0.00000 0.00000 0.00000 0.00000 2.10672 A71 2.07576 -0.00000 0.00001 -0.00001 0.00000 2.07576 A72 2.10071 0.00000 -0.00001 0.00001 -0.00000 2.10071 A73 3.14044 0.00000 0.00002 0.00000 0.00002 3.14046 A74 3.14143 -0.00000 -0.00001 0.00005 0.00004 3.14147 D1 -0.00502 -0.00000 0.00007 -0.00010 -0.00003 -0.00505 D2 3.08573 -0.00000 0.00012 -0.00011 0.00001 3.08574 D3 -0.00176 0.00000 -0.00005 0.00011 0.00006 -0.00170 D4 3.12973 0.00000 0.00011 0.00005 0.00016 3.12988 D5 -2.89561 -0.00000 0.00018 -0.00020 -0.00001 -2.89562 D6 -0.80178 -0.00000 0.00017 -0.00020 -0.00003 -0.80181 D7 1.26734 -0.00001 0.00009 -0.00022 -0.00013 1.26721 D8 0.00277 0.00000 -0.00002 0.00011 0.00009 0.00287 D9 3.13734 0.00000 -0.00002 0.00003 0.00001 3.13735 D10 -0.00506 -0.00000 0.00003 -0.00011 -0.00009 -0.00514 D11 3.13600 -0.00000 -0.00000 -0.00002 -0.00002 3.13598 D12 -0.00378 0.00000 0.00002 -0.00002 -0.00000 -0.00378 D13 -3.11153 0.00000 0.00008 -0.00002 0.00006 -3.11148 D14 0.00061 -0.00000 -0.00000 -0.00006 -0.00006 0.00055 D15 -3.13409 0.00000 0.00000 0.00002 0.00002 -3.13407 D16 0.00588 0.00000 -0.00003 0.00009 0.00006 0.00594 D17 -3.13520 -0.00000 -0.00000 -0.00000 -0.00001 -3.13520 D18 3.10989 0.00000 -0.00009 0.00009 -0.00000 3.10988 D19 -0.03119 0.00000 -0.00007 0.00000 -0.00007 -0.03126 D20 1.78755 0.00000 -0.00012 0.00002 -0.00010 1.78744 D21 -0.32773 0.00000 -0.00013 0.00001 -0.00013 -0.32785 D22 -2.40444 -0.00000 -0.00011 -0.00001 -0.00012 -2.40456 D23 -1.31282 0.00000 -0.00005 0.00002 -0.00004 -1.31286 D24 2.85509 0.00000 -0.00006 0.00000 -0.00006 2.85503 D25 0.77837 -0.00000 -0.00003 -0.00002 -0.00005 0.77832 D26 0.01066 0.00000 -0.00007 0.00006 -0.00001 0.01065 D27 -3.08218 0.00000 -0.00012 0.00007 -0.00005 -3.08223 D28 -0.01230 0.00000 0.00003 0.00002 0.00005 -0.01224 D29 3.14083 -0.00000 -0.00001 -0.00003 -0.00003 3.14080 D30 1.13679 -0.00000 0.00009 -0.00028 -0.00019 1.13660 D31 -0.96841 -0.00000 0.00004 -0.00022 -0.00018 -0.96860 D32 -3.02043 0.00000 0.00022 -0.00028 -0.00006 -3.02049 D33 -3.05554 -0.00000 0.00008 -0.00025 -0.00017 -3.05571 D34 1.12244 0.00000 0.00003 -0.00019 -0.00016 1.12228 D35 -0.92958 0.00000 0.00021 -0.00025 -0.00003 -0.92961 D36 -0.97069 -0.00000 0.00011 -0.00027 -0.00016 -0.97085 D37 -3.07590 0.00000 0.00006 -0.00021 -0.00015 -3.07605 D38 1.15527 0.00000 0.00024 -0.00027 -0.00003 1.15524 D39 -0.05419 0.00000 0.00001 0.00010 0.00011 -0.05409 D40 -3.13399 0.00000 0.00007 -0.00001 0.00005 -3.13394 D41 1.98398 -0.00000 0.00007 0.00006 0.00013 1.98411 D42 -1.09582 -0.00000 0.00013 -0.00005 0.00008 -1.09574 D43 -2.18698 0.00000 -0.00003 0.00013 0.00011 -2.18687 D44 1.01641 -0.00000 0.00004 0.00002 0.00006 1.01647 D45 0.10772 0.00000 -0.00041 0.00012 -0.00029 0.10743 D46 -3.02100 0.00000 -0.00027 0.00011 -0.00016 -3.02116 D47 -1.94774 0.00000 -0.00055 0.00013 -0.00042 -1.94817 D48 1.20672 0.00000 -0.00041 0.00012 -0.00029 1.20643 D49 2.23465 -0.00000 -0.00040 0.00005 -0.00035 2.23430 D50 -0.89407 -0.00000 -0.00026 0.00004 -0.00022 -0.89429 D51 -3.10573 0.00000 -0.00001 0.00000 -0.00001 -3.10573 D52 -0.03632 -0.00000 0.00001 -0.00006 -0.00005 -0.03638 D53 -0.02409 0.00000 -0.00007 0.00011 0.00004 -0.02405 D54 3.04531 -0.00000 -0.00005 0.00005 -0.00000 3.04530 D55 0.06278 -0.00000 0.00012 -0.00013 -0.00001 0.06277 D56 -3.12453 -0.00000 0.00009 -0.00002 0.00007 -3.12445 D57 -3.01783 -0.00000 0.00018 -0.00024 -0.00005 -3.01789 D58 0.07804 -0.00000 0.00015 -0.00013 0.00002 0.07807 D59 -3.13972 0.00000 -0.00005 0.00003 -0.00001 -3.13974 D60 -0.06378 0.00000 -0.00006 -0.00001 -0.00007 -0.06385 D61 0.07133 0.00000 -0.00007 0.00010 0.00003 0.07136 D62 -3.13591 0.00000 -0.00009 0.00006 -0.00003 -3.13594 D63 -3.11154 -0.00000 0.00010 -0.00012 -0.00003 -3.11156 D64 0.10171 -0.00000 0.00014 -0.00008 0.00006 0.10177 D65 0.09652 -0.00000 0.00012 -0.00008 0.00003 0.09655 D66 -2.97341 -0.00000 0.00015 -0.00004 0.00012 -2.97330 D67 -0.04190 0.00000 -0.00003 0.00007 0.00004 -0.04186 D68 3.02464 0.00000 -0.00007 0.00002 -0.00005 3.02459 D69 3.04989 0.00000 -0.00014 0.00015 0.00002 3.04991 D70 -0.04491 0.00000 -0.00010 0.00004 -0.00006 -0.04497 D71 0.07855 0.00000 0.00016 0.00004 0.00020 0.07874 D72 -3.11834 0.00000 0.00021 0.00003 0.00024 -3.11810 D73 -3.07570 0.00000 0.00002 0.00005 0.00007 -3.07563 D74 0.01060 0.00000 0.00007 0.00004 0.00011 0.01071 D75 0.00835 -0.00000 0.00002 -0.00010 -0.00008 0.00827 D76 3.13766 -0.00000 0.00006 -0.00005 0.00002 3.13768 D77 -3.12215 -0.00000 -0.00015 -0.00003 -0.00019 -3.12234 D78 0.00716 -0.00000 -0.00011 0.00002 -0.00010 0.00707 D79 -3.05723 -0.00000 -0.00104 -0.00017 -0.00121 -3.05843 D80 0.08366 -0.00000 -0.00101 -0.00018 -0.00118 0.08247 D81 0.09724 -0.00000 -0.00108 -0.00022 -0.00130 0.09594 D82 -3.04506 -0.00000 -0.00105 -0.00023 -0.00128 -3.04634 D83 -3.13861 -0.00000 -0.00002 -0.00001 -0.00003 -3.13864 D84 0.01069 -0.00000 -0.00011 -0.00002 -0.00013 0.01056 D85 0.00369 -0.00000 -0.00005 0.00000 -0.00005 0.00364 D86 -3.13020 -0.00000 -0.00014 -0.00001 -0.00015 -3.13035 D87 3.13892 0.00000 0.00002 0.00001 0.00002 3.13894 D88 -0.00172 -0.00000 0.00002 0.00001 0.00002 -0.00170 D89 -0.00336 0.00000 0.00005 -0.00000 0.00004 -0.00332 D90 3.13919 0.00000 0.00005 -0.00000 0.00004 3.13923 D91 -0.00138 0.00000 0.00002 0.00000 0.00002 -0.00136 D92 -3.14026 -0.00000 -0.00001 -0.00000 -0.00002 -3.14028 D93 3.13266 0.00000 0.00011 0.00001 0.00012 3.13278 D94 -0.00622 0.00000 0.00008 0.00001 0.00008 -0.00614 D95 -0.00130 0.00000 0.00002 -0.00000 0.00001 -0.00129 D96 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D97 3.13760 0.00000 0.00005 0.00000 0.00005 3.13764 D98 -0.00269 0.00000 0.00003 0.00000 0.00003 -0.00266 D99 0.00163 -0.00000 -0.00002 0.00000 -0.00002 0.00161 D100 -3.14076 -0.00000 -0.00001 0.00000 -0.00001 -3.14077 D101 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D102 -0.00047 -0.00000 0.00000 0.00000 0.00001 -0.00047 D103 0.00073 -0.00000 -0.00001 0.00000 -0.00001 0.00072 D104 3.14135 0.00000 -0.00001 0.00000 -0.00001 3.14134 D105 -3.14006 -0.00000 -0.00002 -0.00000 -0.00002 -3.14008 D106 0.00056 -0.00000 -0.00002 -0.00000 -0.00002 0.00054 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.005426 0.000006 NO RMS Displacement 0.000904 0.000004 NO Predicted change in Energy=-1.481325D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182830 5.343175 7.723026 2 9 0 -0.333007 7.424594 1.451844 3 9 0 2.958227 10.171810 4.812349 4 8 0 2.719729 5.928171 5.038292 5 1 0 1.769805 5.751851 5.007782 6 7 0 5.165043 6.083197 1.615887 7 7 0 4.921652 8.145323 2.518728 8 7 0 4.750365 7.189665 3.459830 9 7 0 1.883797 7.714351 8.752782 10 7 0 -0.100867 9.169557 15.948634 11 6 0 5.167342 7.430749 1.435719 12 6 0 4.894819 5.970278 2.901886 13 6 0 4.418969 7.540298 4.817206 14 6 0 2.920240 7.320604 5.137732 15 6 0 2.017796 8.107488 4.122415 16 6 0 1.204514 7.407446 3.225397 17 6 0 0.443837 8.113684 2.304090 18 6 0 0.411202 9.512017 2.298014 19 6 0 1.251728 10.170420 3.164440 20 6 0 2.057396 9.500354 4.038814 21 6 0 2.569304 7.837977 6.474919 22 6 0 2.205178 7.114565 7.599382 23 6 0 1.742219 5.491363 9.352705 24 6 0 1.633287 6.831557 9.734077 25 6 0 1.264058 7.310766 11.075878 26 6 0 1.090668 6.429013 12.151561 27 6 0 0.739407 6.902804 13.405730 28 6 0 0.556380 8.278212 13.604403 29 6 0 0.730452 9.169003 12.535914 30 6 0 1.081280 8.684917 11.286008 31 6 0 0.193887 8.770575 14.897274 32 1 0 5.361571 7.900370 0.481049 33 1 0 4.794455 5.054448 3.465997 34 1 0 1.195416 6.325064 3.179141 35 1 0 -0.315886 10.020266 1.666690 36 1 0 2.582782 8.914779 6.606568 37 1 0 1.573769 4.609549 9.955425 38 1 0 1.235608 5.361738 12.021085 39 1 0 0.607880 6.215615 14.234432 40 1 0 0.589047 10.233037 12.692104 41 1 0 1.218012 9.365632 10.453253 42 1 0 4.678808 8.587696 4.957517 43 1 0 5.002001 6.922020 5.505020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.070323 0.000000 3 F 5.691133 5.447238 0.000000 4 O 2.799692 4.941770 4.256336 0.000000 5 H 2.776717 4.456970 4.581111 0.966631 0.000000 6 N 6.836547 5.661697 5.639517 4.209091 4.810652 7 N 6.514438 5.410096 3.636259 4.014029 4.675279 8 N 5.308164 5.470637 3.732860 2.864680 3.653382 9 N 2.602363 7.635566 4.766604 4.205550 4.229589 10 N 9.355057 14.603277 11.592214 11.725950 11.613888 11 C 7.266052 5.500377 4.878035 4.607286 5.207839 12 C 5.567004 5.616745 5.005309 3.049102 3.774681 13 C 4.274513 5.824116 3.009758 2.352711 3.202020 14 C 3.337326 4.917337 2.869963 1.410306 1.949712 15 C 4.542363 3.622784 2.371043 2.465961 2.528715 16 C 5.044501 2.347287 3.638081 2.787601 2.497488 17 C 6.329667 1.343374 4.104802 4.175166 3.827060 18 C 7.067437 2.372168 3.639306 5.067778 4.829854 19 C 6.704472 3.603322 2.372286 4.864465 4.815606 20 C 5.556194 4.088424 1.364077 3.768041 3.882380 21 C 2.816233 5.815976 2.891743 2.394552 2.672753 22 C 1.775840 6.658132 4.204924 2.869054 2.960224 23 C 1.694683 8.394495 6.633256 4.445276 4.352812 24 C 2.561563 8.533076 6.093945 4.903759 4.849976 25 C 3.994642 9.756311 7.091374 6.362624 6.285522 26 C 4.688687 10.839833 8.447506 7.314593 7.207868 27 C 6.067045 12.013231 9.458106 8.653646 8.538849 28 C 6.771290 12.214924 9.308856 9.142266 9.041947 29 C 6.317455 11.270781 8.100745 8.406815 8.332464 30 C 5.007543 10.014959 6.902322 7.022686 6.963696 31 C 8.195901 13.522901 10.550391 10.566866 10.459362 32 H 8.312032 5.796294 5.449372 5.624710 6.165081 33 H 5.002625 5.997106 5.601052 2.745905 3.465831 34 H 4.752471 2.555112 4.535673 2.436698 2.000606 35 H 8.049719 2.604604 4.542902 6.109657 5.807958 36 H 3.763348 6.106853 2.222681 3.376102 3.636091 37 H 2.427502 9.158120 7.701085 5.218255 5.081580 38 H 4.401237 10.882315 8.835728 7.161205 7.044429 39 H 6.755740 12.874061 10.485765 9.439889 9.311080 40 H 7.151407 11.622434 8.228445 9.036178 8.973518 41 H 4.956326 9.338021 5.958026 6.587343 6.558738 42 H 4.940128 6.225820 2.343264 3.304177 4.062861 43 H 3.919188 6.718863 3.901017 2.532654 3.473274 6 7 8 9 10 6 N 0.000000 7 N 2.264227 0.000000 8 N 2.190059 1.352144 0.000000 9 N 8.022624 6.948218 6.042172 0.000000 10 N 15.578288 14.374879 13.543436 7.605052 0.000000 11 C 1.359546 1.320563 2.080629 8.025055 15.537123 12 C 1.318925 2.208699 1.348731 6.807424 14.332129 13 C 3.595582 2.429351 1.440567 4.684672 12.124030 14 C 4.355882 3.397792 2.486334 3.781248 11.376349 15 C 4.503954 3.317473 2.957761 4.648958 12.061351 16 C 4.475482 3.854991 3.560259 5.577419 12.910842 17 C 5.185198 4.483068 4.553650 6.619560 13.696173 18 C 5.900941 4.718127 5.056824 6.860333 13.664514 19 C 5.866638 4.241026 4.605715 6.136884 12.894451 20 C 5.215842 3.514361 3.595356 5.043950 12.108317 21 C 5.781635 4.612966 3.777314 2.381987 9.932482 22 C 6.754756 5.852754 4.859990 1.339165 8.902295 23 C 8.480822 7.990966 6.830750 2.306865 7.773826 24 C 8.884726 8.037449 7.015026 1.343511 6.862525 25 C 10.306116 9.343409 8.376943 2.437977 5.390908 26 C 11.301352 10.507790 9.461404 3.719254 4.831987 27 C 12.619762 11.728676 10.728047 4.859852 3.508645 28 C 13.030057 11.914926 11.031174 5.061443 2.592661 29 C 12.183381 10.906791 10.121895 4.214060 3.512514 30 C 10.814680 9.586700 8.771945 2.829005 4.834504 31 C 14.433628 13.265410 12.412731 6.459581 1.162508 32 H 2.151418 2.098968 3.122789 8.975025 16.452819 33 H 2.149085 3.235275 2.135682 6.595234 14.025496 34 H 4.273195 4.199324 3.669330 5.785280 13.146538 35 H 6.748606 5.627894 6.074089 7.769720 14.308874 36 H 6.292283 4.772087 4.192421 2.556529 9.723224 37 H 9.198738 8.889009 7.677273 3.343989 7.714702 38 H 11.145811 10.565513 9.433447 4.078816 5.631278 39 H 13.416890 12.632898 11.584515 5.824316 3.488064 40 H 12.682409 11.252893 10.574193 4.851640 3.494562 41 H 10.220199 8.840972 8.131439 2.462032 5.654830 42 H 4.204216 2.490453 2.050043 4.793627 11.999522 43 H 3.981904 3.228136 2.077921 4.571536 11.838910 11 12 13 14 15 11 C 0.000000 12 C 2.087316 0.000000 13 C 3.465042 2.521873 0.000000 14 C 4.332032 3.274347 1.548286 0.000000 15 C 4.194753 3.786109 2.563216 1.569860 0.000000 16 C 4.348275 3.973470 3.589460 2.570658 1.398616 17 C 4.850976 4.976222 4.737742 3.845917 2.404930 18 C 5.262708 5.745554 5.127982 4.377392 2.807540 19 C 5.081958 5.566169 4.436281 3.846981 2.400054 20 C 4.553145 4.669583 3.166187 2.589098 1.395934 21 C 5.684116 4.654341 2.501578 1.476110 2.431270 22 C 6.845810 5.532633 3.580869 2.571669 3.620816 23 C 8.841456 7.195923 5.651007 4.743401 5.854569 24 C 9.039431 7.619595 5.695434 4.798104 5.767720 25 C 10.401090 9.043974 7.012640 6.164788 7.039427 26 C 11.508780 10.011918 8.130518 7.303155 8.254940 27 C 12.773664 11.334363 9.365272 8.560980 9.448041 28 C 13.040553 11.776777 9.626991 8.842475 9.595467 29 C 12.079811 10.972159 8.708403 7.933778 8.577355 30 C 10.737646 9.602388 7.368563 6.560825 7.247589 31 C 14.413322 13.184451 10.998758 10.236409 10.948238 32 H 1.081510 3.131064 4.452011 5.289700 4.948058 33 H 3.147679 1.080296 2.854156 3.382728 4.178730 34 H 4.476411 3.726705 3.814623 2.793242 2.177869 35 H 6.068339 6.714132 6.204422 5.459746 3.890421 36 H 5.968247 5.266904 2.909055 2.193798 2.672442 37 H 9.667385 7.914125 6.563974 5.689725 6.815918 38 H 11.479953 9.844792 8.171645 7.352257 8.398806 39 H 13.640832 12.118772 10.245161 9.450818 10.383637 40 H 12.470758 11.513434 9.161505 8.425275 8.944208 41 H 10.032791 9.059276 6.733721 5.944281 6.504005 42 H 3.739017 3.335139 1.088231 2.174985 2.830015 43 H 4.104309 2.773735 1.093289 2.151162 3.496057 16 17 18 19 20 16 C 0.000000 17 C 1.387878 0.000000 18 C 2.432817 1.398727 0.000000 19 C 2.764049 2.371298 1.375018 0.000000 20 C 2.401940 2.745121 2.395929 1.364777 0.000000 21 C 3.550690 4.689290 4.990626 4.258587 2.993352 22 C 4.496538 5.669275 6.088565 5.469554 4.288528 23 C 6.442391 7.631863 8.228361 7.773594 6.663991 24 C 6.548161 7.633043 7.998337 7.379276 6.303837 25 C 7.851302 8.846564 9.089762 8.412409 7.412419 26 C 8.980351 10.011453 10.346931 9.736139 8.728366 27 C 10.203440 11.171392 11.414774 10.762147 9.809357 28 C 10.435616 11.302071 11.374436 10.632816 9.759466 29 C 9.487547 10.290095 10.248618 9.439231 8.606467 30 C 8.162143 9.022610 9.050809 8.258065 7.357959 31 C 11.794584 12.612781 12.622928 11.863304 11.041349 32 H 5.005550 5.249103 5.514065 5.407820 5.112261 33 H 4.299089 5.443972 6.359797 6.230170 5.252208 34 H 1.083409 2.128320 3.398242 3.845797 3.400664 35 H 3.401178 2.149073 1.088827 2.173297 3.395548 36 H 3.950189 4.871155 4.861697 3.898279 2.685571 37 H 7.297799 8.491091 9.166335 8.783192 7.691564 38 H 9.030505 10.130158 10.603894 10.077888 9.028850 39 H 11.089422 12.081499 12.384790 11.772839 10.809312 40 H 9.898551 10.602999 10.420586 9.550887 8.807514 41 H 7.488430 8.281037 8.196359 7.333186 6.470529 42 H 4.057579 5.019994 5.112708 4.179116 2.923827 43 H 4.455696 5.695864 6.169960 5.485887 4.179505 21 22 23 24 25 21 C 0.000000 22 C 1.385759 0.000000 23 C 3.804250 2.433774 0.000000 24 C 3.537106 2.228021 1.397652 0.000000 25 C 4.811490 3.606969 2.551115 1.471869 0.000000 26 C 6.032894 4.736502 3.022797 2.510121 1.401659 27 C 7.229053 5.992246 4.407359 3.779568 2.422788 28 C 7.421267 6.335053 5.220123 4.269890 2.798250 29 C 6.472145 5.546610 4.968050 3.758863 2.422702 30 C 5.106672 4.161775 3.791212 2.479545 1.402090 31 C 8.800477 7.748993 6.625165 5.700023 4.228401 32 H 6.612649 7.826299 9.879742 10.032995 11.374869 33 H 4.664006 5.294649 6.645327 7.241542 8.687057 34 H 3.877967 4.602332 6.253554 6.589041 7.958315 35 H 6.017124 7.070764 9.155413 8.891000 9.918187 36 H 1.084903 2.090223 4.468510 3.875908 4.928145 37 H 4.850542 3.496387 1.081315 2.233799 2.940732 38 H 6.218557 4.854269 2.719138 2.747530 2.166318 39 H 8.166350 6.883557 5.063845 4.656612 3.406815 40 H 6.950620 6.186483 5.913110 4.627140 3.406978 41 H 4.470666 3.766482 4.061522 2.666684 2.147617 42 H 2.704552 3.907482 6.126052 5.930831 7.122177 43 H 2.774473 3.499378 5.241912 5.407527 6.719955 26 27 28 29 30 26 C 0.000000 27 C 1.385930 0.000000 28 C 2.411587 1.401684 0.000000 29 C 2.790166 2.427410 1.401956 0.000000 30 C 2.416273 2.790345 2.411615 1.385526 0.000000 31 C 3.718342 2.451706 1.430153 2.454113 3.719683 32 H 12.514246 13.762519 13.980524 12.975995 11.648328 33 H 9.541829 10.893032 11.451691 10.756815 9.387255 34 H 8.973634 10.253041 10.625876 9.790474 8.444124 35 H 11.171751 12.191689 12.095644 10.952602 9.811550 36 H 6.257186 7.326300 7.313085 6.217145 4.919807 37 H 2.892551 4.226084 5.273444 5.306479 4.315278 38 H 1.084945 2.130338 3.387339 3.874983 3.407004 39 H 2.148714 1.084562 2.157289 3.409177 3.874889 40 H 3.874843 3.409153 2.157475 1.084693 2.148505 41 H 3.394731 3.874494 3.398527 2.147988 1.084227 42 H 8.323998 9.472595 9.584302 8.565018 7.280211 43 H 7.727749 8.977266 9.338245 8.528103 7.204144 31 32 33 34 35 31 C 0.000000 32 H 15.339158 0.000000 33 H 12.870467 4.163029 0.000000 34 H 12.012420 5.207508 3.827511 0.000000 35 H 13.299246 6.175210 7.349316 4.269200 0.000000 36 H 8.629218 6.802403 5.445810 4.514274 5.833248 37 H 6.606064 10.721042 7.258336 7.000298 10.077192 38 H 4.580154 12.515616 9.270888 8.894357 11.459604 39 H 2.671810 14.648942 11.611844 11.071433 13.163466 40 H 2.675392 13.316463 11.385267 10.302253 11.064535 41 H 4.599157 10.897749 8.955390 7.884052 8.943438 42 H 10.906271 4.580103 3.836906 4.518423 6.150510 43 H 10.712122 5.130959 2.772817 4.500684 7.253401 36 37 38 39 40 36 H 0.000000 37 H 5.546886 0.000000 38 H 6.614829 2.224206 0.000000 39 H 8.328867 4.671433 2.453987 0.000000 40 H 6.538083 6.331090 4.959623 4.303349 0.000000 41 H 4.106440 4.795281 4.299950 4.959051 2.482024 42 H 2.686947 7.102536 8.494494 10.404825 8.902648 43 H 3.322216 6.075064 7.686306 9.798466 9.060418 41 42 43 41 H 0.000000 42 H 6.541056 0.000000 43 H 6.691399 1.782888 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156107 0.0582975 0.0551801 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2486426612 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.001049 -0.000606 0.000351 Rot= 1.000000 0.000010 -0.000004 -0.000040 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37361523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1367. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2452 2054. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2536 1385. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289401 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006498 -0.000010841 -0.000008217 2 9 0.000001129 0.000005171 0.000006962 3 9 0.000011430 0.000012689 0.000010975 4 8 0.000000870 -0.000006578 -0.000009630 5 1 -0.000001632 0.000000150 0.000005114 6 7 -0.000011037 0.000000943 0.000013353 7 7 -0.000003370 0.000005334 -0.000001089 8 7 -0.000010284 0.000006766 0.000009064 9 7 -0.000003881 -0.000003277 0.000003670 10 7 -0.000002334 -0.000000937 -0.000000369 11 6 0.000005979 -0.000004114 0.000001905 12 6 0.000010436 -0.000009752 -0.000015252 13 6 0.000011326 0.000000385 -0.000008085 14 6 0.000007282 0.000001152 -0.000008229 15 6 -0.000002078 0.000006222 -0.000003361 16 6 -0.000002215 -0.000006940 0.000004782 17 6 -0.000004875 -0.000005545 -0.000004777 18 6 -0.000003512 0.000000302 0.000001046 19 6 0.000007621 0.000005209 -0.000000045 20 6 -0.000023101 -0.000013542 -0.000012818 21 6 -0.000006866 0.000011683 0.000017879 22 6 -0.000001506 0.000007850 -0.000004070 23 6 -0.000002603 -0.000000425 0.000014490 24 6 0.000005487 0.000001239 -0.000015358 25 6 0.000002188 -0.000008216 0.000001862 26 6 -0.000003080 0.000002208 0.000008188 27 6 0.000003877 -0.000009198 -0.000008227 28 6 -0.000005321 0.000007133 0.000009484 29 6 0.000002913 -0.000004785 -0.000009428 30 6 0.000000056 0.000013231 0.000008188 31 6 0.000009448 -0.000001944 -0.000003806 32 1 -0.000001896 0.000001345 0.000002105 33 1 0.000000054 0.000000127 -0.000004037 34 1 0.000004526 0.000000508 -0.000001302 35 1 0.000001501 0.000000476 -0.000001213 36 1 0.000000129 -0.000003274 -0.000002312 37 1 0.000001385 0.000002621 0.000000121 38 1 -0.000000367 0.000000584 0.000000596 39 1 0.000001156 -0.000000287 -0.000000074 40 1 0.000000564 0.000000383 0.000000302 41 1 0.000000258 -0.000001771 0.000001199 42 1 -0.000003560 -0.000001974 0.000001456 43 1 -0.000002596 -0.000000313 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023101 RMS 0.000006614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020365 RMS 0.000003437 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= -1.98D-08 DEPred=-1.48D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 2.73D-03 DXMaxT set to 9.82D-02 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00118 0.00257 0.00643 0.00936 0.01179 Eigenvalues --- 0.01282 0.01498 0.01561 0.01713 0.01776 Eigenvalues --- 0.01788 0.01828 0.02012 0.02030 0.02062 Eigenvalues --- 0.02063 0.02086 0.02127 0.02133 0.02168 Eigenvalues --- 0.02172 0.02184 0.02199 0.02206 0.02215 Eigenvalues --- 0.02262 0.02281 0.02306 0.02346 0.02432 Eigenvalues --- 0.02494 0.02510 0.02659 0.03392 0.04474 Eigenvalues --- 0.05508 0.06401 0.06706 0.07258 0.07675 Eigenvalues --- 0.08077 0.08249 0.09582 0.12777 0.13758 Eigenvalues --- 0.15684 0.15925 0.15975 0.15987 0.16000 Eigenvalues --- 0.16002 0.16003 0.16007 0.16099 0.16118 Eigenvalues --- 0.16567 0.17466 0.20436 0.22041 0.22326 Eigenvalues --- 0.22936 0.23173 0.23535 0.23621 0.23824 Eigenvalues --- 0.23900 0.24001 0.24768 0.24929 0.24962 Eigenvalues --- 0.25034 0.25041 0.25277 0.25812 0.25855 Eigenvalues --- 0.27768 0.28100 0.30384 0.33347 0.34238 Eigenvalues --- 0.34489 0.34617 0.34951 0.35201 0.35318 Eigenvalues --- 0.35357 0.35383 0.35456 0.35519 0.35672 Eigenvalues --- 0.35833 0.35867 0.36297 0.36918 0.38703 Eigenvalues --- 0.40337 0.41038 0.41570 0.42057 0.42360 Eigenvalues --- 0.43703 0.44015 0.44468 0.45395 0.46083 Eigenvalues --- 0.46457 0.46597 0.46704 0.47723 0.48563 Eigenvalues --- 0.49459 0.50271 0.51545 0.52129 0.53481 Eigenvalues --- 0.53697 0.54240 0.55223 0.56476 0.59732 Eigenvalues --- 0.61485 0.70921 1.26373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.57842848D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.02275 -1.02275 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00096404 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35585 0.00001 -0.00005 0.00003 -0.00002 3.35583 R2 3.20249 0.00001 0.00001 0.00001 0.00002 3.20251 R3 2.53861 -0.00001 0.00001 -0.00001 0.00000 2.53861 R4 2.57773 0.00002 -0.00005 0.00003 -0.00002 2.57772 R5 1.82667 0.00000 0.00002 -0.00000 0.00002 1.82669 R6 2.66509 0.00001 -0.00009 0.00001 -0.00007 2.66502 R7 2.56917 -0.00000 -0.00002 0.00000 -0.00001 2.56916 R8 2.49241 -0.00002 0.00002 -0.00001 0.00000 2.49241 R9 2.55518 -0.00000 -0.00001 0.00000 -0.00001 2.55518 R10 2.49550 -0.00000 0.00001 -0.00001 0.00001 2.49551 R11 2.54873 0.00001 -0.00001 0.00001 0.00000 2.54873 R12 2.72228 -0.00001 0.00002 -0.00002 -0.00000 2.72228 R13 2.53065 -0.00000 -0.00001 -0.00000 -0.00001 2.53065 R14 2.53887 -0.00001 0.00002 -0.00001 0.00001 2.53888 R15 2.19682 0.00000 -0.00000 0.00000 -0.00000 2.19682 R16 2.04376 -0.00000 0.00000 -0.00000 0.00000 2.04376 R17 2.04146 -0.00000 0.00000 -0.00000 0.00000 2.04147 R18 2.92584 -0.00000 0.00000 -0.00001 -0.00001 2.92583 R19 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 R20 2.06602 -0.00000 0.00001 -0.00000 0.00001 2.06602 R21 2.96661 0.00000 0.00012 -0.00001 0.00011 2.96671 R22 2.78944 0.00001 -0.00004 0.00003 -0.00001 2.78943 R23 2.64300 -0.00000 0.00001 -0.00000 0.00000 2.64300 R24 2.63793 0.00000 -0.00001 -0.00001 -0.00002 2.63791 R25 2.62271 0.00000 -0.00001 0.00000 -0.00000 2.62271 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59841 0.00000 -0.00002 0.00001 -0.00001 2.59839 R29 2.05759 -0.00000 0.00000 -0.00000 0.00000 2.05759 R30 2.57906 -0.00000 0.00001 -0.00000 0.00001 2.57906 R31 2.61871 -0.00000 0.00003 -0.00000 0.00002 2.61873 R32 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 R33 2.64118 -0.00000 -0.00001 -0.00000 -0.00001 2.64117 R34 2.04339 -0.00000 0.00000 -0.00000 -0.00000 2.04339 R35 2.78143 0.00000 0.00001 0.00000 0.00001 2.78144 R36 2.64875 0.00000 0.00000 -0.00000 0.00000 2.64875 R37 2.64957 0.00001 -0.00000 0.00000 0.00000 2.64957 R38 2.61903 -0.00001 -0.00000 -0.00000 -0.00001 2.61902 R39 2.05025 -0.00000 0.00000 -0.00000 0.00000 2.05025 R40 2.64880 0.00001 -0.00000 0.00001 0.00000 2.64880 R41 2.04953 -0.00000 0.00000 -0.00000 0.00000 2.04953 R42 2.64931 0.00000 -0.00001 0.00000 -0.00001 2.64931 R43 2.70260 -0.00001 0.00001 -0.00001 0.00000 2.70260 R44 2.61827 -0.00001 0.00001 -0.00001 0.00000 2.61827 R45 2.04977 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 A1 1.55380 -0.00000 0.00001 -0.00001 0.00001 1.55381 A2 1.89868 -0.00000 0.00002 -0.00001 0.00001 1.89869 A3 1.78689 0.00000 -0.00000 0.00001 0.00001 1.78690 A4 1.78434 -0.00000 0.00000 -0.00001 -0.00000 1.78434 A5 1.91506 0.00000 -0.00000 0.00001 0.00001 1.91506 A6 2.10939 -0.00001 0.00003 -0.00002 0.00001 2.10940 A7 2.25814 0.00001 -0.00003 0.00001 -0.00001 2.25813 A8 1.96009 0.00000 0.00001 0.00000 0.00001 1.96010 A9 2.01235 0.00000 -0.00000 -0.00000 -0.00000 2.01235 A10 2.15038 0.00000 -0.00000 0.00001 0.00001 2.15039 A11 2.12043 -0.00000 0.00000 -0.00001 -0.00000 2.12043 A12 1.92612 -0.00000 0.00000 -0.00001 -0.00001 1.92611 A13 2.21525 -0.00000 -0.00002 0.00000 -0.00002 2.21523 A14 2.14182 0.00000 0.00002 0.00001 0.00003 2.14185 A15 1.96407 -0.00000 0.00001 -0.00001 0.00000 1.96407 A16 1.87636 0.00000 0.00001 -0.00001 0.00000 1.87636 A17 1.90971 0.00000 -0.00003 0.00002 -0.00001 1.90970 A18 1.91878 -0.00000 0.00001 -0.00002 -0.00002 1.91877 A19 1.88150 -0.00000 -0.00000 0.00001 0.00001 1.88151 A20 1.91331 0.00000 0.00000 0.00001 0.00001 1.91332 A21 1.83706 -0.00000 0.00005 -0.00002 0.00003 1.83708 A22 1.94718 -0.00000 -0.00002 -0.00001 -0.00002 1.94716 A23 1.95641 0.00000 0.00007 0.00002 0.00008 1.95649 A24 1.92991 0.00000 -0.00003 0.00000 -0.00003 1.92988 A25 1.94759 -0.00000 0.00005 -0.00001 0.00004 1.94763 A26 1.84786 -0.00000 -0.00011 0.00001 -0.00010 1.84776 A27 2.09231 -0.00001 -0.00005 -0.00000 -0.00005 2.09226 A28 2.12066 0.00001 0.00001 -0.00000 0.00001 2.12067 A29 2.06861 0.00000 0.00004 -0.00000 0.00004 2.06865 A30 2.08261 -0.00000 -0.00002 -0.00000 -0.00002 2.08259 A31 2.13213 -0.00000 0.00002 -0.00001 0.00001 2.13214 A32 2.06625 0.00000 -0.00000 0.00001 0.00001 2.06626 A33 2.06810 0.00000 0.00000 0.00001 0.00001 2.06811 A34 2.09043 -0.00000 -0.00001 -0.00000 -0.00001 2.09042 A35 2.12279 0.00000 -0.00000 0.00000 0.00000 2.12280 A36 2.05070 0.00000 -0.00001 0.00001 -0.00001 2.05070 A37 2.07688 0.00000 0.00001 -0.00000 0.00001 2.07689 A38 2.15321 -0.00000 -0.00000 -0.00000 -0.00001 2.15321 A39 2.12877 -0.00000 0.00005 -0.00002 0.00003 2.12880 A40 2.06682 0.00000 0.00004 -0.00001 0.00003 2.06685 A41 2.10771 -0.00001 0.00002 -0.00001 0.00001 2.10772 A42 2.10774 0.00000 -0.00006 0.00002 -0.00004 2.10770 A43 2.23264 -0.00000 0.00001 0.00001 0.00002 2.23266 A44 2.04300 -0.00000 0.00000 -0.00001 -0.00001 2.04299 A45 2.00748 0.00000 -0.00002 0.00001 -0.00001 2.00747 A46 1.96467 -0.00000 -0.00000 -0.00000 -0.00000 1.96467 A47 2.19017 0.00000 0.00000 0.00001 0.00001 2.19019 A48 2.12720 -0.00000 0.00000 -0.00001 -0.00001 2.12718 A49 1.94605 -0.00000 -0.00001 -0.00000 -0.00001 1.94604 A50 2.10042 0.00000 -0.00003 0.00001 -0.00002 2.10040 A51 2.23666 -0.00000 0.00004 -0.00000 0.00003 2.23669 A52 2.00010 0.00000 -0.00001 0.00001 -0.00000 2.00010 A53 2.09289 -0.00000 -0.00002 -0.00000 -0.00002 2.09287 A54 2.19014 -0.00000 0.00003 -0.00001 0.00002 2.19016 A55 2.12449 0.00000 0.00001 0.00001 0.00002 2.12451 A56 2.08107 -0.00000 0.00000 -0.00001 -0.00000 2.08107 A57 2.07762 -0.00000 -0.00001 -0.00000 -0.00002 2.07760 A58 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A59 2.10600 0.00000 0.00001 0.00000 0.00001 2.10600 A60 2.07028 -0.00000 -0.00001 -0.00000 -0.00002 2.07027 A61 2.09071 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10085 -0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09162 -0.00000 -0.00000 -0.00000 -0.00001 2.09162 A64 2.09352 -0.00000 -0.00001 -0.00001 -0.00001 2.09351 A65 2.09330 0.00000 0.00000 0.00000 0.00001 2.09330 A66 2.09637 0.00000 0.00000 0.00000 0.00001 2.09637 A67 2.09091 0.00000 0.00000 0.00000 0.00001 2.09092 A68 2.09135 -0.00000 -0.00000 -0.00000 -0.00001 2.09134 A69 2.10092 -0.00000 -0.00000 -0.00000 -0.00000 2.10092 A70 2.10672 -0.00000 0.00000 0.00000 0.00000 2.10672 A71 2.07576 -0.00000 0.00000 -0.00000 -0.00000 2.07575 A72 2.10071 0.00000 -0.00000 0.00000 -0.00000 2.10071 A73 3.14046 -0.00000 0.00002 -0.00001 0.00002 3.14048 A74 3.14147 -0.00001 0.00004 -0.00008 -0.00004 3.14144 D1 -0.00505 0.00000 -0.00003 0.00014 0.00011 -0.00494 D2 3.08574 -0.00000 0.00001 0.00003 0.00004 3.08578 D3 -0.00170 -0.00000 0.00006 -0.00013 -0.00008 -0.00178 D4 3.12988 0.00000 0.00016 -0.00003 0.00013 3.13001 D5 -2.89562 -0.00000 -0.00001 -0.00013 -0.00014 -2.89576 D6 -0.80181 -0.00000 -0.00003 -0.00014 -0.00017 -0.80199 D7 1.26721 -0.00000 -0.00014 -0.00012 -0.00026 1.26695 D8 0.00287 -0.00000 0.00010 -0.00015 -0.00005 0.00282 D9 3.13735 -0.00000 0.00001 -0.00003 -0.00002 3.13732 D10 -0.00514 0.00000 -0.00009 0.00016 0.00007 -0.00507 D11 3.13598 0.00000 -0.00002 0.00002 0.00000 3.13598 D12 -0.00378 -0.00000 -0.00000 0.00004 0.00004 -0.00375 D13 -3.11148 -0.00000 0.00006 -0.00002 0.00004 -3.11144 D14 0.00055 0.00000 -0.00006 0.00007 0.00001 0.00055 D15 -3.13407 -0.00000 0.00003 -0.00004 -0.00002 -3.13409 D16 0.00594 -0.00000 0.00006 -0.00013 -0.00007 0.00587 D17 -3.13520 0.00000 -0.00001 -0.00000 -0.00001 -3.13521 D18 3.10988 -0.00000 -0.00000 -0.00007 -0.00007 3.10981 D19 -0.03126 0.00000 -0.00007 0.00006 -0.00001 -0.03127 D20 1.78744 0.00000 -0.00011 0.00000 -0.00010 1.78734 D21 -0.32785 0.00000 -0.00013 0.00004 -0.00009 -0.32795 D22 -2.40456 -0.00000 -0.00012 0.00002 -0.00010 -2.40466 D23 -1.31286 -0.00000 -0.00004 -0.00007 -0.00010 -1.31296 D24 2.85503 0.00000 -0.00006 -0.00003 -0.00009 2.85494 D25 0.77832 -0.00000 -0.00005 -0.00005 -0.00010 0.77822 D26 0.01065 -0.00000 -0.00001 -0.00010 -0.00011 0.01054 D27 -3.08223 0.00000 -0.00005 0.00000 -0.00005 -3.08227 D28 -0.01224 -0.00000 0.00005 -0.00000 0.00005 -0.01219 D29 3.14080 0.00000 -0.00003 0.00003 -0.00001 3.14079 D30 1.13660 -0.00000 -0.00020 0.00035 0.00015 1.13675 D31 -0.96860 0.00000 -0.00019 0.00036 0.00017 -0.96842 D32 -3.02049 0.00000 -0.00006 0.00035 0.00029 -3.02020 D33 -3.05571 -0.00000 -0.00017 0.00032 0.00015 -3.05556 D34 1.12228 0.00000 -0.00016 0.00033 0.00017 1.12246 D35 -0.92961 0.00000 -0.00004 0.00032 0.00029 -0.92932 D36 -0.97085 -0.00000 -0.00016 0.00032 0.00016 -0.97070 D37 -3.07605 0.00000 -0.00015 0.00034 0.00018 -3.07587 D38 1.15524 0.00000 -0.00003 0.00032 0.00030 1.15554 D39 -0.05409 0.00000 0.00011 -0.00004 0.00006 -0.05403 D40 -3.13394 0.00000 0.00006 0.00002 0.00008 -3.13386 D41 1.98411 -0.00000 0.00013 -0.00007 0.00007 1.98418 D42 -1.09574 -0.00000 0.00008 -0.00000 0.00008 -1.09566 D43 -2.18687 -0.00000 0.00011 -0.00007 0.00004 -2.18683 D44 1.01647 0.00000 0.00006 -0.00000 0.00005 1.01652 D45 0.10743 0.00000 -0.00030 0.00018 -0.00012 0.10730 D46 -3.02116 0.00000 -0.00017 0.00013 -0.00004 -3.02120 D47 -1.94817 0.00000 -0.00043 0.00019 -0.00024 -1.94841 D48 1.20643 0.00000 -0.00030 0.00014 -0.00016 1.20627 D49 2.23430 0.00000 -0.00035 0.00019 -0.00017 2.23413 D50 -0.89429 0.00000 -0.00022 0.00014 -0.00008 -0.89437 D51 -3.10573 0.00000 -0.00001 0.00005 0.00004 -3.10569 D52 -0.03638 -0.00000 -0.00005 0.00002 -0.00004 -0.03641 D53 -0.02405 0.00000 0.00004 -0.00001 0.00003 -0.02402 D54 3.04530 -0.00000 -0.00000 -0.00005 -0.00005 3.04525 D55 0.06277 -0.00000 -0.00001 -0.00002 -0.00002 0.06275 D56 -3.12445 -0.00000 0.00007 -0.00015 -0.00007 -3.12453 D57 -3.01789 -0.00000 -0.00006 0.00005 -0.00001 -3.01790 D58 0.07807 -0.00000 0.00002 -0.00008 -0.00006 0.07801 D59 -3.13974 0.00000 -0.00001 0.00001 -0.00001 -3.13974 D60 -0.06385 0.00000 -0.00007 0.00008 0.00000 -0.06384 D61 0.07136 0.00000 0.00003 0.00004 0.00007 0.07143 D62 -3.13594 0.00000 -0.00003 0.00011 0.00008 -3.13585 D63 -3.11156 -0.00000 -0.00003 0.00002 -0.00000 -3.11157 D64 0.10177 -0.00000 0.00006 -0.00004 0.00001 0.10178 D65 0.09655 -0.00000 0.00003 -0.00005 -0.00001 0.09654 D66 -2.97330 -0.00000 0.00012 -0.00012 0.00000 -2.97330 D67 -0.04186 -0.00000 0.00004 -0.00005 -0.00001 -0.04187 D68 3.02459 0.00000 -0.00005 0.00002 -0.00003 3.02456 D69 3.04991 0.00000 0.00002 -0.00002 -0.00000 3.04991 D70 -0.04497 0.00000 -0.00007 0.00012 0.00005 -0.04492 D71 0.07874 0.00000 0.00020 0.00006 0.00026 0.07901 D72 -3.11810 0.00000 0.00024 -0.00006 0.00019 -3.11791 D73 -3.07563 0.00000 0.00007 0.00012 0.00018 -3.07544 D74 0.01071 0.00000 0.00011 -0.00000 0.00011 0.01082 D75 0.00827 0.00000 -0.00008 0.00011 0.00003 0.00830 D76 3.13768 0.00000 0.00002 0.00008 0.00010 3.13778 D77 -3.12234 -0.00000 -0.00019 -0.00000 -0.00019 -3.12253 D78 0.00707 -0.00000 -0.00010 -0.00003 -0.00013 0.00694 D79 -3.05843 -0.00000 -0.00123 -0.00018 -0.00141 -3.05985 D80 0.08247 -0.00000 -0.00121 -0.00017 -0.00138 0.08109 D81 0.09594 -0.00000 -0.00133 -0.00015 -0.00148 0.09446 D82 -3.04634 -0.00000 -0.00131 -0.00014 -0.00145 -3.04779 D83 -3.13864 0.00000 -0.00003 -0.00000 -0.00003 -3.13866 D84 0.01056 -0.00000 -0.00013 -0.00001 -0.00014 0.01042 D85 0.00364 -0.00000 -0.00005 -0.00001 -0.00006 0.00359 D86 -3.13035 -0.00000 -0.00015 -0.00002 -0.00017 -3.13052 D87 3.13894 -0.00000 0.00002 -0.00000 0.00002 3.13897 D88 -0.00170 -0.00000 0.00002 -0.00000 0.00002 -0.00168 D89 -0.00332 0.00000 0.00004 0.00001 0.00005 -0.00327 D90 3.13923 0.00000 0.00004 0.00000 0.00005 3.13928 D91 -0.00136 -0.00000 0.00002 0.00000 0.00002 -0.00134 D92 -3.14028 -0.00000 -0.00002 -0.00000 -0.00002 -3.14030 D93 3.13278 0.00000 0.00012 0.00001 0.00013 3.13292 D94 -0.00614 0.00000 0.00009 0.00001 0.00009 -0.00604 D95 -0.00129 0.00000 0.00001 0.00000 0.00002 -0.00127 D96 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14158 D97 3.13764 0.00000 0.00005 0.00001 0.00006 3.13770 D98 -0.00266 0.00000 0.00003 0.00000 0.00004 -0.00263 D99 0.00161 -0.00000 -0.00002 -0.00001 -0.00002 0.00159 D100 -3.14077 -0.00000 -0.00001 -0.00000 -0.00001 -3.14078 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00047 -0.00000 0.00001 0.00000 0.00001 -0.00046 D103 0.00072 0.00000 -0.00001 0.00000 -0.00001 0.00071 D104 3.14134 0.00000 -0.00001 0.00000 -0.00001 3.14134 D105 -3.14008 -0.00000 -0.00002 -0.00000 -0.00002 -3.14010 D106 0.00054 -0.00000 -0.00002 -0.00000 -0.00002 0.00053 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.005823 0.000006 NO RMS Displacement 0.000964 0.000004 NO Predicted change in Energy=-1.289219D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183524 5.342994 7.723302 2 9 0 -0.333264 7.423931 1.452393 3 9 0 2.958112 10.171657 4.812364 4 8 0 2.720232 5.927971 5.038315 5 1 0 1.770316 5.751502 5.008073 6 7 0 5.164881 6.084021 1.615316 7 7 0 4.921280 8.145925 2.518597 8 7 0 4.750404 7.190057 3.459556 9 7 0 1.883972 7.714194 8.752811 10 7 0 -0.101317 9.170009 15.948346 11 6 0 5.166872 7.431600 1.435397 12 6 0 4.895030 5.970801 2.901367 13 6 0 4.419198 7.540353 4.817063 14 6 0 2.920559 7.320388 5.137809 15 6 0 2.017830 8.107205 4.122607 16 6 0 1.204504 7.407015 3.225742 17 6 0 0.443624 8.113131 2.304512 18 6 0 0.410842 9.511460 2.298375 19 6 0 1.251408 10.169980 3.164662 20 6 0 2.057259 9.500065 4.038986 21 6 0 2.569647 7.837759 6.474996 22 6 0 2.205531 7.114364 7.599488 23 6 0 1.742617 5.491241 9.352909 24 6 0 1.633448 6.831447 9.734150 25 6 0 1.264046 7.310755 11.075872 26 6 0 1.088991 6.428954 12.151249 27 6 0 0.737633 6.902857 13.405343 28 6 0 0.556152 8.278435 13.604264 29 6 0 0.731848 9.169267 12.536078 30 6 0 1.082767 8.685069 11.286241 31 6 0 0.193557 8.770917 14.897062 32 1 0 5.360771 7.901442 0.480767 33 1 0 4.795004 5.054830 3.465312 34 1 0 1.195577 6.324631 3.179494 35 1 0 -0.316387 10.019615 1.667135 36 1 0 2.583059 8.914565 6.606614 37 1 0 1.574371 4.609435 9.955697 38 1 0 1.232589 5.361522 12.020574 39 1 0 0.604799 6.215619 14.233798 40 1 0 0.591630 10.233434 12.692452 41 1 0 1.220739 9.365823 10.453723 42 1 0 4.678902 8.587759 4.957553 43 1 0 5.002445 6.922002 5.504634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.070277 0.000000 3 F 5.691181 5.447252 0.000000 4 O 2.799895 4.941717 4.256349 0.000000 5 H 2.776704 4.457009 4.581150 0.966642 0.000000 6 N 6.837039 5.661404 5.639124 4.209226 4.810867 7 N 6.514652 5.410017 3.635793 4.014089 4.675396 8 N 5.308488 5.470565 3.732606 2.864775 3.653529 9 N 2.602347 7.635213 4.766552 4.205639 4.229437 10 N 9.355100 14.602576 11.591958 11.726070 11.613732 11 C 7.266388 5.500167 4.877545 4.607381 5.208007 12 C 5.567537 5.616597 5.005073 3.049283 3.774936 13 C 4.274675 5.824126 3.009744 2.352702 3.202038 14 C 3.337376 4.917355 2.870029 1.410267 1.949691 15 C 4.542392 3.622781 2.371046 2.465958 2.528765 16 C 5.044473 2.347292 3.638098 2.787548 2.497513 17 C 6.329629 1.343375 4.104815 4.175111 3.827094 18 C 7.067415 2.372162 3.639311 5.067736 4.829899 19 C 6.704464 3.603308 2.372291 4.864428 4.815639 20 C 5.556201 4.088446 1.364069 3.768029 3.882421 21 C 2.816241 5.815899 2.891769 2.394581 2.672688 22 C 1.775829 6.657933 4.204935 2.869155 2.960107 23 C 1.694696 8.394207 6.633270 4.445468 4.352712 24 C 2.561559 8.532672 6.093908 4.903900 4.849827 25 C 3.994652 9.755796 7.091273 6.362756 6.285361 26 C 4.688712 10.838741 8.447524 7.314763 7.207503 27 C 6.067072 12.012133 9.458059 8.653801 8.538513 28 C 6.771327 12.214303 9.308663 9.142396 9.041797 29 C 6.317479 11.270702 8.100420 8.406909 8.332490 30 C 5.007561 10.014998 6.902025 7.022782 6.963759 31 C 8.195941 13.522242 10.550164 10.566992 10.459213 32 H 8.312332 5.796042 5.448796 5.624791 6.165234 33 H 5.003334 5.996967 5.600950 2.746159 3.466151 34 H 4.752456 2.555130 4.535682 2.436622 2.000626 35 H 8.049689 2.604605 4.542898 6.109620 5.808010 36 H 3.763342 6.106792 2.222674 3.376110 3.636049 37 H 2.427501 9.157873 7.701099 5.218446 5.081505 38 H 4.401268 10.880802 8.835899 7.161416 7.043891 39 H 6.755769 12.872618 10.485788 9.440059 9.310630 40 H 7.151432 11.622721 8.227991 9.036247 8.973666 41 H 4.956340 9.338619 5.957580 6.587408 6.558998 42 H 4.940120 6.225949 2.343274 3.304146 4.062854 43 H 3.919448 6.718807 3.901127 2.532596 3.473226 6 7 8 9 10 6 N 0.000000 7 N 2.264223 0.000000 8 N 2.190052 1.352141 0.000000 9 N 8.022821 6.948169 6.042326 0.000000 10 N 15.578572 14.374749 13.543607 7.605031 0.000000 11 C 1.359539 1.320567 2.080627 8.025075 15.537103 12 C 1.318926 2.208702 1.348731 6.807737 14.332553 13 C 3.595571 2.429352 1.440566 4.684837 12.124203 14 C 4.355863 3.397745 2.486333 3.781247 11.376315 15 C 4.503745 3.317284 2.957662 4.648780 12.061030 16 C 4.475307 3.854927 3.560217 5.577143 12.910382 17 C 5.184838 4.482891 4.553520 6.619238 13.695553 18 C 5.900406 4.717757 5.056585 6.860031 13.663843 19 C 5.866072 4.240538 4.605419 6.136646 12.893890 20 C 5.215443 3.513957 3.595122 5.043759 12.107900 21 C 5.781637 4.612834 3.777314 2.381986 9.932437 22 C 6.754974 5.852765 4.860159 1.339160 8.902284 23 C 8.481369 7.991187 6.831132 2.306864 7.773881 24 C 8.885107 8.037531 7.015308 1.343515 6.862544 25 C 10.306479 9.343438 8.377203 2.437968 5.390923 26 C 11.302112 10.508207 9.462069 3.719304 4.831994 27 C 12.620450 11.728997 10.728630 4.859879 3.508658 28 C 13.030377 11.914861 11.031384 5.061430 2.592661 29 C 12.183332 10.906352 10.121726 4.213994 3.512511 30 C 10.814616 9.586264 8.771752 2.828922 4.834505 31 C 14.433927 13.265308 12.412918 6.459566 1.162507 32 H 2.151417 2.098970 3.122787 8.974960 16.452649 33 H 2.149076 3.235287 2.135700 6.595754 14.026218 34 H 4.273163 4.199376 3.669359 5.785035 13.146166 35 H 6.748028 5.627508 6.073841 7.769385 14.308077 36 H 6.292125 4.771789 4.192289 2.556516 9.723121 37 H 9.199354 8.889265 7.677672 3.343998 7.714831 38 H 11.146942 10.566310 9.434489 4.078926 5.631277 39 H 13.417815 12.633449 11.585330 5.824366 3.488079 40 H 12.682082 11.252151 10.573737 4.851545 3.494552 41 H 10.219781 8.840157 8.130859 2.461881 5.654826 42 H 4.204216 2.490477 2.050044 4.793614 11.999460 43 H 3.981883 3.228157 2.077913 4.571990 11.839469 11 12 13 14 15 11 C 0.000000 12 C 2.087319 0.000000 13 C 3.465041 2.521864 0.000000 14 C 4.331991 3.274384 1.548283 0.000000 15 C 4.194521 3.786018 2.563232 1.569917 0.000000 16 C 4.348137 3.973400 3.589476 2.570671 1.398618 17 C 4.850661 4.976025 4.737739 3.845936 2.404918 18 C 5.262163 5.745242 5.127959 4.377427 2.807519 19 C 5.081332 5.565825 4.436244 3.847019 2.400021 20 C 4.552681 4.669349 3.166169 2.589149 1.395924 21 C 5.684021 4.654434 2.501605 1.476103 2.431221 22 C 6.845889 5.532945 3.581016 2.571686 3.620727 23 C 8.841805 7.196532 5.651269 4.743457 5.854491 24 C 9.039611 7.620076 5.695673 4.798132 5.767558 25 C 10.401222 9.044449 7.012873 6.164797 7.039206 26 C 11.509296 10.012799 8.131160 7.303261 8.254596 27 C 12.774089 11.335175 9.365836 8.561052 9.447674 28 C 13.040598 11.777225 9.627190 8.842462 9.595188 29 C 12.079489 10.972234 8.708221 7.933675 8.577192 30 C 10.737329 9.602433 7.368339 6.560721 7.247477 31 C 14.413329 13.184885 10.998941 10.236386 10.947939 32 H 1.081511 3.131069 4.452012 5.289641 4.947787 33 H 3.147678 1.080297 2.854170 3.382830 4.178723 34 H 4.476432 3.726728 3.814622 2.793223 2.177874 35 H 6.067754 6.713798 6.204397 5.459783 3.890401 36 H 5.967978 5.266859 2.909013 2.193785 2.672377 37 H 9.667791 7.914775 6.564212 5.689774 6.815863 38 H 11.480843 9.846046 8.172658 7.352472 8.398408 39 H 13.641488 12.119819 10.245948 9.450941 10.383205 40 H 12.470140 11.513237 9.161043 8.425104 8.944111 41 H 10.032117 9.058955 6.733083 5.944084 6.504037 42 H 3.739038 3.335128 1.088230 2.174970 2.830084 43 H 4.104317 2.773684 1.093292 2.151167 3.496088 16 17 18 19 20 16 C 0.000000 17 C 1.387877 0.000000 18 C 2.432817 1.398727 0.000000 19 C 2.764038 2.371287 1.375010 0.000000 20 C 2.401961 2.745142 2.395944 1.364781 0.000000 21 C 3.550606 4.689215 4.990579 4.258558 2.993317 22 C 4.496370 5.669093 6.088413 5.469444 4.288441 23 C 6.442199 7.631618 8.228137 7.773435 6.663891 24 C 6.547873 7.632688 7.997999 7.379020 6.303652 25 C 7.850946 8.846110 9.089308 8.412050 7.412155 26 C 8.979678 10.010554 10.346055 9.735523 8.728005 27 C 10.202765 11.170482 11.413867 10.761488 9.808953 28 C 10.435203 11.301522 11.373856 10.632338 9.759111 29 C 9.487428 10.289969 10.248449 9.439005 8.606202 30 C 8.162101 9.022588 9.050754 8.257933 7.357756 31 C 11.794149 12.612198 12.622303 11.862784 11.040963 32 H 5.005387 5.248732 5.513406 5.407071 5.111722 33 H 4.299053 5.443819 6.359572 6.229946 5.252091 34 H 1.083409 2.128323 3.398244 3.845783 3.400677 35 H 3.401182 2.149080 1.088828 2.173287 3.395557 36 H 3.950115 4.871094 4.861659 3.898255 2.685514 37 H 7.297640 8.490884 9.166146 8.783059 7.691483 38 H 9.029612 10.128952 10.602755 10.077142 9.028475 39 H 11.088569 12.080332 12.383639 11.772037 10.808859 40 H 9.898629 10.603155 10.420690 9.550818 8.807291 41 H 7.488718 8.281473 8.196759 7.333350 6.470443 42 H 4.057680 5.020108 5.112806 4.179186 2.923881 43 H 4.455664 5.695825 6.169944 5.485901 4.179551 21 22 23 24 25 21 C 0.000000 22 C 1.385771 0.000000 23 C 3.804275 2.433784 0.000000 24 C 3.537120 2.228027 1.397646 0.000000 25 C 4.811485 3.606967 2.551130 1.471874 0.000000 26 C 6.032986 4.736558 3.022787 2.510139 1.401660 27 C 7.229110 5.992280 4.407367 3.779582 2.422793 28 C 7.421241 6.335050 5.220170 4.269909 2.798265 29 C 6.472027 5.546557 4.968108 3.758868 2.422706 30 C 5.106548 4.161715 3.791268 2.479547 1.402091 31 C 8.800442 7.748987 6.625217 5.700043 4.228417 32 H 6.612504 7.826315 9.880031 10.033091 11.374899 33 H 4.664237 5.295136 6.646151 7.242247 8.687778 34 H 3.877881 4.602176 6.253386 6.588787 7.958009 35 H 6.017077 7.070598 9.155150 8.890613 9.917662 36 H 1.084903 2.090227 4.468515 3.875903 4.928110 37 H 4.850560 3.496392 1.081315 2.233811 2.940786 38 H 6.218754 4.854387 2.719079 2.747562 2.166324 39 H 8.166455 6.883616 5.063836 4.656629 3.406821 40 H 6.950437 6.186401 5.913181 4.627142 3.406982 41 H 4.470436 3.766369 4.061592 2.666678 2.147615 42 H 2.704458 3.907464 6.126120 5.930877 7.122206 43 H 2.774656 3.499735 5.242402 5.408063 6.720524 26 27 28 29 30 26 C 0.000000 27 C 1.385926 0.000000 28 C 2.411587 1.401684 0.000000 29 C 2.790155 2.427400 1.401953 0.000000 30 C 2.416264 2.790339 2.411618 1.385526 0.000000 31 C 3.718344 2.451712 1.430154 2.454116 3.719689 32 H 12.514650 13.762821 13.980439 12.975548 11.647904 33 H 9.542968 10.894113 11.452417 10.757167 9.387560 34 H 8.972994 10.252417 10.625537 9.790438 8.444155 35 H 11.170702 12.190598 12.094961 10.952434 9.811516 36 H 6.257274 7.326342 7.313010 6.216945 4.919600 37 H 2.892523 4.226107 5.273554 5.306626 4.315417 38 H 1.084946 2.130325 3.387333 3.874972 3.407001 39 H 2.148713 1.084564 2.157288 3.409169 3.874885 40 H 3.874834 3.409145 2.157471 1.084695 2.148505 41 H 3.394724 3.874487 3.398529 2.147988 1.084227 42 H 8.324492 9.472996 9.584277 8.564545 7.279695 43 H 7.728887 8.978318 9.338813 8.528154 7.204114 31 32 33 34 35 31 C 0.000000 32 H 15.339024 0.000000 33 H 12.871190 4.163027 0.000000 34 H 12.012067 5.207524 3.827527 0.000000 35 H 13.298506 6.174483 7.349070 4.269212 0.000000 36 H 8.629130 6.802066 5.445919 4.514201 5.833213 37 H 6.606184 10.721401 7.259198 7.000165 10.076967 38 H 4.580147 12.516398 9.272398 8.893460 11.458222 39 H 2.671813 14.649476 11.613163 11.070616 13.162067 40 H 2.675392 13.315710 11.385359 10.302420 11.064711 41 H 4.599161 10.896978 8.955329 7.884408 8.943955 42 H 10.906223 4.580130 3.836907 4.518496 6.150607 43 H 10.712683 5.130979 2.772760 4.500597 7.253383 36 37 38 39 40 36 H 0.000000 37 H 5.546887 0.000000 38 H 6.615047 2.223998 0.000000 39 H 8.328971 4.671408 2.453970 0.000000 40 H 6.537785 6.331269 4.959614 4.303343 0.000000 41 H 4.106068 4.795447 4.299952 4.959046 2.482022 42 H 2.686776 7.102579 8.495407 10.405484 8.901837 43 H 3.322363 6.075494 7.687937 9.799825 9.060110 41 42 43 41 H 0.000000 42 H 6.540042 0.000000 43 H 6.690817 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156157 0.0582974 0.0551819 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2576931500 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.001412 -0.000805 0.000475 Rot= 1.000000 0.000014 -0.000004 -0.000052 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 402. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 3341 2664. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2002. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2531 1384. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289402 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003818 -0.000013446 -0.000009513 2 9 0.000002016 0.000004517 0.000007755 3 9 0.000012168 0.000012715 0.000011637 4 8 -0.000011015 -0.000025083 -0.000004274 5 1 0.000009669 0.000001376 0.000005508 6 7 -0.000000919 -0.000004187 0.000013439 7 7 -0.000004746 0.000003553 -0.000003461 8 7 -0.000003928 0.000002570 0.000014012 9 7 -0.000005132 -0.000004102 0.000000448 10 7 -0.000001485 -0.000000495 0.000002533 11 6 0.000001627 0.000001259 0.000002185 12 6 -0.000000611 -0.000008066 -0.000021332 13 6 0.000011666 0.000001315 -0.000005897 14 6 0.000002611 0.000029207 -0.000018015 15 6 0.000005250 -0.000008031 0.000007033 16 6 -0.000001653 -0.000001664 0.000001386 17 6 -0.000005657 -0.000008567 -0.000008499 18 6 -0.000005193 0.000001678 0.000001150 19 6 0.000010617 0.000008772 0.000005335 20 6 -0.000026580 -0.000011026 -0.000020789 21 6 -0.000005882 0.000002537 0.000021454 22 6 0.000007751 0.000013108 -0.000002310 23 6 0.000006007 -0.000000922 0.000009843 24 6 0.000001273 0.000002820 -0.000012577 25 6 0.000001090 -0.000008230 0.000002966 26 6 -0.000001384 -0.000000785 0.000005153 27 6 0.000002853 -0.000009089 -0.000003986 28 6 -0.000003936 0.000005391 0.000009959 29 6 0.000002848 -0.000000632 -0.000009321 30 6 -0.000000527 0.000012854 0.000007722 31 6 0.000007562 -0.000002495 -0.000008650 32 1 -0.000001832 0.000000589 0.000002761 33 1 -0.000000400 0.000002163 -0.000002084 34 1 0.000003122 0.000001196 0.000000579 35 1 0.000001286 -0.000000610 -0.000000774 36 1 -0.000001638 -0.000003053 -0.000002988 37 1 0.000001466 0.000002988 -0.000000195 38 1 -0.000000311 0.000002017 0.000001344 39 1 0.000001440 0.000000090 -0.000001441 40 1 0.000000821 -0.000000825 -0.000000223 41 1 -0.000000109 -0.000001817 0.000001913 42 1 -0.000001483 -0.000001860 0.000000920 43 1 -0.000004904 0.000002269 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029207 RMS 0.000007839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023576 RMS 0.000003945 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.44D-08 DEPred=-1.29D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.07D-03 DXMaxT set to 9.82D-02 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00268 0.00518 0.00938 0.01182 Eigenvalues --- 0.01296 0.01492 0.01562 0.01709 0.01784 Eigenvalues --- 0.01799 0.01852 0.02012 0.02056 0.02062 Eigenvalues --- 0.02064 0.02099 0.02127 0.02133 0.02144 Eigenvalues --- 0.02169 0.02172 0.02188 0.02199 0.02206 Eigenvalues --- 0.02249 0.02280 0.02312 0.02349 0.02474 Eigenvalues --- 0.02490 0.02508 0.03008 0.03503 0.04593 Eigenvalues --- 0.05511 0.06353 0.06932 0.07323 0.07668 Eigenvalues --- 0.08151 0.08359 0.09524 0.12740 0.13860 Eigenvalues --- 0.15659 0.15859 0.15979 0.15985 0.16000 Eigenvalues --- 0.16002 0.16005 0.16007 0.16082 0.16162 Eigenvalues --- 0.16614 0.17507 0.20292 0.22032 0.22441 Eigenvalues --- 0.22936 0.23305 0.23565 0.23693 0.23875 Eigenvalues --- 0.23951 0.24163 0.24872 0.24927 0.25020 Eigenvalues --- 0.25033 0.25149 0.25472 0.25851 0.26122 Eigenvalues --- 0.27667 0.28109 0.30604 0.33166 0.34243 Eigenvalues --- 0.34462 0.34531 0.34955 0.35177 0.35319 Eigenvalues --- 0.35359 0.35402 0.35459 0.35517 0.35660 Eigenvalues --- 0.35829 0.35858 0.36344 0.36795 0.38700 Eigenvalues --- 0.40004 0.41075 0.41619 0.42329 0.42394 Eigenvalues --- 0.43759 0.44357 0.44713 0.45388 0.46146 Eigenvalues --- 0.46385 0.46616 0.46638 0.48052 0.48638 Eigenvalues --- 0.49299 0.50256 0.51539 0.52109 0.52649 Eigenvalues --- 0.53635 0.54199 0.55452 0.56600 0.59952 Eigenvalues --- 0.63405 0.68823 1.26560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.03586795D-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: 1.25018 0.10849 -0.35867 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043358 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 3.35583 0.00001 -0.00002 0.00003 0.00001 3.35584 R2 3.20251 0.00001 0.00001 0.00001 0.00002 3.20253 R3 2.53861 -0.00001 0.00000 -0.00001 -0.00001 2.53860 R4 2.57772 0.00002 -0.00002 0.00004 0.00002 2.57774 R5 1.82669 -0.00001 0.00001 0.00000 0.00001 1.82670 R6 2.66502 0.00002 -0.00005 0.00003 -0.00002 2.66500 R7 2.56916 0.00000 -0.00001 0.00000 -0.00001 2.56915 R8 2.49241 -0.00001 0.00001 -0.00002 -0.00001 2.49240 R9 2.55518 -0.00000 -0.00000 0.00000 -0.00000 2.55517 R10 2.49551 -0.00000 0.00001 -0.00000 0.00000 2.49551 R11 2.54873 0.00001 -0.00000 0.00002 0.00001 2.54874 R12 2.72228 -0.00001 0.00001 -0.00002 -0.00001 2.72226 R13 2.53065 -0.00000 -0.00000 -0.00000 -0.00001 2.53064 R14 2.53888 -0.00001 0.00001 -0.00001 -0.00001 2.53887 R15 2.19682 0.00000 -0.00000 0.00000 -0.00000 2.19682 R16 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04376 R17 2.04147 -0.00000 0.00000 -0.00000 0.00000 2.04147 R18 2.92583 -0.00000 -0.00000 -0.00000 -0.00000 2.92583 R19 2.05646 -0.00000 -0.00000 -0.00000 -0.00000 2.05646 R20 2.06602 -0.00000 0.00000 -0.00000 0.00000 2.06602 R21 2.96671 -0.00000 0.00007 -0.00002 0.00005 2.96676 R22 2.78943 0.00001 -0.00002 0.00003 0.00001 2.78944 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63791 0.00001 -0.00001 -0.00000 -0.00001 2.63790 R25 2.62271 0.00000 -0.00000 0.00000 0.00000 2.62271 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00001 0.00000 -0.00000 -0.00000 2.64321 R28 2.59839 0.00000 -0.00001 0.00001 -0.00000 2.59839 R29 2.05759 -0.00000 0.00000 -0.00000 0.00000 2.05759 R30 2.57906 -0.00001 0.00000 -0.00001 -0.00000 2.57906 R31 2.61873 -0.00001 0.00002 -0.00001 0.00000 2.61873 R32 2.05017 -0.00000 0.00000 -0.00001 -0.00001 2.05016 R33 2.64117 -0.00000 -0.00001 0.00000 -0.00001 2.64116 R34 2.04339 -0.00000 0.00000 -0.00000 -0.00000 2.04339 R35 2.78144 0.00000 0.00000 0.00001 0.00001 2.78145 R36 2.64875 0.00000 0.00000 -0.00000 0.00000 2.64876 R37 2.64957 0.00001 -0.00000 0.00001 0.00001 2.64958 R38 2.61902 -0.00001 -0.00000 -0.00001 -0.00001 2.61901 R39 2.05025 -0.00000 0.00000 -0.00000 0.00000 2.05025 R40 2.64880 0.00001 -0.00000 0.00001 0.00001 2.64881 R41 2.04953 -0.00000 0.00000 -0.00000 0.00000 2.04953 R42 2.64931 0.00000 -0.00000 0.00000 -0.00000 2.64931 R43 2.70260 -0.00001 0.00000 -0.00001 -0.00001 2.70259 R44 2.61827 -0.00001 0.00000 -0.00001 -0.00001 2.61826 R45 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 A1 1.55381 -0.00001 0.00001 -0.00001 -0.00000 1.55380 A2 1.89869 0.00000 0.00001 -0.00001 -0.00000 1.89869 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 -0.00000 -0.00001 -0.00001 1.78433 A5 1.91506 -0.00000 0.00000 0.00000 0.00000 1.91507 A6 2.10940 -0.00000 0.00001 -0.00002 -0.00000 2.10939 A7 2.25813 0.00001 -0.00001 0.00001 0.00000 2.25813 A8 1.96010 -0.00000 0.00000 -0.00000 0.00000 1.96010 A9 2.01235 0.00000 -0.00000 0.00001 0.00001 2.01235 A10 2.15039 -0.00000 0.00000 0.00000 0.00000 2.15039 A11 2.12043 -0.00000 0.00000 -0.00001 -0.00001 2.12042 A12 1.92611 0.00000 -0.00000 -0.00000 -0.00000 1.92610 A13 2.21523 -0.00000 -0.00001 -0.00000 -0.00002 2.21521 A14 2.14185 -0.00000 0.00001 0.00001 0.00002 2.14187 A15 1.96407 -0.00000 0.00001 -0.00001 -0.00001 1.96406 A16 1.87636 0.00000 0.00000 0.00002 0.00002 1.87638 A17 1.90970 0.00000 -0.00002 0.00000 -0.00001 1.90969 A18 1.91877 0.00000 -0.00000 -0.00000 -0.00000 1.91877 A19 1.88151 -0.00000 0.00000 -0.00002 -0.00002 1.88149 A20 1.91332 -0.00000 0.00000 0.00001 0.00001 1.91333 A21 1.83708 -0.00000 0.00002 -0.00003 -0.00001 1.83708 A22 1.94716 0.00000 -0.00001 0.00001 -0.00000 1.94715 A23 1.95649 -0.00000 0.00004 -0.00002 0.00002 1.95651 A24 1.92988 0.00000 -0.00002 0.00001 -0.00001 1.92987 A25 1.94763 0.00000 0.00003 -0.00001 0.00002 1.94765 A26 1.84776 0.00000 -0.00006 0.00004 -0.00002 1.84774 A27 2.09226 -0.00000 -0.00003 -0.00000 -0.00003 2.09223 A28 2.12067 0.00001 0.00001 0.00000 0.00001 2.12068 A29 2.06865 -0.00000 0.00002 -0.00000 0.00002 2.06867 A30 2.08259 -0.00000 -0.00001 -0.00001 -0.00002 2.08258 A31 2.13214 -0.00000 0.00001 -0.00001 -0.00001 2.13213 A32 2.06626 0.00000 0.00000 0.00002 0.00002 2.06628 A33 2.06811 0.00000 0.00000 0.00000 0.00001 2.06812 A34 2.09042 -0.00000 -0.00000 -0.00001 -0.00001 2.09041 A35 2.12280 0.00000 -0.00000 0.00001 0.00001 2.12280 A36 2.05070 0.00000 -0.00001 0.00001 0.00000 2.05070 A37 2.07689 -0.00000 0.00001 -0.00000 0.00001 2.07690 A38 2.15321 -0.00000 -0.00000 -0.00000 -0.00001 2.15320 A39 2.12880 -0.00001 0.00002 -0.00002 -0.00000 2.12879 A40 2.06685 -0.00000 0.00002 -0.00001 0.00001 2.06685 A41 2.10772 -0.00001 0.00001 -0.00002 -0.00001 2.10771 A42 2.10770 0.00001 -0.00003 0.00003 -0.00000 2.10770 A43 2.23266 -0.00001 0.00001 -0.00003 -0.00002 2.23264 A44 2.04299 0.00000 -0.00000 0.00000 0.00000 2.04300 A45 2.00747 0.00001 -0.00001 0.00003 0.00002 2.00748 A46 1.96467 0.00000 -0.00000 0.00000 0.00000 1.96467 A47 2.19019 -0.00000 0.00000 -0.00001 -0.00000 2.19018 A48 2.12718 0.00000 -0.00000 0.00000 0.00000 2.12719 A49 1.94604 0.00000 -0.00001 0.00000 -0.00001 1.94604 A50 2.10040 0.00000 -0.00001 0.00001 -0.00001 2.10039 A51 2.23669 -0.00000 0.00002 -0.00001 0.00001 2.23671 A52 2.00010 0.00000 -0.00000 0.00001 0.00001 2.00010 A53 2.09287 0.00000 -0.00001 0.00000 -0.00001 2.09285 A54 2.19016 -0.00000 0.00002 -0.00001 0.00000 2.19017 A55 2.12451 0.00000 0.00001 0.00000 0.00001 2.12453 A56 2.08107 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A57 2.07760 -0.00000 -0.00001 -0.00000 -0.00001 2.07759 A58 2.10689 0.00000 0.00001 0.00000 0.00001 2.10690 A59 2.10600 0.00000 0.00000 0.00000 0.00001 2.10601 A60 2.07027 -0.00000 -0.00001 -0.00000 -0.00001 2.07026 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09162 0.00000 -0.00000 -0.00000 -0.00000 2.09161 A64 2.09351 0.00000 -0.00000 -0.00000 -0.00001 2.09350 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09331 A66 2.09637 0.00000 0.00000 0.00000 0.00001 2.09638 A67 2.09092 0.00000 0.00000 0.00000 0.00001 2.09093 A68 2.09134 0.00000 -0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 -0.00000 -0.00000 -0.00000 2.10092 A70 2.10672 0.00000 0.00000 -0.00000 0.00000 2.10672 A71 2.07575 -0.00000 -0.00000 -0.00000 -0.00000 2.07575 A72 2.10071 0.00000 -0.00000 0.00000 0.00000 2.10071 A73 3.14048 -0.00000 0.00001 -0.00001 0.00000 3.14048 A74 3.14144 -0.00000 0.00000 -0.00003 -0.00003 3.14141 D1 -0.00494 -0.00000 0.00002 -0.00010 -0.00008 -0.00502 D2 3.08578 -0.00000 0.00001 -0.00010 -0.00009 3.08569 D3 -0.00178 0.00000 0.00000 0.00009 0.00009 -0.00169 D4 3.13001 0.00000 0.00009 0.00002 0.00011 3.13013 D5 -2.89576 -0.00000 -0.00004 -0.00028 -0.00032 -2.89608 D6 -0.80199 -0.00000 -0.00005 -0.00028 -0.00034 -0.80232 D7 1.26695 -0.00000 -0.00011 -0.00024 -0.00035 1.26660 D8 0.00282 -0.00000 0.00002 0.00002 0.00004 0.00285 D9 3.13732 0.00000 -0.00000 0.00001 0.00001 3.13733 D10 -0.00507 -0.00000 -0.00001 -0.00003 -0.00004 -0.00512 D11 3.13598 0.00000 -0.00001 -0.00001 -0.00001 3.13596 D12 -0.00375 -0.00000 0.00001 -0.00002 -0.00001 -0.00376 D13 -3.11144 -0.00000 0.00003 -0.00005 -0.00002 -3.11146 D14 0.00055 0.00000 -0.00002 0.00001 -0.00001 0.00054 D15 -3.13409 0.00000 0.00000 0.00001 0.00001 -3.13407 D16 0.00587 0.00000 0.00000 0.00004 0.00004 0.00591 D17 -3.13521 0.00000 -0.00000 0.00002 0.00001 -3.13520 D18 3.10981 0.00000 -0.00002 0.00006 0.00004 3.10985 D19 -0.03127 0.00000 -0.00003 0.00004 0.00001 -0.03126 D20 1.78734 0.00000 -0.00006 0.00005 -0.00001 1.78733 D21 -0.32795 0.00000 -0.00007 0.00004 -0.00002 -0.32797 D22 -2.40466 -0.00000 -0.00007 0.00002 -0.00005 -2.40471 D23 -1.31296 0.00000 -0.00004 0.00002 -0.00002 -1.31298 D24 2.85494 0.00000 -0.00004 0.00002 -0.00003 2.85491 D25 0.77822 -0.00000 -0.00004 -0.00001 -0.00005 0.77817 D26 0.01054 0.00000 -0.00003 0.00007 0.00004 0.01058 D27 -3.08227 0.00000 -0.00003 0.00008 0.00005 -3.08222 D28 -0.01219 -0.00000 0.00003 -0.00000 0.00003 -0.01216 D29 3.14079 -0.00000 -0.00001 -0.00002 -0.00004 3.14075 D30 1.13675 0.00000 -0.00003 -0.00009 -0.00012 1.13662 D31 -0.96842 -0.00000 -0.00002 -0.00009 -0.00011 -0.96853 D32 -3.02020 -0.00001 0.00005 -0.00014 -0.00009 -3.02029 D33 -3.05556 0.00000 -0.00002 -0.00007 -0.00010 -3.05566 D34 1.12246 0.00000 -0.00001 -0.00007 -0.00008 1.12237 D35 -0.92932 -0.00000 0.00006 -0.00012 -0.00006 -0.92939 D36 -0.97070 0.00000 -0.00002 -0.00007 -0.00009 -0.97079 D37 -3.07587 0.00000 -0.00001 -0.00007 -0.00008 -3.07594 D38 1.15554 -0.00000 0.00006 -0.00012 -0.00006 1.15548 D39 -0.05403 -0.00000 0.00005 -0.00004 0.00002 -0.05401 D40 -3.13386 0.00000 0.00004 0.00002 0.00006 -3.13380 D41 1.98418 -0.00000 0.00006 -0.00006 0.00000 1.98418 D42 -1.09566 -0.00000 0.00005 -0.00000 0.00005 -1.09561 D43 -2.18683 0.00000 0.00005 -0.00004 0.00001 -2.18682 D44 1.01652 0.00000 0.00003 0.00002 0.00005 1.01657 D45 0.10730 -0.00000 -0.00014 0.00017 0.00003 0.10734 D46 -3.02120 -0.00000 -0.00007 0.00012 0.00005 -3.02115 D47 -1.94841 0.00000 -0.00021 0.00023 0.00001 -1.94839 D48 1.20627 0.00000 -0.00014 0.00018 0.00003 1.20631 D49 2.23413 0.00000 -0.00017 0.00019 0.00003 2.23416 D50 -0.89437 -0.00000 -0.00010 0.00014 0.00005 -0.89433 D51 -3.10569 0.00000 0.00001 0.00005 0.00006 -3.10563 D52 -0.03641 -0.00000 -0.00003 0.00002 -0.00000 -0.03642 D53 -0.02402 0.00000 0.00002 -0.00000 0.00002 -0.02401 D54 3.04525 -0.00000 -0.00001 -0.00003 -0.00005 3.04521 D55 0.06275 -0.00000 -0.00001 -0.00006 -0.00007 0.06268 D56 -3.12453 -0.00000 0.00001 -0.00013 -0.00013 -3.12466 D57 -3.01790 -0.00000 -0.00002 -0.00001 -0.00003 -3.01792 D58 0.07801 -0.00000 -0.00001 -0.00008 -0.00008 0.07793 D59 -3.13974 0.00000 -0.00001 0.00004 0.00003 -3.13971 D60 -0.06384 0.00000 -0.00002 0.00007 0.00004 -0.06380 D61 0.07143 0.00000 0.00003 0.00007 0.00010 0.07153 D62 -3.13585 0.00000 0.00001 0.00010 0.00011 -3.13575 D63 -3.11157 -0.00000 -0.00001 -0.00002 -0.00003 -3.11160 D64 0.10178 -0.00000 0.00002 -0.00009 -0.00007 0.10172 D65 0.09654 -0.00000 0.00001 -0.00005 -0.00004 0.09650 D66 -2.97330 -0.00000 0.00004 -0.00012 -0.00007 -2.97337 D67 -0.04187 -0.00000 0.00001 -0.00004 -0.00003 -0.04190 D68 3.02456 0.00000 -0.00003 0.00004 0.00001 3.02457 D69 3.04991 0.00000 0.00001 0.00003 0.00003 3.04994 D70 -0.04492 0.00000 -0.00001 0.00010 0.00009 -0.04483 D71 0.07901 -0.00000 0.00014 -0.00005 0.00008 0.07909 D72 -3.11791 -0.00000 0.00013 -0.00006 0.00007 -3.11784 D73 -3.07544 -0.00000 0.00007 -0.00000 0.00007 -3.07538 D74 0.01082 0.00000 0.00007 -0.00001 0.00006 0.01088 D75 0.00830 -0.00000 -0.00002 -0.00007 -0.00009 0.00821 D76 3.13778 -0.00000 0.00003 -0.00005 -0.00002 3.13775 D77 -3.12253 -0.00000 -0.00012 0.00000 -0.00011 -3.12265 D78 0.00694 0.00000 -0.00007 0.00002 -0.00004 0.00690 D79 -3.05985 -0.00000 -0.00079 -0.00004 -0.00082 -3.06067 D80 0.08109 -0.00000 -0.00077 -0.00003 -0.00081 0.08028 D81 0.09446 -0.00000 -0.00084 -0.00006 -0.00090 0.09356 D82 -3.04779 -0.00000 -0.00082 -0.00006 -0.00088 -3.04867 D83 -3.13866 -0.00000 -0.00002 0.00000 -0.00001 -3.13868 D84 0.01042 -0.00000 -0.00008 0.00000 -0.00008 0.01034 D85 0.00359 -0.00000 -0.00003 -0.00000 -0.00003 0.00355 D86 -3.13052 -0.00000 -0.00010 -0.00000 -0.00010 -3.13062 D87 3.13897 0.00000 0.00001 0.00000 0.00001 3.13898 D88 -0.00168 0.00000 0.00001 -0.00000 0.00001 -0.00167 D89 -0.00327 0.00000 0.00003 0.00000 0.00003 -0.00324 D90 3.13928 0.00000 0.00003 0.00000 0.00003 3.13930 D91 -0.00134 -0.00000 0.00001 -0.00000 0.00001 -0.00133 D92 -3.14030 -0.00000 -0.00001 -0.00000 -0.00001 -3.14031 D93 3.13292 0.00000 0.00008 -0.00000 0.00008 3.13299 D94 -0.00604 0.00000 0.00005 -0.00000 0.00005 -0.00599 D95 -0.00127 0.00000 0.00001 0.00000 0.00001 -0.00126 D96 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D97 3.13770 0.00000 0.00003 0.00000 0.00003 3.13774 D98 -0.00263 0.00000 0.00002 0.00000 0.00002 -0.00260 D99 0.00159 -0.00000 -0.00001 -0.00000 -0.00001 0.00158 D100 -3.14078 -0.00000 -0.00001 -0.00000 -0.00001 -3.14079 D101 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D102 -0.00046 -0.00000 0.00000 0.00000 0.00001 -0.00045 D103 0.00071 -0.00000 -0.00001 -0.00000 -0.00001 0.00070 D104 3.14134 -0.00000 -0.00001 0.00000 -0.00001 3.14133 D105 -3.14010 -0.00000 -0.00001 -0.00000 -0.00001 -3.14012 D106 0.00053 -0.00000 -0.00001 0.00000 -0.00001 0.00052 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002556 0.000006 NO RMS Displacement 0.000434 0.000004 NO Predicted change in Energy=-9.698593D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183905 5.343035 7.723341 2 9 0 -0.333343 7.423688 1.452441 3 9 0 2.957849 10.171785 4.812307 4 8 0 2.720349 5.928063 5.038305 5 1 0 1.770435 5.751486 5.008381 6 7 0 5.164993 6.083983 1.615441 7 7 0 4.921109 8.145960 2.518484 8 7 0 4.750374 7.190174 3.459550 9 7 0 1.883886 7.714206 8.752791 10 7 0 -0.101427 9.169955 15.948319 11 6 0 5.166783 7.431538 1.435366 12 6 0 4.895140 5.970868 2.901494 13 6 0 4.419158 7.540582 4.817018 14 6 0 2.920550 7.320485 5.137808 15 6 0 2.017718 8.107236 4.122605 16 6 0 1.204444 7.406936 3.225779 17 6 0 0.443533 8.112963 2.304505 18 6 0 0.410710 9.511290 2.298255 19 6 0 1.251232 10.169907 3.164509 20 6 0 2.057059 9.500089 4.038929 21 6 0 2.569597 7.837849 6.474993 22 6 0 2.205582 7.114412 7.599491 23 6 0 1.743063 5.491242 9.352982 24 6 0 1.633558 6.831436 9.734157 25 6 0 1.264089 7.310724 11.075873 26 6 0 1.088276 6.428853 12.151069 27 6 0 0.736887 6.902748 13.405152 28 6 0 0.556124 8.278397 13.604258 29 6 0 0.732557 9.169296 12.536250 30 6 0 1.083500 8.685107 11.286420 31 6 0 0.193498 8.770870 14.897047 32 1 0 5.360619 7.901302 0.480686 33 1 0 4.795235 5.054936 3.465523 34 1 0 1.195635 6.324550 3.179565 35 1 0 -0.316493 10.019380 1.666934 36 1 0 2.582870 8.914657 6.606584 37 1 0 1.575115 4.609417 9.955824 38 1 0 1.231237 5.361353 12.020250 39 1 0 0.603454 6.215447 14.233460 40 1 0 0.592888 10.233516 12.692760 41 1 0 1.222033 9.365915 10.454041 42 1 0 4.678751 8.588028 4.957416 43 1 0 5.002466 6.922341 5.504636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.070349 0.000000 3 F 5.691216 5.447263 0.000000 4 O 2.799902 4.941695 4.256367 0.000000 5 H 2.776473 4.457224 4.581205 0.966650 0.000000 6 N 6.836837 5.661544 5.639288 4.209109 4.810990 7 N 6.514538 5.409934 3.635929 4.013963 4.675449 8 N 5.308352 5.470575 3.732707 2.864680 3.653592 9 N 2.602351 7.635156 4.766604 4.205637 4.229154 10 N 9.355123 14.602524 11.591963 11.726069 11.613442 11 C 7.266226 5.500158 4.877712 4.607238 5.208089 12 C 5.567332 5.616713 5.005198 3.049182 3.775034 13 C 4.274609 5.824114 3.009763 2.352687 3.202064 14 C 3.337355 4.917357 2.870062 1.410255 1.949685 15 C 4.542437 3.622775 2.371054 2.465967 2.528894 16 C 5.044512 2.347295 3.638116 2.787523 2.497705 17 C 6.329707 1.343371 4.104827 4.175087 3.827295 18 C 7.067541 2.372151 3.639316 5.067724 4.830089 19 C 6.704590 3.603301 2.372294 4.864428 4.815795 20 C 5.556265 4.088445 1.364079 3.768033 3.882526 21 C 2.816244 5.815893 2.891803 2.394593 2.672549 22 C 1.775834 6.657928 4.204977 2.869160 2.959860 23 C 1.694708 8.394305 6.633319 4.445485 4.352474 24 C 2.561562 8.532660 6.093955 4.903899 4.849535 25 C 3.994663 9.755767 7.091316 6.362757 6.285067 26 C 4.688729 10.838419 8.447620 7.314770 7.207091 27 C 6.067087 12.011830 9.458132 8.653800 8.538114 28 C 6.771352 12.214267 9.308685 9.142400 9.041512 29 C 6.317497 11.270940 8.100383 8.406907 8.332312 30 C 5.007581 10.015277 6.901996 7.022785 6.963605 31 C 8.195964 13.522200 10.550175 10.566992 10.458926 32 H 8.312177 5.796000 5.448975 5.624641 6.165318 33 H 5.003105 5.997149 5.601068 2.746114 3.466267 34 H 4.752468 2.555159 4.535687 2.436569 2.000841 35 H 8.049862 2.604594 4.542897 6.109618 5.808223 36 H 3.763350 6.106757 2.222704 3.376113 3.635925 37 H 2.427509 9.158048 7.701147 5.218465 5.081305 38 H 4.401288 10.880244 8.836057 7.161436 7.043383 39 H 6.755781 12.872136 10.485892 9.440059 9.310166 40 H 7.151452 11.623158 8.227903 9.036243 8.973566 41 H 4.956358 9.339177 5.957487 6.587410 6.558967 42 H 4.940099 6.225883 2.343256 3.304133 4.062865 43 H 3.919329 6.718816 3.901111 2.532609 3.473210 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190048 1.352139 0.000000 9 N 8.022784 6.948217 6.042331 0.000000 10 N 15.578505 14.374800 13.543591 7.605018 0.000000 11 C 1.359535 1.320568 2.080618 8.025087 15.537114 12 C 1.318919 2.208708 1.348737 6.807684 14.332463 13 C 3.595560 2.429340 1.440559 4.684876 12.124207 14 C 4.355862 3.397720 2.486320 3.781242 11.376292 15 C 4.503861 3.317285 2.957711 4.648764 12.060998 16 C 4.475415 3.854869 3.560232 5.577089 12.910328 17 C 5.184955 4.482807 4.553521 6.619216 13.695542 18 C 5.900499 4.717661 5.056567 6.860087 13.663931 19 C 5.866167 4.240484 4.605416 6.136743 12.894006 20 C 5.215585 3.514000 3.595181 5.043795 12.107916 21 C 5.781641 4.612862 3.777322 2.381985 9.932411 22 C 6.754906 5.852760 4.860125 1.339157 8.902274 23 C 8.481185 7.991111 6.831020 2.306865 7.773901 24 C 8.885003 8.037530 7.015264 1.343512 6.862554 25 C 10.306393 9.343463 8.377177 2.437961 5.390928 26 C 11.302125 10.508366 9.462192 3.719331 4.831992 27 C 12.620451 11.729144 10.728732 4.859890 3.508660 28 C 13.030306 11.914907 11.031367 5.061422 2.592657 29 C 12.183174 10.906273 10.121574 4.213953 3.512513 30 C 10.814448 9.586168 8.771584 2.828877 4.834504 31 C 14.433856 13.265354 12.412899 6.459553 1.162507 32 H 2.151415 2.098964 3.122776 8.974987 16.452692 33 H 2.149061 3.235298 2.135718 6.595671 14.026078 34 H 4.273191 4.199251 3.669314 5.784953 13.146093 35 H 6.748089 5.627372 6.073798 7.769484 14.308240 36 H 6.292185 4.771877 4.192342 2.556534 9.723098 37 H 9.199106 8.889141 7.677509 3.344001 7.714876 38 H 11.147049 10.566586 9.434750 4.078989 5.631267 39 H 13.417874 12.633672 11.585516 5.824390 3.488082 40 H 12.681868 11.251989 10.573494 4.851490 3.494553 41 H 10.219533 8.839938 8.130556 2.461796 5.654824 42 H 4.204221 2.490492 2.050056 4.793716 11.999529 43 H 3.981846 3.228152 2.077899 4.571991 11.839426 11 12 13 14 15 11 C 0.000000 12 C 2.087313 0.000000 13 C 3.465026 2.521863 0.000000 14 C 4.331971 3.274382 1.548281 0.000000 15 C 4.194572 3.786124 2.563244 1.569943 0.000000 16 C 4.348139 3.973498 3.589469 2.570671 1.398618 17 C 4.850654 4.976120 4.737715 3.845939 2.404908 18 C 5.262146 5.745311 5.127915 4.377440 2.807507 19 C 5.081353 5.565894 4.436202 3.847043 2.400013 20 C 4.552782 4.669460 3.166165 2.589174 1.395918 21 C 5.684039 4.654424 2.501624 1.476108 2.431228 22 C 6.845854 5.532865 3.581019 2.571678 3.620736 23 C 8.841677 7.196342 5.651216 4.743448 5.854546 24 C 9.039565 7.619960 5.695675 4.798119 5.767561 25 C 10.401201 9.044348 7.012885 6.164785 7.039200 26 C 11.509382 10.012822 8.131360 7.303292 8.254518 27 C 12.774168 11.335180 9.366002 8.561067 9.447593 28 C 13.040601 11.777135 9.627200 8.842448 9.595171 29 C 12.079395 10.972036 8.708058 7.933622 8.577239 30 C 10.737220 9.602223 7.368156 6.560669 7.247548 31 C 14.413335 13.184792 10.998945 10.236365 10.947913 32 H 1.081511 3.131063 4.451993 5.289619 4.947824 33 H 3.147669 1.080298 2.854192 3.382853 4.178863 34 H 4.476346 3.726761 3.814589 2.793194 2.177869 35 H 6.067691 6.713845 6.204343 5.459803 3.890393 36 H 5.968060 5.266895 2.909051 2.193790 2.672355 37 H 9.667608 7.914524 6.564117 5.689759 6.815943 38 H 11.481026 9.846188 8.173031 7.352550 8.398287 39 H 13.641630 12.119895 10.246217 9.450975 10.383083 40 H 12.469984 11.512968 9.160761 8.425025 8.944203 41 H 10.031917 9.058644 6.732716 5.943995 6.504189 42 H 3.739048 3.335141 1.088230 2.174966 2.830047 43 H 4.104295 2.773656 1.093293 2.151152 3.496099 16 17 18 19 20 16 C 0.000000 17 C 1.387879 0.000000 18 C 2.432822 1.398727 0.000000 19 C 2.764047 2.371288 1.375009 0.000000 20 C 2.401969 2.745144 2.395941 1.364780 0.000000 21 C 3.550594 4.689223 4.990625 4.258625 2.993350 22 C 4.496355 5.669110 6.088488 5.469543 4.288487 23 C 6.442252 7.631725 8.228312 7.773609 6.663978 24 C 6.547849 7.632707 7.998100 7.379149 6.303704 25 C 7.850911 8.846118 9.089407 8.412180 7.412200 26 C 8.979474 10.010332 10.345939 9.735518 8.727993 27 C 10.202571 11.170275 11.413765 10.761489 9.808933 28 C 10.435161 11.301525 11.373956 10.632467 9.759142 29 C 9.487542 10.290189 10.248759 9.439267 8.606288 30 C 8.162248 9.022844 9.051096 8.258221 7.357863 31 C 11.794101 12.612196 12.622399 11.862907 11.040985 32 H 5.005369 5.248700 5.513367 5.407082 5.111821 33 H 4.299205 5.443970 6.359691 6.230048 5.252217 34 H 1.083408 2.128335 3.398254 3.845789 3.400677 35 H 3.401193 2.149084 1.088828 2.173282 3.395552 36 H 3.950079 4.871075 4.861682 3.898307 2.685528 37 H 7.297740 8.491054 9.166382 8.783275 7.691592 38 H 9.029278 10.128551 10.602473 10.077041 9.028433 39 H 11.088277 12.079989 12.383410 11.771961 10.808807 40 H 9.898853 10.603532 10.421157 9.551179 8.807412 41 H 7.489037 8.281962 8.197330 7.333794 6.470621 42 H 4.057629 5.020030 5.112702 4.179084 2.923823 43 H 4.455670 5.695814 6.169908 5.485858 4.179534 21 22 23 24 25 21 C 0.000000 22 C 1.385772 0.000000 23 C 3.804280 2.433790 0.000000 24 C 3.537116 2.228023 1.397643 0.000000 25 C 4.811477 3.606963 2.551134 1.471878 0.000000 26 C 6.033028 4.736584 3.022772 2.510153 1.401661 27 C 7.229132 5.992292 4.407360 3.779591 2.422793 28 C 7.421225 6.335045 5.220192 4.269923 2.798274 29 C 6.471963 5.546525 4.968138 3.758871 2.422708 30 C 5.106483 4.161682 3.791303 2.479552 1.402095 31 C 8.800419 7.748978 6.625237 5.700053 4.228423 32 H 6.612529 7.826291 9.879916 10.033061 11.374899 33 H 4.664223 5.295039 6.645923 7.242094 8.687635 34 H 3.877846 4.602132 6.253411 6.588732 7.957946 35 H 6.017145 7.070710 9.155389 8.890770 9.917823 36 H 1.084900 2.090237 4.468528 3.875915 4.928116 37 H 4.850562 3.496397 1.081314 2.233814 2.940801 38 H 6.218852 4.854449 2.719036 2.747586 2.166328 39 H 8.166500 6.883640 5.063818 4.656639 3.406821 40 H 6.950340 6.186354 5.913221 4.627145 3.406985 41 H 4.470318 3.766309 4.061637 2.666677 2.147616 42 H 2.704503 3.907515 6.126120 5.930942 7.122285 43 H 2.774634 3.499695 5.242281 5.408017 6.720490 26 27 28 29 30 26 C 0.000000 27 C 1.385920 0.000000 28 C 2.411588 1.401688 0.000000 29 C 2.790148 2.427396 1.401953 0.000000 30 C 2.416262 2.790335 2.411620 1.385523 0.000000 31 C 3.718342 2.451714 1.430151 2.454117 3.719689 32 H 12.514746 13.762915 13.980469 12.975491 11.647832 33 H 9.542950 10.894073 11.452279 10.756923 9.387308 34 H 8.972752 10.252190 10.625475 9.790534 8.444282 35 H 11.170602 12.190520 12.095131 10.952862 9.811972 36 H 6.257343 7.326388 7.313000 6.216867 4.919519 37 H 2.892484 4.226093 5.273597 5.306694 4.315487 38 H 1.084946 2.130313 3.387330 3.874967 3.407004 39 H 2.148708 1.084565 2.157290 3.409166 3.874882 40 H 3.874829 3.409143 2.157469 1.084697 2.148502 41 H 3.394721 3.874483 3.398529 2.147985 1.084226 42 H 8.324794 9.473263 9.584352 8.564406 7.279530 43 H 7.729132 8.978513 9.338775 8.527867 7.203795 31 32 33 34 35 31 C 0.000000 32 H 15.339059 0.000000 33 H 12.871048 4.163017 0.000000 34 H 12.012000 5.207416 3.827638 0.000000 35 H 13.298675 6.174386 7.349177 4.269234 0.000000 36 H 8.629110 6.802161 5.445940 4.514148 5.833256 37 H 6.606228 10.721230 7.258902 7.000240 10.077281 38 H 4.580139 12.516576 9.272504 8.893072 11.457916 39 H 2.671816 14.649625 11.613194 11.070284 13.161831 40 H 2.675393 13.315600 11.385047 10.302630 11.065336 41 H 4.599159 10.896824 8.954981 7.884706 8.944682 42 H 10.906291 4.580136 3.836933 4.518427 6.150489 43 H 10.712638 5.130956 2.772747 4.500585 7.253340 36 37 38 39 40 36 H 0.000000 37 H 5.546897 0.000000 38 H 6.615184 2.223852 0.000000 39 H 8.329049 4.671363 2.453953 0.000000 40 H 6.537656 6.331357 4.959610 4.303342 0.000000 41 H 4.105902 4.795536 4.299955 4.959042 2.482019 42 H 2.686849 7.102534 8.495906 10.405873 8.901542 43 H 3.322357 6.075312 7.688438 9.800172 9.059656 41 42 43 41 H 0.000000 42 H 6.539640 0.000000 43 H 6.690241 1.782907 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156108 0.0582974 0.0551820 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2562560992 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000563 -0.000294 0.000141 Rot= 1.000000 0.000005 -0.000002 -0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3038. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1923 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3038. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2456 2028. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289404 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000921 -0.000011663 -0.000000539 2 9 0.000001847 0.000002141 0.000005188 3 9 0.000008439 0.000008467 0.000009225 4 8 -0.000019822 -0.000028927 -0.000001062 5 1 0.000015794 0.000002502 0.000001843 6 7 -0.000005957 -0.000005161 0.000006469 7 7 -0.000003702 -0.000000786 -0.000005918 8 7 -0.000005985 -0.000000462 0.000012658 9 7 -0.000001151 -0.000004089 -0.000002311 10 7 -0.000000888 0.000000069 0.000004212 11 6 0.000006139 0.000007873 -0.000000602 12 6 0.000003936 -0.000005011 -0.000014401 13 6 0.000008012 -0.000002814 -0.000000508 14 6 -0.000002169 0.000042086 -0.000017917 15 6 0.000010190 -0.000017566 0.000010228 16 6 -0.000000913 0.000002875 -0.000001422 17 6 -0.000005361 -0.000008236 -0.000007616 18 6 -0.000005203 0.000002750 -0.000000169 19 6 0.000009325 0.000007572 0.000008317 20 6 -0.000020098 -0.000005420 -0.000019222 21 6 -0.000004882 -0.000003722 0.000014520 22 6 0.000004378 0.000014274 -0.000002793 23 6 0.000001012 -0.000000986 0.000001076 24 6 0.000002358 0.000002180 -0.000003462 25 6 0.000000707 -0.000005170 0.000002815 26 6 0.000000314 -0.000003255 0.000000680 27 6 0.000001364 -0.000005858 0.000001678 28 6 -0.000002034 0.000002027 0.000007012 29 6 0.000001503 0.000002899 -0.000005708 30 6 0.000000429 0.000007611 0.000004520 31 6 0.000005723 -0.000002563 -0.000009387 32 1 -0.000001866 0.000000065 0.000001776 33 1 -0.000000317 0.000003974 -0.000000313 34 1 0.000000964 0.000001415 0.000003151 35 1 0.000000309 -0.000001485 0.000000116 36 1 -0.000002171 -0.000001661 -0.000002528 37 1 0.000001082 0.000002341 -0.000000719 38 1 -0.000000380 0.000002817 0.000001658 39 1 0.000001553 0.000000469 -0.000002043 40 1 0.000001032 -0.000001850 -0.000000463 41 1 -0.000000192 -0.000001399 0.000001898 42 1 -0.000000551 -0.000002103 0.000000198 43 1 -0.000003690 0.000003778 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042086 RMS 0.000007650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026671 RMS 0.000003382 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.17D-08 DEPred=-9.70D-09 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.89D-03 DXMaxT set to 9.82D-02 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00264 0.00437 0.00936 0.01182 Eigenvalues --- 0.01377 0.01482 0.01579 0.01689 0.01785 Eigenvalues --- 0.01801 0.01847 0.02013 0.02033 0.02061 Eigenvalues --- 0.02063 0.02127 0.02132 0.02138 0.02169 Eigenvalues --- 0.02172 0.02183 0.02199 0.02201 0.02206 Eigenvalues --- 0.02268 0.02285 0.02322 0.02361 0.02474 Eigenvalues --- 0.02492 0.02508 0.03332 0.03534 0.04712 Eigenvalues --- 0.05535 0.06356 0.06896 0.07304 0.07714 Eigenvalues --- 0.08158 0.08331 0.09466 0.12741 0.13536 Eigenvalues --- 0.15645 0.15837 0.15979 0.15985 0.16000 Eigenvalues --- 0.16002 0.16007 0.16009 0.16069 0.16230 Eigenvalues --- 0.16602 0.17566 0.20269 0.22024 0.22411 Eigenvalues --- 0.22899 0.23326 0.23575 0.23771 0.23859 Eigenvalues --- 0.23926 0.24288 0.24712 0.24988 0.25006 Eigenvalues --- 0.25035 0.25135 0.25475 0.25852 0.26774 Eigenvalues --- 0.27266 0.28130 0.31095 0.32952 0.34315 Eigenvalues --- 0.34508 0.34616 0.34961 0.35170 0.35319 Eigenvalues --- 0.35361 0.35436 0.35463 0.35520 0.35643 Eigenvalues --- 0.35820 0.35864 0.36418 0.36713 0.38829 Eigenvalues --- 0.39783 0.41092 0.41629 0.42339 0.42384 Eigenvalues --- 0.43763 0.44317 0.45177 0.45432 0.45827 Eigenvalues --- 0.46372 0.46587 0.46803 0.47623 0.48731 Eigenvalues --- 0.48961 0.50235 0.51634 0.51828 0.52159 Eigenvalues --- 0.53616 0.54222 0.55575 0.56681 0.59872 Eigenvalues --- 0.63225 0.66515 1.26674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.68388412D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.22384 -1.22384 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00054796 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35584 0.00001 0.00001 0.00002 0.00004 3.35587 R2 3.20253 0.00000 0.00003 -0.00001 0.00002 3.20256 R3 2.53860 -0.00001 -0.00001 -0.00001 -0.00001 2.53859 R4 2.57774 0.00002 0.00002 0.00002 0.00004 2.57778 R5 1.82670 -0.00002 0.00002 -0.00002 0.00000 1.82670 R6 2.66500 0.00003 -0.00003 0.00005 0.00002 2.66502 R7 2.56915 0.00000 -0.00001 0.00001 -0.00000 2.56915 R8 2.49240 -0.00001 -0.00002 -0.00000 -0.00002 2.49238 R9 2.55517 0.00000 -0.00001 0.00001 0.00000 2.55517 R10 2.49551 -0.00000 0.00000 -0.00000 -0.00000 2.49551 R11 2.54874 0.00001 0.00001 0.00000 0.00002 2.54876 R12 2.72226 -0.00000 -0.00002 0.00000 -0.00002 2.72224 R13 2.53064 -0.00000 -0.00001 -0.00000 -0.00001 2.53063 R14 2.53887 -0.00000 -0.00001 -0.00000 -0.00001 2.53886 R15 2.19682 0.00000 -0.00000 0.00000 0.00000 2.19682 R16 2.04376 -0.00000 -0.00000 -0.00000 -0.00000 2.04375 R17 2.04147 -0.00000 0.00000 -0.00001 -0.00000 2.04146 R18 2.92583 -0.00000 -0.00000 0.00000 -0.00000 2.92583 R19 2.05646 -0.00000 -0.00000 -0.00000 -0.00001 2.05645 R20 2.06602 -0.00000 0.00000 -0.00001 -0.00000 2.06602 R21 2.96676 -0.00001 0.00006 -0.00006 0.00000 2.96677 R22 2.78944 0.00001 0.00001 0.00002 0.00003 2.78947 R23 2.64300 -0.00000 -0.00000 -0.00000 -0.00000 2.64300 R24 2.63790 0.00001 -0.00001 0.00001 -0.00000 2.63790 R25 2.62271 0.00000 0.00000 0.00000 0.00000 2.62271 R26 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00001 -0.00000 0.00001 0.00001 2.64322 R28 2.59839 0.00001 -0.00000 0.00001 0.00001 2.59840 R29 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R30 2.57906 -0.00001 -0.00000 -0.00001 -0.00001 2.57905 R31 2.61873 -0.00001 0.00000 -0.00001 -0.00000 2.61873 R32 2.05016 -0.00000 -0.00001 -0.00000 -0.00001 2.05016 R33 2.64116 -0.00000 -0.00001 0.00000 -0.00000 2.64116 R34 2.04339 -0.00000 -0.00000 -0.00000 -0.00001 2.04338 R35 2.78145 0.00000 0.00001 0.00001 0.00002 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64958 0.00001 0.00001 0.00001 0.00002 2.64959 R38 2.61901 -0.00000 -0.00001 -0.00000 -0.00001 2.61900 R39 2.05025 -0.00000 0.00000 -0.00001 -0.00001 2.05025 R40 2.64881 0.00000 0.00001 0.00000 0.00001 2.64882 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.64931 0.00000 -0.00000 0.00000 0.00000 2.64931 R43 2.70259 -0.00001 -0.00001 -0.00001 -0.00001 2.70258 R44 2.61826 -0.00001 -0.00001 -0.00001 -0.00001 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 0.00000 2.04978 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00001 2.04889 A1 1.55380 -0.00000 -0.00001 -0.00000 -0.00001 1.55379 A2 1.89869 0.00000 -0.00000 0.00000 -0.00000 1.89868 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78433 0.00000 -0.00001 0.00001 0.00000 1.78434 A5 1.91507 -0.00000 0.00001 -0.00002 -0.00001 1.91506 A6 2.10939 -0.00000 -0.00001 -0.00000 -0.00001 2.10938 A7 2.25813 0.00001 0.00000 0.00002 0.00002 2.25815 A8 1.96010 0.00000 0.00000 0.00001 0.00001 1.96010 A9 2.01235 -0.00000 0.00001 -0.00001 -0.00000 2.01235 A10 2.15039 0.00000 0.00001 0.00000 0.00001 2.15040 A11 2.12042 -0.00000 -0.00001 0.00001 -0.00001 2.12041 A12 1.92610 0.00000 -0.00001 0.00001 0.00000 1.92611 A13 2.21521 0.00000 -0.00002 0.00001 -0.00001 2.21520 A14 2.14187 -0.00000 0.00003 -0.00002 0.00001 2.14188 A15 1.96406 -0.00000 -0.00001 0.00000 -0.00001 1.96406 A16 1.87638 0.00000 0.00003 -0.00000 0.00003 1.87641 A17 1.90969 0.00000 -0.00001 0.00002 0.00000 1.90969 A18 1.91877 0.00000 -0.00000 0.00000 -0.00000 1.91877 A19 1.88149 -0.00000 -0.00002 -0.00001 -0.00003 1.88146 A20 1.91333 -0.00000 0.00002 -0.00001 0.00001 1.91334 A21 1.83708 -0.00000 -0.00001 -0.00001 -0.00002 1.83706 A22 1.94715 -0.00000 -0.00001 -0.00001 -0.00002 1.94713 A23 1.95651 -0.00000 0.00003 -0.00002 0.00000 1.95652 A24 1.92987 0.00000 -0.00001 0.00003 0.00002 1.92989 A25 1.94765 -0.00000 0.00002 -0.00001 0.00002 1.94766 A26 1.84774 0.00000 -0.00002 0.00002 -0.00000 1.84774 A27 2.09223 0.00000 -0.00004 0.00002 -0.00002 2.09220 A28 2.12068 0.00000 0.00001 0.00000 0.00002 2.12070 A29 2.06867 -0.00000 0.00002 -0.00002 0.00001 2.06868 A30 2.08258 0.00000 -0.00002 0.00001 -0.00001 2.08256 A31 2.13213 -0.00000 -0.00001 -0.00001 -0.00002 2.13211 A32 2.06628 0.00000 0.00002 0.00001 0.00003 2.06631 A33 2.06812 -0.00000 0.00001 -0.00000 0.00000 2.06812 A34 2.09041 0.00000 -0.00001 0.00000 -0.00001 2.09040 A35 2.12280 -0.00000 0.00001 -0.00000 0.00000 2.12281 A36 2.05070 0.00000 0.00000 0.00001 0.00001 2.05071 A37 2.07690 -0.00000 0.00001 -0.00001 -0.00000 2.07689 A38 2.15320 0.00000 -0.00001 0.00000 -0.00001 2.15319 A39 2.12879 -0.00001 -0.00000 -0.00002 -0.00002 2.12877 A40 2.06685 -0.00000 0.00001 -0.00001 -0.00000 2.06685 A41 2.10771 -0.00000 -0.00001 -0.00001 -0.00002 2.10770 A42 2.10770 0.00001 -0.00000 0.00003 0.00002 2.10772 A43 2.23264 -0.00000 -0.00003 0.00001 -0.00002 2.23262 A44 2.04300 0.00000 0.00000 -0.00001 -0.00001 2.04299 A45 2.00748 0.00000 0.00002 0.00000 0.00002 2.00751 A46 1.96467 -0.00000 0.00000 -0.00001 -0.00001 1.96467 A47 2.19018 -0.00000 -0.00000 0.00001 0.00000 2.19018 A48 2.12719 0.00000 0.00000 0.00000 0.00000 2.12719 A49 1.94604 0.00000 -0.00001 0.00001 -0.00000 1.94603 A50 2.10039 -0.00000 -0.00001 0.00000 -0.00000 2.10039 A51 2.23671 -0.00000 0.00001 -0.00001 0.00001 2.23671 A52 2.00010 0.00000 0.00001 -0.00000 0.00001 2.00011 A53 2.09285 0.00000 -0.00001 0.00001 -0.00001 2.09285 A54 2.19017 -0.00000 0.00000 -0.00000 0.00000 2.19017 A55 2.12453 0.00000 0.00002 0.00000 0.00002 2.12454 A56 2.08106 -0.00000 -0.00000 -0.00000 -0.00001 2.08106 A57 2.07759 -0.00000 -0.00001 0.00000 -0.00001 2.07758 A58 2.10690 -0.00000 0.00001 -0.00000 0.00001 2.10690 A59 2.10601 0.00000 0.00001 0.00001 0.00001 2.10602 A60 2.07026 -0.00000 -0.00001 -0.00001 -0.00002 2.07024 A61 2.09072 -0.00000 0.00001 -0.00000 0.00000 2.09072 A62 2.10085 -0.00000 -0.00000 -0.00000 -0.00000 2.10085 A63 2.09161 0.00000 -0.00000 0.00000 0.00000 2.09161 A64 2.09350 0.00000 -0.00001 0.00000 -0.00001 2.09349 A65 2.09331 -0.00000 0.00000 -0.00000 0.00000 2.09331 A66 2.09638 -0.00000 0.00001 -0.00000 0.00001 2.09639 A67 2.09093 -0.00000 0.00001 -0.00000 0.00000 2.09093 A68 2.09134 0.00000 -0.00001 0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 -0.00000 -0.00000 -0.00000 2.10091 A70 2.10672 0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07575 -0.00000 -0.00001 0.00000 -0.00000 2.07575 A72 2.10071 -0.00000 0.00000 -0.00000 0.00000 2.10071 A73 3.14048 -0.00000 0.00000 -0.00001 -0.00001 3.14047 A74 3.14141 -0.00000 -0.00003 -0.00000 -0.00003 3.14138 D1 -0.00502 0.00000 -0.00010 0.00014 0.00004 -0.00498 D2 3.08569 -0.00000 -0.00011 0.00008 -0.00002 3.08567 D3 -0.00169 -0.00000 0.00011 -0.00015 -0.00003 -0.00172 D4 3.13013 0.00000 0.00014 -0.00004 0.00010 3.13022 D5 -2.89608 -0.00000 -0.00039 0.00010 -0.00029 -2.89637 D6 -0.80232 -0.00000 -0.00041 0.00012 -0.00029 -0.80261 D7 1.26660 0.00000 -0.00043 0.00013 -0.00030 1.26630 D8 0.00285 -0.00000 0.00004 -0.00007 -0.00003 0.00282 D9 3.13733 0.00000 0.00001 -0.00000 0.00001 3.13734 D10 -0.00512 0.00000 -0.00005 0.00007 0.00002 -0.00510 D11 3.13596 0.00000 -0.00002 0.00002 0.00000 3.13597 D12 -0.00376 -0.00000 -0.00002 0.00000 -0.00002 -0.00378 D13 -3.11146 -0.00000 -0.00002 -0.00003 -0.00005 -3.11150 D14 0.00054 0.00000 -0.00002 0.00004 0.00003 0.00057 D15 -3.13407 -0.00000 0.00002 -0.00002 -0.00001 -3.13408 D16 0.00591 0.00000 0.00005 -0.00005 -0.00000 0.00591 D17 -3.13520 0.00000 0.00001 -0.00000 0.00001 -3.13519 D18 3.10985 0.00000 0.00005 -0.00001 0.00004 3.10989 D19 -0.03126 0.00000 0.00002 0.00003 0.00005 -0.03121 D20 1.78733 0.00000 -0.00002 0.00004 0.00002 1.78734 D21 -0.32797 0.00000 -0.00003 0.00004 0.00001 -0.32796 D22 -2.40471 -0.00000 -0.00006 0.00004 -0.00002 -2.40473 D23 -1.31298 0.00000 -0.00002 0.00000 -0.00002 -1.31300 D24 2.85491 0.00000 -0.00003 0.00000 -0.00003 2.85488 D25 0.77817 -0.00000 -0.00006 0.00001 -0.00006 0.77811 D26 0.01058 0.00000 0.00005 -0.00009 -0.00004 0.01055 D27 -3.08222 0.00000 0.00006 -0.00004 0.00003 -3.08220 D28 -0.01216 -0.00000 0.00004 -0.00003 0.00001 -0.01215 D29 3.14075 -0.00000 -0.00004 0.00001 -0.00003 3.14072 D30 1.13662 0.00000 -0.00015 0.00006 -0.00009 1.13654 D31 -0.96853 0.00000 -0.00013 0.00007 -0.00006 -0.96859 D32 -3.02029 -0.00000 -0.00011 0.00002 -0.00009 -3.02038 D33 -3.05566 0.00000 -0.00012 0.00006 -0.00006 -3.05572 D34 1.12237 0.00000 -0.00010 0.00007 -0.00004 1.12234 D35 -0.92939 -0.00000 -0.00008 0.00002 -0.00006 -0.92945 D36 -0.97079 0.00000 -0.00011 0.00004 -0.00007 -0.97086 D37 -3.07594 0.00000 -0.00009 0.00005 -0.00004 -3.07599 D38 1.15548 -0.00000 -0.00007 0.00000 -0.00007 1.15541 D39 -0.05401 -0.00000 0.00002 0.00003 0.00006 -0.05395 D40 -3.13380 -0.00000 0.00008 -0.00001 0.00006 -3.13374 D41 1.98418 -0.00000 0.00000 0.00003 0.00003 1.98421 D42 -1.09561 -0.00000 0.00006 -0.00002 0.00004 -1.09558 D43 -2.18682 0.00000 0.00001 0.00005 0.00006 -2.18676 D44 1.01657 0.00000 0.00006 0.00001 0.00007 1.01664 D45 0.10734 0.00000 0.00004 0.00018 0.00022 0.10756 D46 -3.02115 0.00000 0.00006 0.00012 0.00018 -3.02097 D47 -1.94839 0.00001 0.00002 0.00021 0.00023 -1.94816 D48 1.20631 0.00000 0.00004 0.00016 0.00020 1.20650 D49 2.23416 0.00000 0.00003 0.00016 0.00019 2.23436 D50 -0.89433 0.00000 0.00006 0.00010 0.00016 -0.89417 D51 -3.10563 -0.00000 0.00007 -0.00003 0.00005 -3.10558 D52 -0.03642 0.00000 -0.00001 0.00001 -0.00000 -0.03642 D53 -0.02401 0.00000 0.00002 0.00002 0.00004 -0.02397 D54 3.04521 0.00000 -0.00006 0.00005 -0.00001 3.04520 D55 0.06268 -0.00000 -0.00009 -0.00003 -0.00012 0.06256 D56 -3.12466 -0.00000 -0.00016 0.00005 -0.00011 -3.12476 D57 -3.01792 -0.00000 -0.00003 -0.00008 -0.00012 -3.01804 D58 0.07793 -0.00000 -0.00010 0.00000 -0.00010 0.07783 D59 -3.13971 0.00000 0.00004 0.00001 0.00005 -3.13966 D60 -0.06380 0.00000 0.00005 -0.00002 0.00003 -0.06377 D61 0.07153 0.00000 0.00012 -0.00002 0.00010 0.07163 D62 -3.13575 -0.00000 0.00013 -0.00005 0.00008 -3.13567 D63 -3.11160 -0.00000 -0.00004 -0.00003 -0.00007 -3.11166 D64 0.10172 -0.00000 -0.00008 -0.00001 -0.00009 0.10162 D65 0.09650 -0.00000 -0.00005 0.00000 -0.00004 0.09646 D66 -2.97337 -0.00000 -0.00009 0.00002 -0.00007 -2.97344 D67 -0.04190 -0.00000 -0.00003 0.00002 -0.00001 -0.04191 D68 3.02457 0.00000 0.00001 0.00000 0.00001 3.02459 D69 3.04994 0.00000 0.00004 0.00006 0.00010 3.05005 D70 -0.04483 0.00000 0.00011 -0.00002 0.00009 -0.04475 D71 0.07909 -0.00000 0.00010 -0.00000 0.00010 0.07919 D72 -3.11784 -0.00000 0.00009 -0.00006 0.00003 -3.11781 D73 -3.07538 0.00000 0.00008 0.00006 0.00014 -3.07524 D74 0.01088 -0.00000 0.00007 -0.00001 0.00006 0.01094 D75 0.00821 0.00000 -0.00011 0.00014 0.00002 0.00823 D76 3.13775 0.00000 -0.00003 0.00009 0.00007 3.13782 D77 -3.12265 -0.00000 -0.00014 0.00002 -0.00012 -3.12277 D78 0.00690 -0.00000 -0.00005 -0.00002 -0.00008 0.00682 D79 -3.06067 -0.00000 -0.00101 -0.00009 -0.00109 -3.06176 D80 0.08028 -0.00000 -0.00099 -0.00009 -0.00107 0.07921 D81 0.09356 -0.00000 -0.00110 -0.00004 -0.00114 0.09242 D82 -3.04867 -0.00000 -0.00108 -0.00004 -0.00112 -3.04979 D83 -3.13868 -0.00000 -0.00002 -0.00000 -0.00002 -3.13869 D84 0.01034 -0.00000 -0.00010 -0.00001 -0.00011 0.01023 D85 0.00355 -0.00000 -0.00004 -0.00000 -0.00004 0.00351 D86 -3.13062 -0.00000 -0.00012 -0.00001 -0.00013 -3.13075 D87 3.13898 0.00000 0.00002 0.00000 0.00002 3.13900 D88 -0.00167 0.00000 0.00001 0.00000 0.00001 -0.00166 D89 -0.00324 0.00000 0.00004 0.00000 0.00004 -0.00320 D90 3.13930 0.00000 0.00003 0.00000 0.00004 3.13934 D91 -0.00133 -0.00000 0.00001 0.00000 0.00002 -0.00131 D92 -3.14031 -0.00000 -0.00001 -0.00000 -0.00002 -3.14033 D93 3.13299 0.00000 0.00009 0.00001 0.00010 3.13310 D94 -0.00599 0.00000 0.00007 0.00000 0.00007 -0.00592 D95 -0.00126 0.00000 0.00001 -0.00000 0.00001 -0.00125 D96 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D97 3.13774 0.00000 0.00004 0.00000 0.00005 3.13778 D98 -0.00260 0.00000 0.00003 0.00000 0.00003 -0.00257 D99 0.00158 -0.00000 -0.00001 -0.00000 -0.00001 0.00156 D100 -3.14079 0.00000 -0.00001 0.00000 -0.00001 -3.14080 D101 -3.14127 -0.00000 0.00000 -0.00000 0.00000 -3.14127 D102 -0.00045 -0.00000 0.00001 0.00000 0.00001 -0.00044 D103 0.00070 -0.00000 -0.00001 -0.00000 -0.00001 0.00068 D104 3.14133 -0.00000 -0.00001 -0.00000 -0.00001 3.14132 D105 -3.14012 -0.00000 -0.00002 -0.00000 -0.00002 -3.14014 D106 0.00052 -0.00000 -0.00001 -0.00000 -0.00002 0.00050 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003120 0.000006 NO RMS Displacement 0.000548 0.000004 NO Predicted change in Energy=-8.419444D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184575 5.343071 7.723465 2 9 0 -0.333458 7.423386 1.452411 3 9 0 2.957449 10.171930 4.812217 4 8 0 2.720351 5.928158 5.038262 5 1 0 1.770447 5.751482 5.008573 6 7 0 5.165167 6.084000 1.615614 7 7 0 4.921039 8.146024 2.518480 8 7 0 4.750327 7.190300 3.459612 9 7 0 1.883743 7.714215 8.752762 10 7 0 -0.101518 9.169876 15.948312 11 6 0 5.166869 7.431540 1.435438 12 6 0 4.895243 5.970958 2.901648 13 6 0 4.419032 7.540803 4.817027 14 6 0 2.920429 7.320609 5.137770 15 6 0 2.017548 8.107255 4.122526 16 6 0 1.204332 7.406832 3.225746 17 6 0 0.443414 8.112753 2.304392 18 6 0 0.410558 9.511084 2.297999 19 6 0 1.251015 10.169824 3.164228 20 6 0 2.056790 9.500104 4.038763 21 6 0 2.569374 7.837956 6.474950 22 6 0 2.205603 7.114465 7.599490 23 6 0 1.743683 5.491245 9.353108 24 6 0 1.633736 6.831428 9.734189 25 6 0 1.264184 7.310691 11.075900 26 6 0 1.087425 6.428731 12.150871 27 6 0 0.736002 6.902617 13.404940 28 6 0 0.556133 8.278355 13.604273 29 6 0 0.733481 9.169340 12.536485 30 6 0 1.084453 8.685161 11.286669 31 6 0 0.193470 8.770815 14.897048 32 1 0 5.360723 7.901254 0.480740 33 1 0 4.795376 5.055055 3.465727 34 1 0 1.195624 6.324443 3.179618 35 1 0 -0.316606 10.019091 1.666566 36 1 0 2.582383 8.914771 6.606479 37 1 0 1.576147 4.609405 9.956037 38 1 0 1.229586 5.361148 12.019878 39 1 0 0.601822 6.215237 14.233062 40 1 0 0.594499 10.233627 12.693163 41 1 0 1.223682 9.366036 10.454464 42 1 0 4.678536 8.588276 4.957369 43 1 0 5.002333 6.922649 5.504726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.070667 0.000000 3 F 5.691273 5.447280 0.000000 4 O 2.799946 4.941638 4.256397 0.000000 5 H 2.776498 4.457351 4.581255 0.966650 0.000000 6 N 6.836575 5.661755 5.639456 4.209030 4.811119 7 N 6.514343 5.410031 3.636099 4.013884 4.675535 8 N 5.308087 5.470654 3.732837 2.864602 3.653651 9 N 2.602360 7.635161 4.766666 4.205642 4.228960 10 N 9.355146 14.602575 11.591980 11.726077 11.613249 11 C 7.266022 5.500359 4.877900 4.607163 5.208222 12 C 5.567035 5.616862 5.005345 3.049115 3.775136 13 C 4.274367 5.824139 3.009831 2.352677 3.202087 14 C 3.337358 4.917338 2.870085 1.410267 1.949695 15 C 4.542617 3.622764 2.371070 2.465962 2.528993 16 C 5.044747 2.347294 3.638142 2.787473 2.497828 17 C 6.330019 1.343364 4.104847 4.175038 3.827429 18 C 7.067896 2.372142 3.639322 5.067696 4.830230 19 C 6.704904 3.603303 2.372297 4.864431 4.815929 20 C 5.556464 4.088429 1.364100 3.768038 3.882614 21 C 2.816259 5.815857 2.891837 2.394618 2.672437 22 C 1.775853 6.657991 4.205027 2.869177 2.959718 23 C 1.694720 8.394564 6.633380 4.445522 4.352404 24 C 2.561570 8.532768 6.094012 4.903913 4.849373 25 C 3.994680 9.755856 7.091373 6.362774 6.284894 26 C 4.688744 10.838141 8.447744 7.314795 7.206775 27 C 6.067100 12.011574 9.458231 8.653815 8.537808 28 C 6.771382 12.214340 9.308716 9.142418 9.041333 29 C 6.317529 11.271354 8.100342 8.406918 8.332258 30 C 5.007620 10.015747 6.901966 7.022807 6.963587 31 C 8.195988 13.522259 10.550191 10.567000 10.458736 32 H 8.311997 5.796223 5.449164 5.624561 6.165459 33 H 5.002756 5.997281 5.601199 2.746071 3.466350 34 H 4.752648 2.555193 4.535699 2.436471 2.000946 35 H 8.050286 2.604578 4.542897 6.109597 5.808381 36 H 3.763370 6.106617 2.222724 3.376122 3.635786 37 H 2.427515 9.158425 7.701206 5.218508 5.081288 38 H 4.401306 10.879674 8.836261 7.161483 7.042960 39 H 6.755785 12.871652 10.486025 9.440070 9.309777 40 H 7.151488 11.623815 8.227798 9.036250 8.973594 41 H 4.956401 9.339996 5.957379 6.587432 6.559091 42 H 4.939887 6.225895 2.343324 3.304128 4.062881 43 H 3.918881 6.718829 3.901147 2.532596 3.473166 6 7 8 9 10 6 N 0.000000 7 N 2.264223 0.000000 8 N 2.190051 1.352139 0.000000 9 N 8.022732 6.948230 6.042287 0.000000 10 N 15.578409 14.374796 13.543513 7.605008 0.000000 11 C 1.359533 1.320567 2.080621 8.025089 15.537092 12 C 1.318909 2.208708 1.348747 6.807614 14.332346 13 C 3.595558 2.429326 1.440550 4.684845 12.124140 14 C 4.355873 3.397710 2.486307 3.781245 11.376281 15 C 4.503963 3.317338 2.957760 4.648813 12.061045 16 C 4.475559 3.854937 3.560290 5.577095 12.910354 17 C 5.185095 4.482864 4.553565 6.619279 13.695656 18 C 5.900581 4.717673 5.056578 6.860246 13.664176 19 C 5.866239 4.240500 4.605432 6.136944 12.894264 20 C 5.215690 3.514074 3.595240 5.043921 12.108043 21 C 5.781665 4.612905 3.777337 2.381981 9.932385 22 C 6.754824 5.852723 4.860037 1.339153 8.902267 23 C 8.480963 7.990969 6.830812 2.306865 7.773919 24 C 8.884870 8.037474 7.015144 1.343508 6.862563 25 C 10.306282 9.343437 8.377084 2.437962 5.390928 26 C 11.302144 10.508504 9.462284 3.719373 4.831979 27 C 12.620453 11.729263 10.728798 4.859913 3.508653 28 C 13.030209 11.914896 11.031286 5.061419 2.592650 29 C 12.182964 10.906111 10.121328 4.213912 3.512518 30 C 10.814230 9.585990 8.771321 2.828831 4.834500 31 C 14.433754 13.265340 12.412813 6.459542 1.162507 32 H 2.151417 2.098957 3.122775 8.975006 16.452698 33 H 2.149045 3.235299 2.135729 6.595565 14.025913 34 H 4.273312 4.199283 3.669335 5.784886 13.146049 35 H 6.748139 5.627349 6.073786 7.769695 14.308588 36 H 6.292279 4.772004 4.192440 2.556553 9.723078 37 H 9.198813 8.888939 7.677238 3.343999 7.714909 38 H 11.147198 10.566879 9.435018 4.079079 5.631238 39 H 13.417948 12.633883 11.585683 5.824426 3.488074 40 H 12.681581 11.251721 10.573136 4.851427 3.494567 41 H 10.219214 8.839611 8.130129 2.461703 5.654821 42 H 4.204228 2.490497 2.050065 4.793731 11.999500 43 H 3.981839 3.228146 2.077892 4.571861 11.839248 11 12 13 14 15 11 C 0.000000 12 C 2.087307 0.000000 13 C 3.465017 2.521877 0.000000 14 C 4.331981 3.274398 1.548281 0.000000 15 C 4.194671 3.786216 2.563265 1.569944 0.000000 16 C 4.348277 3.973612 3.589488 2.570653 1.398616 17 C 4.850790 4.976221 4.737721 3.845923 2.404899 18 C 5.262224 5.745370 5.127902 4.377434 2.807499 19 C 5.081420 5.565952 4.436196 3.847056 2.400022 20 C 4.552894 4.669551 3.166188 2.589187 1.395918 21 C 5.684086 4.654442 2.501648 1.476122 2.431240 22 C 6.845814 5.532764 3.580940 2.571679 3.620810 23 C 8.841518 7.196095 5.651036 4.743456 5.854698 24 C 9.039493 7.619806 5.695575 4.798119 5.767651 25 C 10.401157 9.044217 7.012811 6.164790 7.039281 26 C 11.509474 10.012849 8.131518 7.303351 8.254507 27 C 12.774244 11.335184 9.366122 8.561106 9.447577 28 C 13.040573 11.777017 9.627132 8.842446 9.595235 29 C 12.079244 10.971782 8.707782 7.933571 8.577386 30 C 10.737059 9.601958 7.367852 6.560623 7.247729 31 C 14.413303 13.184669 10.998870 10.236353 10.947963 32 H 1.081508 3.131056 4.451977 5.289624 4.947916 33 H 3.147660 1.080296 2.854223 3.382882 4.178952 34 H 4.476452 3.726848 3.814577 2.793145 2.177855 35 H 6.067729 6.713879 6.204320 5.459804 3.890390 36 H 5.968183 5.266984 2.909159 2.193794 2.672291 37 H 9.667386 7.914204 6.563880 5.689765 6.816131 38 H 11.481250 9.846371 8.173404 7.352676 8.398223 39 H 13.641782 12.119986 10.246459 9.451038 10.383012 40 H 12.469749 11.512623 9.160342 8.424938 8.944402 41 H 10.031641 9.058252 6.732194 5.943901 6.504474 42 H 3.739051 3.335161 1.088227 2.174963 2.830053 43 H 4.104284 2.773662 1.093290 2.151128 3.496099 16 17 18 19 20 16 C 0.000000 17 C 1.387881 0.000000 18 C 2.432831 1.398731 0.000000 19 C 2.764071 2.371303 1.375012 0.000000 20 C 2.401971 2.745135 2.395925 1.364775 0.000000 21 C 3.550567 4.689218 4.990667 4.258704 2.993407 22 C 4.496405 5.669210 6.088659 5.469735 4.288612 23 C 6.442432 7.631998 8.228663 7.773935 6.664177 24 C 6.547924 7.632859 7.998353 7.379415 6.303863 25 C 7.850971 8.846260 9.089663 8.412454 7.412359 26 C 8.979321 10.010186 10.345924 9.735620 8.728076 27 C 10.202429 11.170147 11.413770 10.761601 9.809011 28 C 10.435207 11.301656 11.374210 10.632735 9.759285 29 C 9.487782 10.290590 10.249277 9.439705 8.606500 30 C 8.162535 9.023296 9.051656 8.258693 7.358106 31 C 11.794133 12.612315 12.622645 11.863166 11.041114 32 H 5.005507 5.248845 5.513449 5.407146 5.111930 33 H 4.299308 5.444060 6.359749 6.230110 5.252303 34 H 1.083407 2.128355 3.398273 3.845811 3.400670 35 H 3.401204 2.149087 1.088828 2.173280 3.395537 36 H 3.949969 4.870972 4.861626 3.898306 2.685522 37 H 7.297991 8.491419 9.166821 8.783658 7.691820 38 H 9.028965 10.128181 10.602250 10.077022 9.028479 39 H 11.088008 12.079686 12.383251 11.771971 10.808840 40 H 9.899224 10.604126 10.421868 9.551737 8.807667 41 H 7.489540 8.282705 8.198178 7.334464 6.470955 42 H 4.057637 5.020026 5.112676 4.179061 2.923836 43 H 4.455670 5.695808 6.169885 5.485842 4.179539 21 22 23 24 25 21 C 0.000000 22 C 1.385770 0.000000 23 C 3.804289 2.433802 0.000000 24 C 3.537112 2.228022 1.397641 0.000000 25 C 4.811474 3.606966 2.551140 1.471887 0.000000 26 C 6.033090 4.736626 3.022752 2.510174 1.401663 27 C 7.229169 5.992317 4.407350 3.779604 2.422793 28 C 7.421209 6.335047 5.220217 4.269939 2.798282 29 C 6.471886 5.546493 4.968177 3.758878 2.422712 30 C 5.106407 4.161653 3.791351 2.479564 1.402104 31 C 8.800392 7.748970 6.625256 5.700062 4.228423 32 H 6.612578 7.826265 9.879780 10.033010 11.374877 33 H 4.664231 5.294911 6.645626 7.241898 8.687459 34 H 3.877772 4.602114 6.253524 6.588731 7.957930 35 H 6.017207 7.070924 9.155823 8.891095 9.918160 36 H 1.084896 2.090247 4.468548 3.875928 4.928128 37 H 4.850569 3.496407 1.081311 2.233813 2.940809 38 H 6.218990 4.854541 2.718986 2.747623 2.166335 39 H 8.166565 6.883677 5.063789 4.656650 3.406818 40 H 6.950219 6.186302 5.913271 4.627148 3.406989 41 H 4.470173 3.766247 4.061698 2.666679 2.147619 42 H 2.704551 3.907469 6.125968 5.930879 7.122250 43 H 2.774601 3.499503 5.241923 5.407783 6.720291 26 27 28 29 30 26 C 0.000000 27 C 1.385913 0.000000 28 C 2.411589 1.401693 0.000000 29 C 2.790146 2.427397 1.401955 0.000000 30 C 2.416264 2.790332 2.411618 1.385515 0.000000 31 C 3.718333 2.451712 1.430143 2.454117 3.719681 32 H 12.514846 13.763004 13.980466 12.975378 11.647708 33 H 9.542935 10.894033 11.452116 10.756625 9.386999 34 H 8.972511 10.251962 10.625448 9.790709 8.444502 35 H 11.170615 12.190562 12.095482 10.953534 9.812681 36 H 6.257442 7.326456 7.312991 6.216769 4.919420 37 H 2.892420 4.226061 5.273637 5.306770 4.315569 38 H 1.084943 2.130292 3.387321 3.874962 3.407011 39 H 2.148699 1.084565 2.157294 3.409169 3.874879 40 H 3.874827 3.409146 2.157471 1.084698 2.148494 41 H 3.394720 3.874477 3.398525 2.147976 1.084223 42 H 8.325033 9.473462 9.584321 8.564117 7.279207 43 H 7.729275 8.978605 9.338591 8.527388 7.203270 31 32 33 34 35 31 C 0.000000 32 H 15.339055 0.000000 33 H 12.870879 4.163006 0.000000 34 H 12.011961 5.207527 3.827718 0.000000 35 H 13.299024 6.174422 7.349217 4.269261 0.000000 36 H 8.629089 6.802285 5.446014 4.514008 5.833215 37 H 6.606264 10.721034 7.258524 7.000429 10.077825 38 H 4.580117 12.516795 9.272651 8.892653 11.457670 39 H 2.671817 14.649784 11.613243 11.069920 13.161673 40 H 2.675398 13.315410 11.384663 10.302941 11.066254 41 H 4.599150 10.896599 8.954551 7.885141 8.945731 42 H 10.906253 4.580130 3.836965 4.518408 6.150451 43 H 10.712450 5.130941 2.772771 4.500557 7.253312 36 37 38 39 40 36 H 0.000000 37 H 5.546912 0.000000 38 H 6.615375 2.223660 0.000000 39 H 8.329158 4.671290 2.453923 0.000000 40 H 6.537491 6.331458 4.959606 4.303347 0.000000 41 H 4.105690 4.795644 4.299963 4.959037 2.482007 42 H 2.687009 7.102318 8.496390 10.406219 8.901070 43 H 3.322434 6.074868 7.688895 9.800447 9.058984 41 42 43 41 H 0.000000 42 H 6.539035 0.000000 43 H 6.689412 1.782907 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155999 0.0582972 0.0551817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2470088846 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000844 -0.000433 0.000217 Rot= 1.000000 0.000007 -0.000003 -0.000031 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3041. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2532 1385. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289405 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006996 -0.000005345 0.000002711 2 9 0.000000501 -0.000001138 -0.000000050 3 9 0.000002964 -0.000000451 0.000001490 4 8 -0.000016173 -0.000022692 0.000004529 5 1 0.000015698 0.000003297 0.000001341 6 7 -0.000001520 -0.000004946 -0.000000096 7 7 0.000000235 -0.000001005 -0.000005695 8 7 -0.000002668 -0.000003499 0.000002867 9 7 0.000000224 -0.000002529 -0.000003255 10 7 0.000000398 0.000000519 0.000004241 11 6 0.000000724 0.000011284 -0.000000397 12 6 0.000000593 -0.000001238 -0.000003563 13 6 0.000000990 -0.000006215 0.000004374 14 6 -0.000011557 0.000039558 -0.000014272 15 6 0.000012709 -0.000020107 0.000011444 16 6 0.000001373 0.000007716 -0.000006048 17 6 -0.000004701 -0.000002269 -0.000002121 18 6 -0.000004191 -0.000000042 -0.000001450 19 6 0.000004810 0.000004123 0.000005932 20 6 -0.000008505 0.000001031 -0.000005823 21 6 0.000000619 -0.000009833 0.000003274 22 6 0.000007949 0.000008823 0.000000429 23 6 0.000007908 -0.000000539 -0.000006908 24 6 -0.000004008 0.000002502 0.000005706 25 6 -0.000000254 0.000000244 0.000000809 26 6 0.000002464 -0.000003938 -0.000005308 27 6 -0.000000630 0.000000768 0.000007133 28 6 0.000001012 -0.000002545 0.000001107 29 6 -0.000000189 0.000004694 0.000001102 30 6 0.000002286 -0.000002268 -0.000000907 31 6 0.000002110 -0.000001709 -0.000005370 32 1 -0.000001231 -0.000000070 -0.000000014 33 1 -0.000000605 0.000003418 0.000001664 34 1 -0.000001725 0.000001785 0.000003230 35 1 -0.000000850 -0.000001962 0.000000584 36 1 -0.000003100 0.000000785 -0.000001335 37 1 0.000001384 0.000000351 -0.000000676 38 1 0.000000093 0.000002073 0.000001178 39 1 0.000001449 0.000000619 -0.000001510 40 1 0.000000974 -0.000002200 -0.000000204 41 1 -0.000000065 -0.000000420 0.000000642 42 1 0.000000403 -0.000000251 -0.000001145 43 1 -0.000000903 0.000003624 0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039558 RMS 0.000006282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018865 RMS 0.000002771 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.04D-08 DEPred=-8.42D-09 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.39D-03 DXMaxT set to 9.82D-02 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00286 0.00391 0.00945 0.01174 Eigenvalues --- 0.01303 0.01488 0.01554 0.01683 0.01785 Eigenvalues --- 0.01804 0.01851 0.02013 0.02040 0.02061 Eigenvalues --- 0.02064 0.02127 0.02132 0.02169 0.02172 Eigenvalues --- 0.02184 0.02199 0.02206 0.02211 0.02228 Eigenvalues --- 0.02270 0.02295 0.02355 0.02471 0.02481 Eigenvalues --- 0.02501 0.02531 0.03418 0.03736 0.04741 Eigenvalues --- 0.05543 0.06345 0.06874 0.07205 0.07862 Eigenvalues --- 0.07952 0.08213 0.09516 0.12735 0.13180 Eigenvalues --- 0.15648 0.15843 0.15977 0.15985 0.16001 Eigenvalues --- 0.16002 0.16007 0.16013 0.16045 0.16235 Eigenvalues --- 0.16549 0.17541 0.20455 0.21989 0.22223 Eigenvalues --- 0.22784 0.23125 0.23586 0.23760 0.23802 Eigenvalues --- 0.24028 0.24176 0.24415 0.24968 0.25005 Eigenvalues --- 0.25037 0.25046 0.25496 0.25856 0.26201 Eigenvalues --- 0.27587 0.28364 0.31185 0.33010 0.34284 Eigenvalues --- 0.34534 0.34874 0.34967 0.35217 0.35316 Eigenvalues --- 0.35363 0.35427 0.35454 0.35522 0.35663 Eigenvalues --- 0.35820 0.35860 0.36438 0.37221 0.39221 Eigenvalues --- 0.39817 0.41089 0.41646 0.41809 0.42363 Eigenvalues --- 0.43728 0.43856 0.44689 0.45424 0.45873 Eigenvalues --- 0.46372 0.46588 0.46946 0.47289 0.48701 Eigenvalues --- 0.49380 0.50399 0.51604 0.52129 0.52690 Eigenvalues --- 0.53619 0.54213 0.55619 0.56699 0.59313 Eigenvalues --- 0.61751 0.70048 1.26580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.93930610D-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: 1.65013 -0.65013 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039654 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35587 0.00000 0.00002 0.00001 0.00003 3.35590 R2 3.20256 -0.00001 0.00001 -0.00001 0.00000 3.20256 R3 2.53859 0.00000 -0.00001 0.00000 -0.00001 2.53858 R4 2.57778 0.00000 0.00003 0.00000 0.00003 2.57781 R5 1.82670 -0.00002 0.00000 -0.00002 -0.00002 1.82669 R6 2.66502 0.00002 0.00001 0.00003 0.00004 2.66506 R7 2.56915 0.00001 -0.00000 0.00001 0.00001 2.56915 R8 2.49238 0.00000 -0.00001 0.00000 -0.00001 2.49237 R9 2.55517 0.00000 0.00000 0.00001 0.00001 2.55518 R10 2.49551 -0.00000 -0.00000 -0.00001 -0.00001 2.49550 R11 2.54876 -0.00000 0.00001 -0.00000 0.00001 2.54877 R12 2.72224 0.00000 -0.00001 0.00000 -0.00001 2.72224 R13 2.53063 -0.00000 -0.00001 -0.00000 -0.00001 2.53063 R14 2.53886 0.00000 -0.00000 0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 -0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 -0.00000 -0.00000 -0.00000 2.04146 R18 2.92583 0.00000 -0.00000 -0.00000 -0.00000 2.92583 R19 2.05645 -0.00000 -0.00000 -0.00000 -0.00000 2.05645 R20 2.06602 -0.00000 -0.00000 -0.00000 -0.00000 2.06601 R21 2.96677 -0.00001 0.00000 -0.00004 -0.00004 2.96672 R22 2.78947 -0.00000 0.00002 0.00000 0.00002 2.78949 R23 2.64300 -0.00000 -0.00000 0.00000 -0.00000 2.64300 R24 2.63790 0.00000 -0.00000 0.00001 0.00001 2.63791 R25 2.62271 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R27 2.64322 0.00000 0.00001 -0.00000 0.00001 2.64323 R28 2.59840 0.00001 0.00000 0.00001 0.00001 2.59841 R29 2.05759 -0.00000 -0.00000 -0.00000 -0.00000 2.05758 R30 2.57905 -0.00000 -0.00001 -0.00000 -0.00001 2.57904 R31 2.61873 -0.00000 -0.00000 -0.00001 -0.00001 2.61872 R32 2.05016 0.00000 -0.00001 0.00000 -0.00000 2.05015 R33 2.64116 0.00000 -0.00000 0.00001 0.00000 2.64116 R34 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00001 -0.00000 0.00001 2.78147 R36 2.64876 -0.00000 0.00000 -0.00000 0.00000 2.64876 R37 2.64959 -0.00000 0.00001 -0.00000 0.00001 2.64960 R38 2.61900 0.00000 -0.00001 0.00001 -0.00000 2.61899 R39 2.05025 -0.00000 -0.00000 -0.00000 -0.00001 2.05024 R40 2.64882 -0.00000 0.00001 -0.00000 0.00000 2.64882 R41 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70258 -0.00000 -0.00001 -0.00000 -0.00001 2.70257 R44 2.61824 0.00000 -0.00001 0.00000 -0.00001 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 -0.00001 -0.00000 -0.00001 1.55379 A2 1.89868 -0.00000 -0.00000 -0.00001 -0.00001 1.89868 A3 1.78691 -0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91506 -0.00000 -0.00001 0.00000 -0.00000 1.91505 A6 2.10938 -0.00000 -0.00001 -0.00001 -0.00001 2.10937 A7 2.25815 0.00000 0.00001 0.00001 0.00002 2.25817 A8 1.96010 0.00000 0.00001 0.00000 0.00001 1.96011 A9 2.01235 -0.00000 -0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00001 -0.00000 0.00000 2.15041 A11 2.12041 0.00000 -0.00001 0.00000 -0.00000 2.12040 A12 1.92611 0.00000 0.00000 -0.00000 0.00000 1.92611 A13 2.21520 0.00000 -0.00001 0.00001 0.00001 2.21521 A14 2.14188 -0.00000 0.00000 -0.00001 -0.00001 2.14187 A15 1.96406 0.00000 -0.00000 0.00000 -0.00000 1.96405 A16 1.87641 -0.00000 0.00002 -0.00002 -0.00000 1.87641 A17 1.90969 0.00000 0.00000 0.00002 0.00002 1.90972 A18 1.91877 0.00000 -0.00000 -0.00001 -0.00001 1.91876 A19 1.88146 -0.00000 -0.00002 0.00001 -0.00001 1.88145 A20 1.91334 -0.00000 0.00000 -0.00001 -0.00000 1.91334 A21 1.83706 0.00000 -0.00001 -0.00001 -0.00003 1.83703 A22 1.94713 0.00000 -0.00001 0.00003 0.00001 1.94715 A23 1.95652 -0.00001 0.00000 -0.00004 -0.00004 1.95648 A24 1.92989 -0.00000 0.00001 0.00001 0.00003 1.92992 A25 1.94766 -0.00000 0.00001 -0.00001 -0.00000 1.94766 A26 1.84774 0.00000 -0.00000 0.00003 0.00003 1.84777 A27 2.09220 0.00001 -0.00002 0.00003 0.00001 2.09222 A28 2.12070 -0.00001 0.00001 -0.00001 -0.00000 2.12070 A29 2.06868 -0.00000 0.00000 -0.00002 -0.00001 2.06866 A30 2.08256 0.00000 -0.00001 0.00001 0.00000 2.08257 A31 2.13211 -0.00000 -0.00001 -0.00000 -0.00002 2.13209 A32 2.06631 -0.00000 0.00002 -0.00001 0.00001 2.06632 A33 2.06812 -0.00000 0.00000 -0.00000 0.00000 2.06812 A34 2.09040 0.00000 -0.00001 0.00001 -0.00000 2.09040 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00001 0.00000 0.00001 2.05072 A37 2.07689 -0.00000 -0.00000 -0.00001 -0.00001 2.07689 A38 2.15319 0.00000 -0.00001 0.00001 0.00000 2.15319 A39 2.12877 -0.00000 -0.00001 -0.00001 -0.00002 2.12875 A40 2.06685 -0.00001 -0.00000 -0.00002 -0.00002 2.06684 A41 2.10770 0.00000 -0.00001 -0.00000 -0.00002 2.10768 A42 2.10772 0.00000 0.00001 0.00002 0.00003 2.10775 A43 2.23262 -0.00000 -0.00001 -0.00001 -0.00002 2.23261 A44 2.04299 0.00000 -0.00000 0.00000 -0.00000 2.04299 A45 2.00751 0.00000 0.00002 0.00000 0.00002 2.00753 A46 1.96467 -0.00000 -0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00001 -0.00001 2.19018 A48 2.12719 0.00000 0.00000 0.00001 0.00001 2.12720 A49 1.94603 0.00000 -0.00000 0.00001 0.00001 1.94604 A50 2.10039 -0.00000 -0.00000 -0.00001 -0.00001 2.10038 A51 2.23671 -0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00011 -0.00000 0.00000 -0.00001 -0.00000 2.00011 A53 2.09285 0.00000 -0.00000 0.00001 0.00000 2.09285 A54 2.19017 0.00000 0.00000 0.00000 0.00000 2.19017 A55 2.12454 0.00000 0.00001 0.00000 0.00001 2.12455 A56 2.08106 -0.00000 -0.00000 -0.00000 -0.00001 2.08105 A57 2.07758 0.00000 -0.00001 0.00000 -0.00001 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 0.00000 2.10691 A59 2.10602 0.00000 0.00001 0.00000 0.00001 2.10603 A60 2.07024 -0.00000 -0.00001 -0.00000 -0.00002 2.07022 A61 2.09072 -0.00000 0.00000 -0.00000 0.00000 2.09073 A62 2.10085 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A63 2.09161 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 -0.00000 0.00000 -0.00000 2.09349 A65 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A66 2.09639 -0.00000 0.00000 -0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 0.00000 2.09093 A68 2.09134 0.00000 -0.00000 0.00000 0.00000 2.09134 A69 2.10091 0.00000 -0.00000 0.00000 -0.00000 2.10091 A70 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07575 -0.00000 -0.00000 -0.00000 -0.00000 2.07574 A72 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A73 3.14047 -0.00000 -0.00001 -0.00001 -0.00001 3.14045 A74 3.14138 0.00000 -0.00002 0.00001 -0.00001 3.14136 D1 -0.00498 -0.00000 0.00003 -0.00015 -0.00012 -0.00510 D2 3.08567 -0.00000 -0.00002 -0.00009 -0.00010 3.08557 D3 -0.00172 0.00000 -0.00002 0.00016 0.00013 -0.00159 D4 3.13022 0.00000 0.00006 0.00005 0.00011 3.13034 D5 -2.89637 -0.00000 -0.00019 0.00002 -0.00017 -2.89654 D6 -0.80261 -0.00000 -0.00019 0.00004 -0.00015 -0.80276 D7 1.26630 0.00000 -0.00020 0.00007 -0.00012 1.26618 D8 0.00282 -0.00000 -0.00002 0.00002 0.00000 0.00283 D9 3.13734 0.00000 0.00000 -0.00001 -0.00000 3.13734 D10 -0.00510 0.00000 0.00001 0.00000 0.00001 -0.00509 D11 3.13597 0.00000 0.00000 -0.00001 -0.00000 3.13597 D12 -0.00378 -0.00000 -0.00001 0.00004 0.00003 -0.00375 D13 -3.11150 -0.00000 -0.00003 0.00001 -0.00002 -3.11152 D14 0.00057 0.00000 0.00002 -0.00004 -0.00002 0.00055 D15 -3.13408 -0.00000 -0.00000 -0.00001 -0.00001 -3.13409 D16 0.00591 -0.00000 -0.00000 -0.00002 -0.00003 0.00588 D17 -3.13519 -0.00000 0.00001 -0.00002 -0.00001 -3.13520 D18 3.10989 0.00000 0.00002 0.00000 0.00002 3.10991 D19 -0.03121 0.00000 0.00003 0.00001 0.00004 -0.03117 D20 1.78734 0.00000 0.00001 0.00001 0.00003 1.78737 D21 -0.32796 0.00000 0.00001 0.00003 0.00004 -0.32792 D22 -2.40473 0.00000 -0.00001 0.00004 0.00003 -2.40470 D23 -1.31300 -0.00000 -0.00001 -0.00001 -0.00003 -1.31303 D24 2.85488 -0.00000 -0.00002 0.00001 -0.00001 2.85486 D25 0.77811 0.00000 -0.00004 0.00002 -0.00002 0.77809 D26 0.01055 0.00000 -0.00002 0.00010 0.00008 0.01062 D27 -3.08220 0.00000 0.00002 0.00004 0.00006 -3.08214 D28 -0.01215 0.00000 0.00001 0.00002 0.00003 -0.01212 D29 3.14072 -0.00000 -0.00002 -0.00003 -0.00005 3.14067 D30 1.13654 0.00000 -0.00006 0.00022 0.00016 1.13670 D31 -0.96859 0.00000 -0.00004 0.00019 0.00015 -0.96845 D32 -3.02038 -0.00000 -0.00006 0.00015 0.00010 -3.02028 D33 -3.05572 0.00000 -0.00004 0.00019 0.00015 -3.05556 D34 1.12234 0.00000 -0.00002 0.00016 0.00014 1.12248 D35 -0.92945 -0.00000 -0.00004 0.00013 0.00009 -0.92936 D36 -0.97086 0.00000 -0.00004 0.00019 0.00014 -0.97072 D37 -3.07599 -0.00000 -0.00003 0.00016 0.00013 -3.07586 D38 1.15541 -0.00000 -0.00004 0.00012 0.00007 1.15549 D39 -0.05395 -0.00000 0.00004 -0.00005 -0.00002 -0.05397 D40 -3.13374 -0.00000 0.00004 -0.00004 -0.00000 -3.13374 D41 1.98421 0.00000 0.00002 -0.00005 -0.00003 1.98418 D42 -1.09558 0.00000 0.00003 -0.00004 -0.00001 -1.09559 D43 -2.18676 0.00000 0.00004 -0.00004 0.00000 -2.18676 D44 1.01664 0.00000 0.00005 -0.00003 0.00002 1.01666 D45 0.10756 -0.00000 0.00014 0.00000 0.00014 0.10770 D46 -3.02097 -0.00000 0.00012 -0.00002 0.00010 -3.02087 D47 -1.94816 0.00000 0.00015 0.00006 0.00021 -1.94796 D48 1.20650 0.00000 0.00013 0.00003 0.00016 1.20666 D49 2.23436 0.00000 0.00013 0.00003 0.00016 2.23451 D50 -0.89417 0.00000 0.00010 0.00001 0.00011 -0.89406 D51 -3.10558 -0.00000 0.00003 -0.00001 0.00002 -3.10556 D52 -0.03642 0.00000 -0.00000 0.00003 0.00003 -0.03639 D53 -0.02397 -0.00000 0.00003 -0.00002 0.00001 -0.02396 D54 3.04520 0.00000 -0.00000 0.00002 0.00002 3.04522 D55 0.06256 0.00000 -0.00008 0.00006 -0.00002 0.06254 D56 -3.12476 0.00000 -0.00007 0.00000 -0.00007 -3.12483 D57 -3.01804 0.00000 -0.00007 0.00007 -0.00000 -3.01804 D58 0.07783 0.00000 -0.00006 0.00001 -0.00005 0.07778 D59 -3.13966 -0.00000 0.00004 -0.00002 0.00002 -3.13964 D60 -0.06377 0.00000 0.00002 0.00001 0.00003 -0.06373 D61 0.07163 -0.00000 0.00007 -0.00006 0.00001 0.07164 D62 -3.13567 -0.00000 0.00005 -0.00003 0.00003 -3.13564 D63 -3.11166 0.00000 -0.00004 0.00003 -0.00001 -3.11168 D64 0.10162 0.00000 -0.00006 0.00002 -0.00004 0.10158 D65 0.09646 0.00000 -0.00003 0.00000 -0.00003 0.09643 D66 -2.97344 -0.00000 -0.00005 -0.00001 -0.00005 -2.97350 D67 -0.04191 -0.00000 -0.00001 -0.00001 -0.00002 -0.04194 D68 3.02459 -0.00000 0.00001 -0.00000 0.00001 3.02459 D69 3.05005 -0.00000 0.00007 -0.00006 0.00001 3.05006 D70 -0.04475 -0.00000 0.00006 0.00001 0.00006 -0.04468 D71 0.07919 -0.00000 0.00007 -0.00012 -0.00006 0.07914 D72 -3.11781 -0.00000 0.00002 -0.00005 -0.00004 -3.11784 D73 -3.07524 -0.00000 0.00009 -0.00010 -0.00001 -3.07526 D74 0.01094 -0.00000 0.00004 -0.00003 0.00001 0.01095 D75 0.00823 -0.00000 0.00001 -0.00014 -0.00012 0.00811 D76 3.13782 -0.00000 0.00004 -0.00008 -0.00004 3.13778 D77 -3.12277 -0.00000 -0.00008 -0.00002 -0.00010 -3.12287 D78 0.00682 0.00000 -0.00005 0.00003 -0.00002 0.00680 D79 -3.06176 -0.00000 -0.00071 -0.00001 -0.00073 -3.06249 D80 0.07921 -0.00000 -0.00070 -0.00002 -0.00072 0.07849 D81 0.09242 -0.00000 -0.00074 -0.00007 -0.00081 0.09161 D82 -3.04979 -0.00000 -0.00073 -0.00008 -0.00081 -3.05059 D83 -3.13869 -0.00000 -0.00001 -0.00001 -0.00002 -3.13871 D84 0.01023 -0.00000 -0.00007 -0.00001 -0.00008 0.01015 D85 0.00351 0.00000 -0.00003 0.00000 -0.00002 0.00349 D86 -3.13075 -0.00000 -0.00008 -0.00000 -0.00009 -3.13083 D87 3.13900 0.00000 0.00001 0.00001 0.00002 3.13901 D88 -0.00166 0.00000 0.00001 0.00001 0.00002 -0.00164 D89 -0.00320 -0.00000 0.00003 -0.00000 0.00002 -0.00317 D90 3.13934 0.00000 0.00002 0.00000 0.00002 3.13936 D91 -0.00131 -0.00000 0.00001 -0.00000 0.00001 -0.00130 D92 -3.14033 -0.00000 -0.00001 -0.00000 -0.00001 -3.14034 D93 3.13310 0.00000 0.00007 0.00000 0.00007 3.13316 D94 -0.00592 0.00000 0.00004 0.00000 0.00005 -0.00588 D95 -0.00125 0.00000 0.00001 0.00000 0.00001 -0.00124 D96 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D97 3.13778 0.00000 0.00003 0.00000 0.00003 3.13781 D98 -0.00257 0.00000 0.00002 0.00000 0.00002 -0.00255 D99 0.00156 -0.00000 -0.00001 -0.00000 -0.00001 0.00155 D100 -3.14080 0.00000 -0.00000 0.00000 -0.00000 -3.14080 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00044 0.00000 0.00001 -0.00000 0.00001 -0.00044 D103 0.00068 0.00000 -0.00001 0.00000 -0.00001 0.00068 D104 3.14132 -0.00000 -0.00001 -0.00000 -0.00001 3.14132 D105 -3.14014 -0.00000 -0.00001 -0.00000 -0.00001 -3.14015 D106 0.00050 -0.00000 -0.00001 -0.00000 -0.00001 0.00049 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002237 0.000006 NO RMS Displacement 0.000397 0.000004 NO Predicted change in Energy=-5.201368D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184725 5.343083 7.723519 2 9 0 -0.333346 7.423071 1.452161 3 9 0 2.957192 10.171912 4.812088 4 8 0 2.720262 5.928137 5.038336 5 1 0 1.770375 5.751408 5.008730 6 7 0 5.165252 6.084305 1.615647 7 7 0 4.921067 8.146246 2.518684 8 7 0 4.750261 7.190434 3.459714 9 7 0 1.883527 7.714221 8.752744 10 7 0 -0.101329 9.169868 15.948406 11 6 0 5.166972 7.431865 1.435595 12 6 0 4.895232 5.971141 2.901644 13 6 0 4.418887 7.540833 4.817131 14 6 0 2.920262 7.320627 5.137762 15 6 0 2.017426 8.107160 4.122424 16 6 0 1.204310 7.406666 3.225611 17 6 0 0.443444 8.112508 2.304153 18 6 0 0.410570 9.510842 2.297654 19 6 0 1.250937 10.169671 3.163912 20 6 0 2.056611 9.500010 4.038580 21 6 0 2.569101 7.837997 6.474916 22 6 0 2.205474 7.114493 7.599488 23 6 0 1.744021 5.491254 9.353214 24 6 0 1.633757 6.831432 9.734226 25 6 0 1.264214 7.310684 11.075949 26 6 0 1.086857 6.428670 12.150778 27 6 0 0.735478 6.902560 13.404855 28 6 0 0.556246 8.278361 13.604346 29 6 0 0.734174 9.169400 12.536696 30 6 0 1.085096 8.685216 11.286872 31 6 0 0.193632 8.770821 14.897128 32 1 0 5.360900 7.901671 0.480959 33 1 0 4.795317 5.055189 3.465632 34 1 0 1.195647 6.324274 3.179559 35 1 0 -0.316526 10.018785 1.666094 36 1 0 2.581941 8.914819 6.606383 37 1 0 1.576797 4.609407 9.956217 38 1 0 1.228453 5.361031 12.019666 39 1 0 0.600824 6.215133 14.232859 40 1 0 0.595683 10.233732 12.693491 41 1 0 1.224765 9.366131 10.454776 42 1 0 4.678381 8.588294 4.957564 43 1 0 5.002132 6.922637 5.504836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.070853 0.000000 3 F 5.691286 5.447282 0.000000 4 O 2.799874 4.941661 4.256402 0.000000 5 H 2.776417 4.457498 4.581273 0.966642 0.000000 6 N 6.836597 5.661590 5.639264 4.209176 4.811343 7 N 6.514262 5.410112 3.635909 4.014001 4.675729 8 N 5.307986 5.470599 3.732724 2.864671 3.653761 9 N 2.602368 7.635300 4.766736 4.205597 4.228838 10 N 9.355164 14.602953 11.592076 11.726032 11.613167 11 C 7.266003 5.500350 4.877672 4.607313 5.208465 12 C 5.567026 5.616683 5.005224 3.049228 3.775291 13 C 4.274187 5.824141 3.009843 2.352668 3.202088 14 C 3.337340 4.917328 2.870062 1.410289 1.949702 15 C 4.542686 3.622763 2.371075 2.465972 2.529059 16 C 5.044875 2.347293 3.638144 2.787495 2.497963 17 C 6.330190 1.343360 4.104852 4.175062 3.827568 18 C 7.068087 2.372141 3.639324 5.067721 4.830356 19 C 6.705067 3.603311 2.372298 4.864462 4.816037 20 C 5.556548 4.088414 1.364117 3.768053 3.882671 21 C 2.816265 5.815877 2.891846 2.394614 2.672361 22 C 1.775868 6.658112 4.205056 2.869136 2.959617 23 C 1.694721 8.394880 6.633413 4.445456 4.352346 24 C 2.561579 8.533003 6.094074 4.903857 4.849270 25 C 3.994694 9.756132 7.091456 6.362726 6.284797 26 C 4.688756 10.838183 8.447862 7.314736 7.206575 27 C 6.067114 12.011670 9.458347 8.653757 8.537627 28 C 6.771405 12.214683 9.308806 9.142376 9.041250 29 C 6.317553 11.271920 8.100396 8.406886 8.332266 30 C 5.007647 10.016313 6.902017 7.022781 6.963613 31 C 8.196005 13.522621 10.550277 10.566953 10.458651 32 H 8.311988 5.796269 5.448898 5.624722 6.165729 33 H 5.002767 5.997009 5.601116 2.746140 3.466431 34 H 4.752745 2.555206 4.535693 2.436479 2.001088 35 H 8.050518 2.604569 4.542902 6.109624 5.808517 36 H 3.763385 6.106571 2.222745 3.376118 3.635698 37 H 2.427508 9.158838 7.701234 5.218439 5.081266 38 H 4.401324 10.879493 8.836419 7.161429 7.042676 39 H 6.755791 12.871597 10.486157 9.440001 9.309534 40 H 7.151512 11.624560 8.227822 9.036226 8.973665 41 H 4.956430 9.340785 5.957392 6.587423 6.559216 42 H 4.939658 6.225994 2.343395 3.304117 4.062885 43 H 3.918588 6.718774 3.901214 2.532505 3.473060 6 7 8 9 10 6 N 0.000000 7 N 2.264222 0.000000 8 N 2.190050 1.352142 0.000000 9 N 8.022748 6.948150 6.042241 0.000000 10 N 15.578368 14.374620 13.543394 7.605006 0.000000 11 C 1.359537 1.320564 2.080623 8.025048 15.536966 12 C 1.318903 2.208712 1.348752 6.807647 14.332322 13 C 3.595558 2.429315 1.440545 4.684779 12.124000 14 C 4.355888 3.397711 2.486301 3.781247 11.376279 15 C 4.503852 3.317325 2.957695 4.648891 12.061191 16 C 4.475453 3.854998 3.560242 5.577196 12.910580 17 C 5.184894 4.482887 4.553484 6.619425 13.696000 18 C 5.900278 4.717580 5.056440 6.860439 13.664601 19 C 5.865936 4.240333 4.605282 6.137136 12.894631 20 C 5.215486 3.513954 3.595132 5.044040 12.108247 21 C 5.781689 4.612866 3.777333 2.381980 9.932376 22 C 6.754844 5.852652 4.859983 1.339150 8.902266 23 C 8.480947 7.990833 6.830669 2.306861 7.773936 24 C 8.884874 8.037362 7.015054 1.343507 6.862568 25 C 10.306280 9.343314 8.376994 2.437965 5.390928 26 C 11.302250 10.508495 9.462315 3.719403 4.831970 27 C 12.620534 11.729222 10.728803 4.859934 3.508644 28 C 13.030184 11.914739 11.031179 5.061420 2.592645 29 C 12.182840 10.905847 10.121111 4.213889 3.512524 30 C 10.814112 9.585734 8.771102 2.828804 4.834500 31 C 14.433714 13.265166 12.412693 6.459536 1.162508 32 H 2.151422 2.098951 3.122774 8.974948 16.452544 33 H 2.149041 3.235298 2.135728 6.595643 14.025953 34 H 4.273309 4.199416 3.669332 5.784939 13.146216 35 H 6.747783 5.627228 6.073629 7.769933 14.309137 36 H 6.292277 4.771950 4.192451 2.556575 9.723084 37 H 9.198773 8.888772 7.677052 3.343994 7.714936 38 H 11.147426 10.567000 9.435180 4.079143 5.631213 39 H 13.418090 12.633906 11.585754 5.824453 3.488062 40 H 12.681377 11.251366 10.572834 4.851388 3.494582 41 H 10.219003 8.839250 8.129802 2.461644 5.654822 42 H 4.204214 2.490469 2.050057 4.793600 11.999269 43 H 3.981858 3.228141 2.077902 4.571783 11.839068 11 12 13 14 15 11 C 0.000000 12 C 2.087309 0.000000 13 C 3.465010 2.521889 0.000000 14 C 4.331988 3.274422 1.548280 0.000000 15 C 4.194605 3.786112 2.563271 1.569923 0.000000 16 C 4.348273 3.973485 3.589490 2.570644 1.398614 17 C 4.850710 4.976029 4.737723 3.845913 2.404903 18 C 5.262000 5.745126 5.127895 4.377420 2.807506 19 C 5.081140 5.565727 4.436195 3.847048 2.400042 20 C 4.552702 4.669401 3.166207 2.589170 1.395921 21 C 5.684068 4.654493 2.501653 1.476132 2.431257 22 C 6.845785 5.532792 3.580848 2.571674 3.620873 23 C 8.841451 7.196052 5.650817 4.743436 5.854817 24 C 9.039436 7.619809 5.695439 4.798113 5.767756 25 C 10.401088 9.044220 7.012684 6.164792 7.039404 26 C 11.509512 10.012967 8.131525 7.303379 8.254559 27 C 12.774251 11.335279 9.366104 8.561127 9.447645 28 C 13.040469 11.777006 9.626997 8.842447 9.595374 29 C 12.079039 10.971668 8.707527 7.933547 8.577591 30 C 10.736865 9.601843 7.367586 6.560602 7.247945 31 C 14.413181 13.184646 10.998727 10.236347 10.948101 32 H 1.081506 3.131056 4.451964 5.289626 4.947859 33 H 3.147661 1.080293 2.854238 3.382906 4.178825 34 H 4.476560 3.726777 3.814569 2.793130 2.177842 35 H 6.067457 6.713600 6.204307 5.459792 3.890398 36 H 5.968131 5.267034 2.909233 2.193800 2.672273 37 H 9.667296 7.914122 6.563607 5.689738 6.816272 38 H 11.481413 9.846615 8.173550 7.352744 8.398222 39 H 13.641851 12.120144 10.246512 9.451069 10.383035 40 H 12.469457 11.512431 9.160002 8.424897 8.944655 41 H 10.031351 9.058040 6.731803 5.943857 6.504768 42 H 3.739025 3.335164 1.088225 2.174955 2.830129 43 H 4.104291 2.773694 1.093288 2.151121 3.496087 16 17 18 19 20 16 C 0.000000 17 C 1.387882 0.000000 18 C 2.432835 1.398735 0.000000 19 C 2.764087 2.371318 1.375018 0.000000 20 C 2.401962 2.745124 2.395911 1.364771 0.000000 21 C 3.550588 4.689247 4.990709 4.258756 2.993437 22 C 4.496497 5.669335 6.088810 5.469880 4.288696 23 C 6.442639 7.632283 8.228979 7.774199 6.664321 24 C 6.548082 7.633085 7.998627 7.379662 6.304007 25 C 7.851153 8.846524 9.089987 8.412747 7.412530 26 C 8.979357 10.010260 10.346071 9.735798 8.728190 27 C 10.202496 11.170266 11.413966 10.761813 9.809141 28 C 10.435419 11.301972 11.374599 10.633076 9.759477 29 C 9.488128 10.291088 10.249843 9.440163 8.606749 30 C 8.162894 9.023800 9.052220 8.259152 7.358361 31 C 11.794350 12.612645 12.623052 11.863517 11.041308 32 H 5.005536 5.248797 5.513218 5.406834 5.111720 33 H 4.299113 5.443807 6.359482 6.229894 5.252162 34 H 1.083405 2.128362 3.398281 3.845826 3.400657 35 H 3.401207 2.149084 1.088827 2.173285 3.395526 36 H 3.949938 4.870940 4.861609 3.898311 2.685523 37 H 7.298250 8.491778 9.167209 8.783969 7.691985 38 H 9.028876 10.128082 10.602234 10.077097 9.028550 39 H 11.087986 12.079686 12.383336 11.772111 10.808934 40 H 9.899670 10.604768 10.422584 9.552294 8.807959 41 H 7.490043 8.283398 8.198932 7.335057 6.471280 42 H 4.057717 5.020125 5.112770 4.179152 2.923941 43 H 4.455625 5.695770 6.169866 5.485856 4.179575 21 22 23 24 25 21 C 0.000000 22 C 1.385765 0.000000 23 C 3.804282 2.433803 0.000000 24 C 3.537110 2.228024 1.397643 0.000000 25 C 4.811475 3.606972 2.551148 1.471892 0.000000 26 C 6.033130 4.736654 3.022743 2.510187 1.401664 27 C 7.229196 5.992337 4.407351 3.779614 2.422795 28 C 7.421204 6.335050 5.220239 4.269948 2.798286 29 C 6.471845 5.546476 4.968210 3.758881 2.422715 30 C 5.106366 4.161637 3.791387 2.479568 1.402109 31 C 8.800379 7.748967 6.625274 5.700066 4.228422 32 H 6.612542 7.826226 9.879718 10.032944 11.374793 33 H 4.664315 5.294976 6.645613 7.241945 8.687512 34 H 3.877771 4.602169 6.253691 6.588840 7.958057 35 H 6.017262 7.071107 9.156211 8.891433 9.918564 36 H 1.084894 2.090253 4.468555 3.875946 4.928150 37 H 4.850558 3.496407 1.081309 2.233812 2.940817 38 H 6.219079 4.854603 2.718958 2.747651 2.166340 39 H 8.166608 6.883702 5.063777 4.656659 3.406816 40 H 6.950151 6.186271 5.913309 4.627147 3.406990 41 H 4.470092 3.766210 4.061741 2.666677 2.147620 42 H 2.704508 3.907316 6.125673 5.930666 7.122040 43 H 2.774631 3.499381 5.241579 5.407588 6.720113 26 27 28 29 30 26 C 0.000000 27 C 1.385911 0.000000 28 C 2.411589 1.401695 0.000000 29 C 2.790147 2.427399 1.401957 0.000000 30 C 2.416265 2.790331 2.411617 1.385511 0.000000 31 C 3.718328 2.451708 1.430137 2.454117 3.719675 32 H 12.514865 13.762989 13.980339 12.975151 11.647498 33 H 9.543106 10.894183 11.452164 10.756571 9.386939 34 H 8.972485 10.251968 10.625604 9.791002 8.444809 35 H 11.170810 12.190820 12.095977 10.954242 9.813375 36 H 6.257517 7.326516 7.313001 6.216725 4.919374 37 H 2.892379 4.226047 5.273669 5.306828 4.315627 38 H 1.084939 2.130278 3.387313 3.874959 3.407014 39 H 2.148695 1.084563 2.157296 3.409170 3.874876 40 H 3.874827 3.409148 2.157472 1.084697 2.148488 41 H 3.394718 3.874474 3.398521 2.147970 1.084221 42 H 8.324983 9.473380 9.584096 8.563744 7.278821 43 H 7.729290 8.978589 9.338412 8.527044 7.202902 31 32 33 34 35 31 C 0.000000 32 H 15.338905 0.000000 33 H 12.870917 4.163006 0.000000 34 H 12.012121 5.207682 3.827536 0.000000 35 H 13.299547 6.174131 7.348915 4.269268 0.000000 36 H 8.629090 6.802199 5.446108 4.513962 5.833207 37 H 6.606293 10.720959 7.258463 7.000652 10.078302 38 H 4.580099 12.516938 9.272947 8.892491 11.457664 39 H 2.671816 14.649829 11.613458 11.069831 13.161796 40 H 2.675401 13.315095 11.384533 10.303335 11.067150 41 H 4.599143 10.896297 8.954395 7.885589 8.946645 42 H 10.906018 4.580096 3.836973 4.518464 6.150542 43 H 10.712264 5.130942 2.772811 4.500475 7.253288 36 37 38 39 40 36 H 0.000000 37 H 5.546915 0.000000 38 H 6.615509 2.223534 0.000000 39 H 8.329241 4.671246 2.453901 0.000000 40 H 6.537402 6.331531 4.959602 4.303350 0.000000 41 H 4.105574 4.795717 4.299967 4.959032 2.481999 42 H 2.687059 7.101964 8.496500 10.406222 8.900587 43 H 3.322578 6.074434 7.689101 9.800534 9.058527 41 42 43 41 H 0.000000 42 H 6.538489 0.000000 43 H 6.688877 1.782901 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156080 0.0582958 0.0551814 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2458236946 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000497 -0.000283 0.000141 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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1969 27. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3208 998. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289405 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002242 -0.000000266 0.000008367 2 9 -0.000001105 -0.000002605 -0.000002315 3 9 -0.000003337 -0.000005738 -0.000002255 4 8 -0.000007712 -0.000011404 0.000001102 5 1 0.000006359 0.000001871 -0.000001301 6 7 0.000000057 -0.000002893 -0.000005564 7 7 -0.000002844 -0.000002047 -0.000003824 8 7 0.000003884 -0.000004301 -0.000001132 9 7 0.000002834 -0.000000915 -0.000001749 10 7 0.000001445 0.000000318 0.000002337 11 6 0.000001753 0.000007715 0.000000619 12 6 -0.000003640 0.000003639 0.000002140 13 6 -0.000003194 -0.000002971 0.000004666 14 6 -0.000011790 0.000025545 -0.000004391 15 6 0.000009513 -0.000015307 0.000007478 16 6 0.000001208 0.000006846 -0.000005377 17 6 -0.000000902 0.000002409 0.000001081 18 6 -0.000002559 -0.000001386 -0.000000991 19 6 -0.000001004 -0.000000873 0.000003858 20 6 0.000004624 0.000005719 0.000001335 21 6 0.000001790 -0.000009557 -0.000003339 22 6 0.000001093 0.000003654 -0.000000287 23 6 -0.000001461 -0.000000190 -0.000011309 24 6 0.000000511 0.000001696 0.000009991 25 6 0.000000621 0.000002869 -0.000000406 26 6 0.000002620 -0.000002402 -0.000006555 27 6 -0.000000816 0.000004241 0.000006926 28 6 0.000002719 -0.000004145 -0.000002818 29 6 -0.000000965 0.000003351 0.000004478 30 6 0.000002539 -0.000007059 -0.000003506 31 6 -0.000000427 -0.000000537 -0.000000173 32 1 -0.000000797 -0.000000139 -0.000001404 33 1 -0.000000748 0.000001455 0.000002422 34 1 -0.000002586 0.000000491 0.000003245 35 1 -0.000001571 -0.000001306 0.000000699 36 1 -0.000002775 0.000002011 -0.000000064 37 1 0.000000673 -0.000001205 -0.000000323 38 1 0.000000472 0.000000355 0.000000396 39 1 0.000001277 0.000000155 -0.000000362 40 1 0.000000769 -0.000001400 0.000000207 41 1 0.000000240 0.000000339 -0.000000326 42 1 0.000001071 0.000001780 -0.000002122 43 1 -0.000000080 0.000002184 0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025545 RMS 0.000004551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014131 RMS 0.000002224 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= -5.54D-09 DEPred=-5.20D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.70D-03 DXMaxT set to 9.82D-02 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00054 0.00321 0.00381 0.00923 0.01143 Eigenvalues --- 0.01243 0.01494 0.01541 0.01716 0.01785 Eigenvalues --- 0.01811 0.01878 0.02014 0.02043 0.02061 Eigenvalues --- 0.02064 0.02127 0.02132 0.02169 0.02172 Eigenvalues --- 0.02184 0.02199 0.02206 0.02213 0.02265 Eigenvalues --- 0.02294 0.02322 0.02401 0.02475 0.02497 Eigenvalues --- 0.02529 0.02745 0.03468 0.04230 0.04755 Eigenvalues --- 0.05531 0.06273 0.06476 0.07111 0.07736 Eigenvalues --- 0.07984 0.08223 0.09552 0.12813 0.13098 Eigenvalues --- 0.15637 0.15860 0.15971 0.15982 0.15995 Eigenvalues --- 0.16001 0.16003 0.16009 0.16022 0.16177 Eigenvalues --- 0.16466 0.17682 0.20550 0.21373 0.22052 Eigenvalues --- 0.22616 0.22984 0.23530 0.23587 0.23797 Eigenvalues --- 0.23994 0.24057 0.24429 0.24927 0.25010 Eigenvalues --- 0.25038 0.25051 0.25506 0.25853 0.26061 Eigenvalues --- 0.27670 0.28476 0.31302 0.33135 0.34245 Eigenvalues --- 0.34545 0.34849 0.34950 0.35242 0.35315 Eigenvalues --- 0.35360 0.35381 0.35458 0.35519 0.35680 Eigenvalues --- 0.35828 0.35872 0.36433 0.37735 0.39383 Eigenvalues --- 0.40206 0.40826 0.41346 0.41683 0.42362 Eigenvalues --- 0.43416 0.43835 0.44551 0.45404 0.46026 Eigenvalues --- 0.46366 0.46592 0.46805 0.47532 0.48722 Eigenvalues --- 0.49514 0.50637 0.51573 0.52137 0.53626 Eigenvalues --- 0.54091 0.54802 0.55662 0.56544 0.58736 Eigenvalues --- 0.61234 0.70504 1.26401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.23199337D-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: 1.63236 -0.63236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035626 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35590 0.00000 0.00002 0.00000 0.00002 3.35593 R2 3.20256 -0.00001 0.00000 -0.00001 -0.00001 3.20255 R3 2.53858 0.00000 -0.00000 0.00000 -0.00000 2.53858 R4 2.57781 -0.00001 0.00002 -0.00000 0.00002 2.57782 R5 1.82669 -0.00001 -0.00001 -0.00001 -0.00002 1.82667 R6 2.66506 0.00001 0.00003 0.00002 0.00005 2.66511 R7 2.56915 0.00000 0.00000 0.00000 0.00001 2.56916 R8 2.49237 0.00001 -0.00001 0.00000 -0.00001 2.49236 R9 2.55518 0.00000 0.00000 0.00000 0.00000 2.55518 R10 2.49550 -0.00000 -0.00000 -0.00000 -0.00001 2.49550 R11 2.54877 -0.00000 0.00001 -0.00000 0.00000 2.54878 R12 2.72224 0.00000 -0.00001 0.00000 -0.00000 2.72223 R13 2.53063 0.00000 -0.00000 -0.00000 -0.00000 2.53062 R14 2.53886 0.00000 -0.00000 0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 -0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 -0.00000 0.00000 -0.00000 2.04146 R18 2.92583 0.00000 -0.00000 -0.00000 -0.00000 2.92582 R19 2.05645 0.00000 -0.00000 0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 -0.00000 -0.00000 -0.00001 2.06601 R21 2.96672 -0.00001 -0.00003 -0.00003 -0.00006 2.96666 R22 2.78949 -0.00000 0.00001 0.00000 0.00001 2.78950 R23 2.64300 -0.00000 -0.00000 -0.00000 -0.00000 2.64300 R24 2.63791 -0.00000 0.00000 0.00000 0.00001 2.63791 R25 2.62272 -0.00000 0.00000 -0.00000 0.00000 2.62272 R26 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R27 2.64323 -0.00000 0.00000 -0.00000 0.00000 2.64323 R28 2.59841 0.00000 0.00001 0.00000 0.00001 2.59842 R29 2.05758 -0.00000 -0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 -0.00000 -0.00000 -0.00000 2.57904 R31 2.61872 -0.00000 -0.00001 -0.00000 -0.00001 2.61871 R32 2.05015 0.00000 -0.00000 0.00000 -0.00000 2.05015 R33 2.64116 0.00000 0.00000 0.00000 0.00001 2.64117 R34 2.04338 0.00000 -0.00000 0.00000 -0.00000 2.04338 R35 2.78147 -0.00000 0.00001 -0.00000 0.00000 2.78147 R36 2.64876 -0.00000 0.00000 -0.00000 0.00000 2.64876 R37 2.64960 -0.00000 0.00001 -0.00000 0.00000 2.64961 R38 2.61899 0.00001 -0.00000 0.00000 0.00000 2.61900 R39 2.05024 -0.00000 -0.00000 -0.00000 -0.00001 2.05023 R40 2.64882 -0.00000 0.00000 -0.00000 0.00000 2.64882 R41 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64932 R43 2.70257 0.00000 -0.00001 0.00000 -0.00001 2.70256 R44 2.61824 0.00000 -0.00000 0.00000 -0.00000 2.61823 R45 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 -0.00000 0.00000 -0.00000 2.04888 A1 1.55379 0.00000 -0.00001 0.00000 -0.00001 1.55378 A2 1.89868 -0.00000 -0.00001 -0.00000 -0.00001 1.89867 A3 1.78691 -0.00000 0.00000 -0.00001 -0.00000 1.78691 A4 1.78434 0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 -0.00000 0.00000 -0.00000 1.91505 A6 2.10937 0.00000 -0.00001 0.00000 -0.00001 2.10936 A7 2.25817 -0.00000 0.00001 -0.00000 0.00001 2.25818 A8 1.96011 0.00000 0.00000 0.00000 0.00001 1.96012 A9 2.01235 -0.00000 -0.00000 0.00000 0.00000 2.01235 A10 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A11 2.12040 0.00000 -0.00000 0.00000 -0.00000 2.12040 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21521 0.00000 0.00000 0.00001 0.00001 2.21522 A14 2.14187 -0.00000 -0.00000 -0.00001 -0.00002 2.14185 A15 1.96405 0.00000 -0.00000 -0.00000 -0.00000 1.96405 A16 1.87641 -0.00000 -0.00000 0.00000 0.00000 1.87641 A17 1.90972 0.00000 0.00001 -0.00000 0.00001 1.90973 A18 1.91876 0.00000 -0.00000 0.00001 0.00001 1.91877 A19 1.88145 -0.00000 -0.00000 -0.00001 -0.00001 1.88144 A20 1.91334 -0.00000 -0.00000 -0.00000 -0.00000 1.91333 A21 1.83703 0.00000 -0.00002 -0.00001 -0.00003 1.83700 A22 1.94715 -0.00000 0.00001 -0.00000 0.00001 1.94715 A23 1.95648 -0.00000 -0.00002 -0.00000 -0.00003 1.95645 A24 1.92992 -0.00000 0.00002 0.00000 0.00002 1.92994 A25 1.94766 -0.00000 -0.00000 -0.00001 -0.00001 1.94765 A26 1.84777 0.00000 0.00002 0.00002 0.00004 1.84781 A27 2.09222 0.00001 0.00001 0.00002 0.00003 2.09225 A28 2.12070 -0.00001 -0.00000 -0.00001 -0.00001 2.12068 A29 2.06866 -0.00000 -0.00001 -0.00001 -0.00002 2.06865 A30 2.08257 0.00000 0.00000 0.00001 0.00001 2.08258 A31 2.13209 -0.00000 -0.00001 -0.00000 -0.00001 2.13208 A32 2.06632 -0.00000 0.00001 -0.00000 0.00001 2.06633 A33 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A34 2.09040 0.00000 -0.00000 0.00000 0.00000 2.09040 A35 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12280 A36 2.05072 -0.00000 0.00001 -0.00000 0.00001 2.05073 A37 2.07689 -0.00000 -0.00000 -0.00000 -0.00001 2.07688 A38 2.15319 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12875 0.00000 -0.00002 -0.00000 -0.00002 2.12873 A40 2.06684 -0.00000 -0.00001 -0.00001 -0.00002 2.06682 A41 2.10768 0.00000 -0.00001 0.00001 -0.00000 2.10768 A42 2.10775 0.00000 0.00002 0.00000 0.00002 2.10777 A43 2.23261 0.00000 -0.00001 0.00001 -0.00000 2.23261 A44 2.04299 -0.00000 -0.00000 -0.00000 -0.00000 2.04298 A45 2.00753 -0.00000 0.00001 -0.00001 0.00001 2.00753 A46 1.96466 -0.00000 -0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 -0.00000 0.00000 -0.00000 2.19017 A48 2.12720 0.00000 0.00001 0.00000 0.00001 2.12720 A49 1.94604 0.00000 0.00001 0.00001 0.00001 1.94605 A50 2.10038 -0.00000 -0.00001 -0.00000 -0.00001 2.10037 A51 2.23671 -0.00000 -0.00000 0.00000 0.00000 2.23671 A52 2.00011 -0.00000 -0.00000 -0.00001 -0.00001 2.00010 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19017 0.00000 0.00000 0.00000 0.00001 2.19018 A55 2.12455 0.00000 0.00001 0.00000 0.00001 2.12456 A56 2.08105 -0.00000 -0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 -0.00000 0.00000 -0.00000 2.07757 A58 2.10691 -0.00000 0.00000 -0.00000 0.00000 2.10691 A59 2.10603 0.00000 0.00001 0.00000 0.00001 2.10605 A60 2.07022 -0.00000 -0.00001 -0.00000 -0.00001 2.07021 A61 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.10084 0.00000 -0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 -0.00000 0.00000 0.00000 2.09349 A65 2.09331 -0.00000 -0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10091 0.00000 -0.00000 0.00000 -0.00000 2.10091 A70 2.10673 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 -0.00000 -0.00000 0.00000 -0.00000 2.07574 A72 2.10071 -0.00000 -0.00000 -0.00000 -0.00000 2.10071 A73 3.14045 -0.00000 -0.00001 -0.00000 -0.00001 3.14044 A74 3.14136 0.00000 -0.00001 0.00001 0.00000 3.14136 D1 -0.00510 0.00000 -0.00008 0.00013 0.00006 -0.00504 D2 3.08557 0.00000 -0.00006 0.00011 0.00004 3.08561 D3 -0.00159 -0.00000 0.00008 -0.00014 -0.00005 -0.00164 D4 3.13034 -0.00000 0.00007 -0.00003 0.00004 3.13037 D5 -2.89654 0.00000 -0.00011 0.00007 -0.00004 -2.89658 D6 -0.80276 -0.00000 -0.00009 0.00007 -0.00003 -0.80278 D7 1.26618 0.00000 -0.00008 0.00009 0.00001 1.26619 D8 0.00283 -0.00000 0.00000 -0.00002 -0.00002 0.00281 D9 3.13734 0.00000 -0.00000 0.00002 0.00002 3.13735 D10 -0.00509 -0.00000 0.00001 -0.00002 -0.00001 -0.00510 D11 3.13597 0.00000 -0.00000 0.00001 0.00001 3.13598 D12 -0.00375 -0.00000 0.00002 -0.00006 -0.00005 -0.00380 D13 -3.11152 -0.00000 -0.00001 -0.00004 -0.00005 -3.11157 D14 0.00055 0.00000 -0.00001 0.00005 0.00004 0.00059 D15 -3.13409 0.00000 -0.00001 0.00001 0.00001 -3.13409 D16 0.00588 0.00000 -0.00002 0.00006 0.00004 0.00592 D17 -3.13520 0.00000 -0.00001 0.00002 0.00002 -3.13518 D18 3.10991 0.00000 0.00001 0.00003 0.00004 3.10995 D19 -0.03117 -0.00000 0.00002 -0.00001 0.00002 -0.03115 D20 1.78737 0.00000 0.00002 0.00003 0.00005 1.78742 D21 -0.32792 -0.00000 0.00003 0.00001 0.00004 -0.32788 D22 -2.40470 0.00000 0.00002 0.00002 0.00004 -2.40466 D23 -1.31303 0.00000 -0.00002 0.00006 0.00004 -1.31298 D24 2.85486 -0.00000 -0.00001 0.00004 0.00003 2.85490 D25 0.77809 0.00000 -0.00001 0.00005 0.00003 0.77812 D26 0.01062 -0.00000 0.00005 -0.00009 -0.00004 0.01058 D27 -3.08214 -0.00000 0.00004 -0.00007 -0.00003 -3.08217 D28 -0.01212 -0.00000 0.00002 -0.00002 -0.00000 -0.01212 D29 3.14067 0.00000 -0.00003 0.00002 -0.00001 3.14066 D30 1.13670 0.00000 0.00010 -0.00025 -0.00015 1.13655 D31 -0.96845 0.00000 0.00009 -0.00025 -0.00015 -0.96860 D32 -3.02028 -0.00000 0.00006 -0.00027 -0.00021 -3.02049 D33 -3.05556 -0.00000 0.00010 -0.00024 -0.00014 -3.05571 D34 1.12248 0.00000 0.00009 -0.00023 -0.00015 1.12233 D35 -0.92936 -0.00000 0.00006 -0.00026 -0.00020 -0.92956 D36 -0.97072 -0.00000 0.00009 -0.00024 -0.00015 -0.97087 D37 -3.07586 -0.00000 0.00008 -0.00023 -0.00015 -3.07601 D38 1.15549 -0.00000 0.00005 -0.00026 -0.00021 1.15528 D39 -0.05397 0.00000 -0.00001 -0.00002 -0.00003 -0.05399 D40 -3.13374 0.00000 -0.00000 -0.00002 -0.00002 -3.13375 D41 1.98418 0.00000 -0.00002 -0.00003 -0.00004 1.98414 D42 -1.09559 0.00000 -0.00001 -0.00003 -0.00004 -1.09562 D43 -2.18676 -0.00000 0.00000 -0.00002 -0.00002 -2.18678 D44 1.01666 -0.00000 0.00001 -0.00003 -0.00001 1.01664 D45 0.10770 0.00000 0.00009 0.00008 0.00017 0.10787 D46 -3.02087 0.00000 0.00006 0.00005 0.00012 -3.02075 D47 -1.94796 0.00000 0.00013 0.00010 0.00023 -1.94772 D48 1.20666 0.00000 0.00010 0.00008 0.00018 1.20684 D49 2.23451 0.00000 0.00010 0.00009 0.00019 2.23470 D50 -0.89406 0.00000 0.00007 0.00007 0.00014 -0.89392 D51 -3.10556 -0.00000 0.00001 -0.00002 -0.00000 -3.10557 D52 -0.03639 0.00000 0.00002 0.00002 0.00004 -0.03635 D53 -0.02396 -0.00000 0.00000 -0.00002 -0.00001 -0.02397 D54 3.04522 0.00000 0.00001 0.00002 0.00003 3.04525 D55 0.06254 0.00000 -0.00001 0.00002 0.00001 0.06255 D56 -3.12483 0.00000 -0.00004 0.00004 -0.00000 -3.12483 D57 -3.01804 -0.00000 -0.00000 0.00002 0.00002 -3.01802 D58 0.07778 0.00000 -0.00003 0.00003 0.00000 0.07778 D59 -3.13964 -0.00000 0.00001 -0.00000 0.00001 -3.13963 D60 -0.06373 -0.00000 0.00002 -0.00001 0.00001 -0.06372 D61 0.07164 -0.00000 0.00001 -0.00004 -0.00004 0.07161 D62 -3.13564 -0.00000 0.00002 -0.00005 -0.00003 -3.13568 D63 -3.11168 0.00000 -0.00001 0.00001 0.00001 -3.11167 D64 0.10158 0.00000 -0.00003 0.00001 -0.00002 0.10157 D65 0.09643 0.00000 -0.00002 0.00002 0.00000 0.09643 D66 -2.97350 0.00000 -0.00003 0.00002 -0.00002 -2.97352 D67 -0.04194 0.00000 -0.00001 -0.00000 -0.00002 -0.04195 D68 3.02459 0.00000 0.00000 0.00000 0.00001 3.02460 D69 3.05006 -0.00000 0.00001 -0.00001 -0.00000 3.05006 D70 -0.04468 -0.00000 0.00004 -0.00003 0.00001 -0.04467 D71 0.07914 -0.00000 -0.00004 -0.00002 -0.00005 0.07909 D72 -3.11784 -0.00000 -0.00002 -0.00004 -0.00007 -3.11791 D73 -3.07526 -0.00000 -0.00001 0.00001 0.00000 -3.07526 D74 0.01095 -0.00000 0.00001 -0.00002 -0.00001 0.01094 D75 0.00811 0.00000 -0.00008 0.00012 0.00004 0.00815 D76 3.13778 0.00000 -0.00003 0.00008 0.00006 3.13784 D77 -3.12287 0.00000 -0.00006 0.00001 -0.00006 -3.12293 D78 0.00680 -0.00000 -0.00001 -0.00003 -0.00005 0.00675 D79 -3.06249 -0.00000 -0.00046 -0.00013 -0.00059 -3.06308 D80 0.07849 -0.00000 -0.00046 -0.00012 -0.00058 0.07791 D81 0.09161 -0.00000 -0.00051 -0.00009 -0.00060 0.09101 D82 -3.05059 -0.00000 -0.00051 -0.00008 -0.00059 -3.05119 D83 -3.13871 -0.00000 -0.00001 -0.00000 -0.00001 -3.13873 D84 0.01015 -0.00000 -0.00005 -0.00001 -0.00006 0.01009 D85 0.00349 -0.00000 -0.00002 -0.00001 -0.00002 0.00347 D86 -3.13083 -0.00000 -0.00005 -0.00002 -0.00007 -3.13090 D87 3.13901 0.00000 0.00001 0.00000 0.00001 3.13903 D88 -0.00164 0.00000 0.00001 0.00000 0.00001 -0.00162 D89 -0.00317 0.00000 0.00002 0.00001 0.00002 -0.00315 D90 3.13936 0.00000 0.00001 0.00001 0.00002 3.13938 D91 -0.00130 0.00000 0.00000 0.00000 0.00001 -0.00130 D92 -3.14034 -0.00000 -0.00001 -0.00000 -0.00001 -3.14035 D93 3.13316 0.00000 0.00004 0.00001 0.00006 3.13322 D94 -0.00588 0.00000 0.00003 0.00001 0.00004 -0.00584 D95 -0.00124 0.00000 0.00001 0.00000 0.00001 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14158 D97 3.13781 0.00000 0.00002 0.00001 0.00003 3.13784 D98 -0.00255 0.00000 0.00001 0.00000 0.00002 -0.00254 D99 0.00155 -0.00000 -0.00001 -0.00000 -0.00001 0.00154 D100 -3.14080 0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00067 D104 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D105 -3.14015 -0.00000 -0.00001 -0.00000 -0.00001 -3.14016 D106 0.00049 -0.00000 -0.00001 -0.00000 -0.00001 0.00048 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001770 0.000006 NO RMS Displacement 0.000356 0.000004 NO Predicted change in Energy=-3.707048D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185045 5.343168 7.723530 2 9 0 -0.333260 7.422946 1.451859 3 9 0 2.956808 10.172044 4.812030 4 8 0 2.720201 5.928270 5.038303 5 1 0 1.770338 5.751464 5.008665 6 7 0 5.165524 6.084063 1.616022 7 7 0 4.921091 8.146144 2.518682 8 7 0 4.750234 7.190476 3.459852 9 7 0 1.883404 7.714270 8.752721 10 7 0 -0.101174 9.169703 15.948499 11 6 0 5.167204 7.431600 1.435752 12 6 0 4.895327 5.971098 2.901996 13 6 0 4.418705 7.541093 4.817173 14 6 0 2.920071 7.320806 5.137701 15 6 0 2.017254 8.107220 4.122304 16 6 0 1.204268 7.406669 3.225420 17 6 0 0.443407 8.112449 2.303907 18 6 0 0.410419 9.510781 2.297409 19 6 0 1.250673 10.169686 3.163727 20 6 0 2.056322 9.500076 4.038453 21 6 0 2.568812 7.838142 6.474849 22 6 0 2.205403 7.114591 7.599456 23 6 0 1.744328 5.491288 9.353220 24 6 0 1.633839 6.831451 9.734229 25 6 0 1.264290 7.310657 11.075967 26 6 0 1.086464 6.428571 12.150659 27 6 0 0.735105 6.902429 13.404756 28 6 0 0.556359 8.278271 13.604401 29 6 0 0.734738 9.169382 12.536885 30 6 0 1.085637 8.685228 11.287045 31 6 0 0.193768 8.770695 14.897201 32 1 0 5.361231 7.901258 0.481065 33 1 0 4.795383 5.055243 3.466134 34 1 0 1.195681 6.324278 3.179392 35 1 0 -0.316665 10.018657 1.665783 36 1 0 2.581430 8.914970 6.606284 37 1 0 1.577341 4.609416 9.956249 38 1 0 1.227625 5.360892 12.019427 39 1 0 0.600078 6.214943 14.232647 40 1 0 0.596619 10.233743 12.693797 41 1 0 1.225648 9.366196 10.455052 42 1 0 4.678099 8.588600 4.957442 43 1 0 5.001928 6.923074 5.505051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071152 0.000000 3 F 5.691265 5.447278 0.000000 4 O 2.799853 4.941686 4.256383 0.000000 5 H 2.776541 4.457560 4.581256 0.966633 0.000000 6 N 6.836215 5.661818 5.639546 4.209025 4.811231 7 N 6.514067 5.410113 3.636224 4.013898 4.675656 8 N 5.307701 5.470648 3.732896 2.864561 3.653678 9 N 2.602373 7.635512 4.766749 4.205582 4.228870 10 N 9.355175 14.603342 11.592105 11.726015 11.613221 11 C 7.265740 5.500494 4.878026 4.607190 5.208384 12 C 5.566607 5.616839 5.005400 3.049068 3.775162 13 C 4.273993 5.824128 3.009829 2.352660 3.202076 14 C 3.337338 4.917319 2.870012 1.410314 1.949711 15 C 4.542793 3.622764 2.371072 2.465971 2.529070 16 C 5.045092 2.347291 3.638135 2.787519 2.498020 17 C 6.330445 1.343358 4.104850 4.175086 3.827625 18 C 7.068315 2.372144 3.639325 5.067739 4.830399 19 C 6.705231 3.603320 2.372299 4.864479 4.816070 20 C 5.556640 4.088403 1.364125 3.768054 3.882679 21 C 2.816270 5.815913 2.891818 2.394617 2.672355 22 C 1.775879 6.658291 4.205042 2.869125 2.959661 23 C 1.694715 8.395187 6.633400 4.445423 4.352416 24 C 2.561586 8.533287 6.094083 4.903838 4.849325 25 C 3.994702 9.756446 7.091478 6.362708 6.284849 26 C 4.688758 10.838299 8.447914 7.314711 7.206541 27 C 6.067121 12.011831 9.458398 8.653734 8.537609 28 C 6.771418 12.215043 9.308830 9.142360 9.041304 29 C 6.317570 11.272465 8.100390 8.406878 8.332390 30 C 5.007664 10.016861 6.902008 7.022776 6.963751 31 C 8.196016 13.522995 10.550300 10.566934 10.458703 32 H 8.311756 5.796417 5.449310 5.624602 6.165655 33 H 5.002218 5.997190 5.601200 2.745956 3.466270 34 H 4.752957 2.555211 4.535679 2.436500 2.001146 35 H 8.050780 2.604565 4.542909 6.109641 5.808561 36 H 3.763394 6.106525 2.222721 3.376121 3.635661 37 H 2.427495 9.159203 7.701218 5.218400 5.081349 38 H 4.401330 10.879427 8.836506 7.161410 7.042576 39 H 6.755791 12.871632 10.486222 9.439971 9.309466 40 H 7.151530 11.625249 8.227791 9.036220 8.973834 41 H 4.956451 9.341514 5.957348 6.587426 6.559429 42 H 4.939574 6.225879 2.343348 3.304127 4.062886 43 H 3.918237 6.718814 3.901102 2.532542 3.473074 6 7 8 9 10 6 N 0.000000 7 N 2.264226 0.000000 8 N 2.190051 1.352144 0.000000 9 N 8.022615 6.948187 6.042147 0.000000 10 N 15.578164 14.374659 13.543258 7.605003 0.000000 11 C 1.359542 1.320561 2.080621 8.025041 15.536945 12 C 1.318900 2.208714 1.348754 6.807444 14.332039 13 C 3.595559 2.429309 1.440544 4.684685 12.123865 14 C 4.355894 3.397724 2.486295 3.781251 11.376278 15 C 4.504022 3.317437 2.957777 4.648988 12.061323 16 C 4.475600 3.855006 3.560277 5.577356 12.910818 17 C 5.185164 4.482958 4.553570 6.619617 13.696323 18 C 5.900653 4.717770 5.056588 6.860625 13.664931 19 C 5.866325 4.240610 4.605465 6.137285 12.894877 20 C 5.215789 3.514219 3.595302 5.044137 12.108391 21 C 5.781687 4.612954 3.777338 2.381979 9.932368 22 C 6.754686 5.852635 4.859861 1.339148 8.902264 23 C 8.480577 7.990682 6.830410 2.306857 7.773952 24 C 8.884631 8.037323 7.014886 1.343506 6.862569 25 C 10.306053 9.343306 8.376841 2.437967 5.390929 26 C 11.302035 10.508540 9.462233 3.719425 4.831965 27 C 12.620324 11.729276 10.728716 4.859949 3.508636 28 C 13.029972 11.914761 11.031037 5.061418 2.592643 29 C 12.182623 10.905823 10.120910 4.213869 3.512529 30 C 10.813890 9.585693 8.770889 2.828779 4.834501 31 C 14.433504 13.265194 12.412551 6.459531 1.162509 32 H 2.151425 2.098946 3.122771 8.974995 16.452610 33 H 2.149044 3.235296 2.135720 6.595305 14.025495 34 H 4.273346 4.199335 3.669306 5.785069 13.146421 35 H 6.748178 5.627418 6.073777 7.770148 14.309548 36 H 6.292399 4.772169 4.192568 2.556582 9.723078 37 H 9.198317 8.888562 7.676738 3.343991 7.714966 38 H 11.147236 10.567095 9.435173 4.079192 5.631195 39 H 13.417885 12.633989 11.585705 5.824474 3.488053 40 H 12.681160 11.251315 10.572593 4.851355 3.494594 41 H 10.218780 8.839163 8.129532 2.461592 5.654824 42 H 4.204209 2.490455 2.050056 4.793632 11.999270 43 H 3.981865 3.228132 2.077906 4.571492 11.838691 11 12 13 14 15 11 C 0.000000 12 C 2.087308 0.000000 13 C 3.465004 2.521895 0.000000 14 C 4.332010 3.274404 1.548279 0.000000 15 C 4.194784 3.786221 2.563261 1.569891 0.000000 16 C 4.348378 3.973585 3.589478 2.570636 1.398613 17 C 4.850928 4.976211 4.737715 3.845900 2.404909 18 C 5.262362 5.745370 5.127888 4.377396 2.807515 19 C 5.081558 5.565981 4.436193 3.847022 2.400058 20 C 4.553047 4.669600 3.166208 2.589136 1.395924 21 C 5.684138 4.654439 2.501646 1.476138 2.431273 22 C 6.845729 5.532576 3.580741 2.571675 3.620953 23 C 8.841221 7.195644 5.650638 4.743428 5.854919 24 C 9.039334 7.619508 5.695305 4.798117 5.767867 25 C 10.401015 9.043929 7.012556 6.164797 7.039525 26 C 11.509463 10.012716 8.131516 7.303409 8.254618 27 C 12.774215 11.335025 9.366075 8.561151 9.447716 28 C 13.040428 11.776721 9.626864 8.842448 9.595501 29 C 12.078982 10.971354 8.707289 7.933526 8.577775 30 C 10.736794 9.601524 7.367334 6.560581 7.248139 31 C 14.413148 13.184359 10.998589 10.236344 10.948228 32 H 1.081505 3.131053 4.451956 5.289655 4.948053 33 H 3.147662 1.080292 2.854233 3.382855 4.178890 34 H 4.476543 3.726803 3.814557 2.793128 2.177831 35 H 6.067834 6.713853 6.204298 5.459769 3.890407 36 H 5.968334 5.267091 2.909301 2.193803 2.672248 37 H 9.666991 7.913640 6.563397 5.689725 6.816383 38 H 11.481389 9.846417 8.173661 7.352809 8.398238 39 H 13.641826 12.119912 10.246547 9.451102 10.383070 40 H 12.469395 11.512097 9.159689 8.424857 8.944875 41 H 10.031266 9.057697 6.731440 5.943812 6.505025 42 H 3.739007 3.335170 1.088224 2.174961 2.830066 43 H 4.104280 2.773719 1.093285 2.151108 3.496065 16 17 18 19 20 16 C 0.000000 17 C 1.387883 0.000000 18 C 2.432835 1.398736 0.000000 19 C 2.764095 2.371328 1.375024 0.000000 20 C 2.401952 2.745115 2.395902 1.364769 0.000000 21 C 3.550625 4.689280 4.990730 4.258770 2.993443 22 C 4.496640 5.669497 6.088957 5.469992 4.288765 23 C 6.442847 7.632541 8.229222 7.774376 6.664418 24 C 6.548282 7.633332 7.998865 7.379845 6.304118 25 C 7.851364 8.846794 9.090254 8.412953 7.412657 26 C 8.979446 10.010369 10.346187 9.735905 8.728268 27 C 10.202610 11.170411 11.414117 10.761944 9.809231 28 C 10.435647 11.302275 11.374904 10.633306 9.759613 29 C 9.488467 10.291541 10.250298 9.440492 8.606933 30 C 8.163246 9.024261 9.052679 8.259488 7.358552 31 C 11.794581 12.612956 12.623367 11.863752 11.041445 32 H 5.005641 5.249033 5.513639 5.407322 5.112109 33 H 4.299215 5.443985 6.359689 6.230084 5.252290 34 H 1.083404 2.128367 3.398284 3.845834 3.400645 35 H 3.401204 2.149080 1.088826 2.173292 3.395521 36 H 3.949910 4.870896 4.861551 3.898259 2.685487 37 H 7.298484 8.492078 9.167492 8.784172 7.692093 38 H 9.028860 10.128050 10.602219 10.077125 9.028595 39 H 11.088025 12.079731 12.383393 11.772181 10.808993 40 H 9.900088 10.605337 10.423158 9.552702 8.808176 41 H 7.490513 8.284017 8.199551 7.335505 6.471528 42 H 4.057630 5.020018 5.112659 4.179054 2.923874 43 H 4.455648 5.695792 6.169858 5.485818 4.179526 21 22 23 24 25 21 C 0.000000 22 C 1.385761 0.000000 23 C 3.804276 2.433801 0.000000 24 C 3.537111 2.228027 1.397646 0.000000 25 C 4.811476 3.606975 2.551157 1.471893 0.000000 26 C 6.033164 4.736676 3.022739 2.510193 1.401664 27 C 7.229221 5.992353 4.407357 3.779621 2.422796 28 C 7.421199 6.335050 5.220258 4.269952 2.798289 29 C 6.471809 5.546461 4.968237 3.758881 2.422718 30 C 5.106328 4.161620 3.791412 2.479567 1.402111 31 C 8.800369 7.748963 6.625290 5.700066 4.228422 32 H 6.612643 7.826212 9.879528 10.032895 11.374784 33 H 4.664173 5.294645 6.645062 7.241497 8.687064 34 H 3.877797 4.602293 6.253881 6.589012 7.958238 35 H 6.017288 7.071274 9.156498 8.891714 9.918884 36 H 1.084894 2.090252 4.468557 3.875954 4.928159 37 H 4.850550 3.496403 1.081308 2.233814 2.940829 38 H 6.219156 4.854653 2.718943 2.747670 2.166344 39 H 8.166646 6.883724 5.063773 4.656663 3.406815 40 H 6.950090 6.186243 5.913339 4.627144 3.406991 41 H 4.470017 3.766175 4.061770 2.666672 2.147620 42 H 2.704589 3.907322 6.125620 5.930664 7.122049 43 H 2.774510 3.499108 5.241218 5.407250 6.719767 26 27 28 29 30 26 C 0.000000 27 C 1.385913 0.000000 28 C 2.411591 1.401695 0.000000 29 C 2.790148 2.427401 1.401958 0.000000 30 C 2.416264 2.790330 2.411616 1.385510 0.000000 31 C 3.718325 2.451704 1.430134 2.454116 3.719672 32 H 12.514866 13.763012 13.980375 12.975183 11.647511 33 H 9.542698 10.893767 11.451712 10.756092 9.386461 34 H 8.972538 10.252046 10.625800 9.791311 8.445130 35 H 11.170950 12.191004 12.096351 10.954798 9.813927 36 H 6.257572 7.326559 7.312998 6.216674 4.919319 37 H 2.892355 4.226046 5.273700 5.306878 4.315672 38 H 1.084936 2.130270 3.387306 3.874958 3.407015 39 H 2.148693 1.084561 2.157297 3.409172 3.874874 40 H 3.874827 3.409149 2.157474 1.084695 2.148486 41 H 3.394716 3.874472 3.398519 2.147966 1.084220 42 H 8.325139 9.473515 9.584098 8.563607 7.278666 43 H 7.729133 8.978393 9.338046 8.526517 7.202358 31 32 33 34 35 31 C 0.000000 32 H 15.338956 0.000000 33 H 12.870460 4.163007 0.000000 34 H 12.012319 5.207652 3.827600 0.000000 35 H 13.299939 6.174580 7.349135 4.269268 0.000000 36 H 8.629081 6.802442 5.446065 4.513931 5.833149 37 H 6.606324 10.720689 7.257834 7.000872 10.078640 38 H 4.580087 12.516947 9.272602 8.892432 11.457642 39 H 2.671814 14.649855 11.613065 11.069830 13.161867 40 H 2.675404 13.315135 11.384034 10.303722 11.067856 41 H 4.599140 10.896307 8.953898 7.886025 8.947384 42 H 10.906016 4.580072 3.836974 4.518390 6.150427 43 H 10.711889 5.130924 2.772840 4.500529 7.253278 36 37 38 39 40 36 H 0.000000 37 H 5.546915 0.000000 38 H 6.615617 2.223448 0.000000 39 H 8.329305 4.671224 2.453886 0.000000 40 H 6.537312 6.331590 4.959599 4.303351 0.000000 41 H 4.105455 4.795774 4.299970 4.959028 2.481994 42 H 2.687232 7.101879 8.496794 10.406436 8.900345 43 H 3.322525 6.074041 7.689140 9.800441 9.057887 41 42 43 41 H 0.000000 42 H 6.538179 0.000000 43 H 6.688171 1.782896 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155974 0.0582955 0.0551808 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2373754146 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000379 -0.000190 0.000082 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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3224. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3339 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3224. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2848 2603. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003284 0.000003639 0.000004669 2 9 -0.000002044 -0.000002628 -0.000003131 3 9 -0.000006039 -0.000005385 -0.000003345 4 8 0.000001390 0.000001083 0.000002430 5 1 -0.000002348 0.000000327 -0.000000660 6 7 0.000000323 0.000000616 -0.000007276 7 7 0.000003405 -0.000002928 -0.000000804 8 7 -0.000000705 -0.000002080 -0.000003604 9 7 0.000001198 -0.000000033 0.000000124 10 7 0.000002045 -0.000000112 0.000000110 11 6 -0.000002910 0.000004240 -0.000002216 12 6 0.000000186 0.000005136 0.000007008 13 6 -0.000003315 -0.000002994 0.000004607 14 6 -0.000012562 0.000008854 -0.000000328 15 6 0.000005639 -0.000009301 0.000001701 16 6 0.000000656 0.000004572 -0.000003076 17 6 0.000001242 0.000005408 0.000003937 18 6 -0.000000852 -0.000002260 -0.000000692 19 6 -0.000004385 -0.000004019 0.000001355 20 6 0.000009737 0.000006104 0.000004060 21 6 0.000003379 -0.000006552 -0.000005723 22 6 0.000004150 -0.000001648 0.000000215 23 6 0.000003494 -0.000000312 -0.000008145 24 6 -0.000002777 0.000001581 0.000008127 25 6 0.000000501 0.000003573 -0.000001190 26 6 0.000002237 -0.000000474 -0.000004830 27 6 -0.000000401 0.000005167 0.000004324 28 6 0.000003115 -0.000003971 -0.000004560 29 6 -0.000000698 0.000001014 0.000005324 30 6 0.000002246 -0.000007672 -0.000003718 31 6 -0.000001572 0.000000336 0.000003903 32 1 -0.000000509 0.000000110 -0.000002407 33 1 -0.000000574 0.000000451 0.000001342 34 1 -0.000002359 -0.000000496 0.000002014 35 1 -0.000001738 -0.000000417 0.000000549 36 1 -0.000002333 0.000001931 0.000000725 37 1 0.000000843 -0.000001916 0.000000360 38 1 0.000001030 -0.000001070 -0.000000219 39 1 0.000001110 -0.000000365 0.000000714 40 1 0.000000500 -0.000000404 0.000000534 41 1 0.000000387 0.000000637 -0.000000839 42 1 0.000000221 0.000001872 -0.000001586 43 1 0.000002372 0.000000386 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012562 RMS 0.000003530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008867 RMS 0.000001902 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= -3.82D-09 DEPred=-3.71D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.39D-03 DXMaxT set to 9.82D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00059 0.00324 0.00383 0.00862 0.01098 Eigenvalues --- 0.01238 0.01495 0.01534 0.01718 0.01785 Eigenvalues --- 0.01811 0.01878 0.02014 0.02045 0.02061 Eigenvalues --- 0.02063 0.02127 0.02132 0.02167 0.02172 Eigenvalues --- 0.02178 0.02184 0.02199 0.02206 0.02253 Eigenvalues --- 0.02290 0.02295 0.02369 0.02485 0.02502 Eigenvalues --- 0.02517 0.02932 0.03504 0.04443 0.04816 Eigenvalues --- 0.05523 0.06204 0.06384 0.07183 0.07759 Eigenvalues --- 0.08021 0.08243 0.09561 0.12801 0.13380 Eigenvalues --- 0.15628 0.15859 0.15880 0.15980 0.15987 Eigenvalues --- 0.16001 0.16003 0.16009 0.16034 0.16128 Eigenvalues --- 0.16424 0.17719 0.20126 0.21362 0.22037 Eigenvalues --- 0.22587 0.22949 0.23424 0.23591 0.23811 Eigenvalues --- 0.23973 0.24081 0.24458 0.24900 0.25027 Eigenvalues --- 0.25032 0.25060 0.25446 0.25847 0.26068 Eigenvalues --- 0.27595 0.28534 0.31366 0.33129 0.34180 Eigenvalues --- 0.34537 0.34628 0.34952 0.35193 0.35319 Eigenvalues --- 0.35359 0.35391 0.35460 0.35523 0.35678 Eigenvalues --- 0.35843 0.35875 0.36462 0.37142 0.39406 Eigenvalues --- 0.40306 0.40777 0.41500 0.41764 0.42358 Eigenvalues --- 0.43425 0.43980 0.44506 0.45394 0.46124 Eigenvalues --- 0.46373 0.46600 0.46680 0.47796 0.48730 Eigenvalues --- 0.49612 0.50661 0.51552 0.52134 0.53620 Eigenvalues --- 0.53688 0.54572 0.55545 0.56488 0.59221 Eigenvalues --- 0.61306 0.69068 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.07061914D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95078 0.00267 0.04655 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016708 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 3.35593 -0.00000 -0.00000 0.00000 0.00000 3.35593 R2 3.20255 -0.00001 0.00000 -0.00001 -0.00001 3.20253 R3 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R4 2.57782 -0.00001 -0.00000 -0.00000 -0.00001 2.57782 R5 1.82667 0.00000 0.00000 -0.00001 -0.00001 1.82667 R6 2.66511 -0.00000 -0.00000 0.00002 0.00002 2.66513 R7 2.56916 0.00000 -0.00000 0.00001 0.00001 2.56917 R8 2.49236 0.00001 0.00000 0.00001 0.00001 2.49237 R9 2.55518 0.00000 -0.00000 0.00000 0.00000 2.55519 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54878 -0.00001 -0.00000 -0.00000 -0.00001 2.54877 R12 2.72223 0.00000 0.00000 0.00001 0.00001 2.72224 R13 2.53062 0.00000 0.00000 0.00000 0.00000 2.53062 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 -0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92582 0.00000 0.00000 0.00001 0.00001 2.92583 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96666 -0.00001 0.00000 -0.00005 -0.00004 2.96662 R22 2.78950 -0.00000 -0.00000 -0.00000 -0.00000 2.78949 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63791 -0.00000 -0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 -0.00000 0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64323 -0.00000 -0.00000 -0.00000 -0.00000 2.64322 R28 2.59842 -0.00000 -0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61871 0.00000 0.00000 -0.00001 -0.00000 2.61870 R32 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R33 2.64117 0.00000 -0.00000 0.00001 0.00001 2.64117 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78147 -0.00000 -0.00000 -0.00000 -0.00001 2.78147 R36 2.64876 -0.00000 -0.00000 -0.00000 -0.00000 2.64876 R37 2.64961 -0.00000 -0.00000 -0.00000 -0.00000 2.64960 R38 2.61900 0.00000 0.00000 0.00001 0.00001 2.61900 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64882 -0.00000 -0.00000 -0.00000 -0.00000 2.64882 R41 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64932 -0.00000 -0.00000 0.00000 -0.00000 2.64932 R43 2.70256 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61823 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55378 0.00000 0.00000 -0.00000 0.00000 1.55378 A2 1.89867 -0.00000 0.00000 -0.00001 -0.00001 1.89866 A3 1.78691 -0.00000 -0.00000 -0.00000 -0.00000 1.78691 A4 1.78434 0.00000 -0.00000 0.00001 0.00001 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 -0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 -0.00000 0.00000 0.00000 1.96012 A9 2.01235 -0.00000 -0.00000 -0.00000 -0.00000 2.01235 A10 2.15041 0.00000 -0.00000 -0.00000 -0.00000 2.15040 A11 2.12040 0.00000 0.00000 0.00001 0.00001 2.12041 A12 1.92611 0.00000 -0.00000 0.00001 0.00000 1.92612 A13 2.21522 0.00000 -0.00000 0.00001 0.00001 2.21523 A14 2.14185 -0.00000 0.00000 -0.00002 -0.00001 2.14184 A15 1.96405 0.00000 0.00000 0.00001 0.00001 1.96406 A16 1.87641 -0.00000 0.00000 -0.00002 -0.00002 1.87639 A17 1.90973 -0.00000 -0.00000 0.00001 0.00001 1.90974 A18 1.91877 -0.00000 -0.00000 -0.00000 -0.00000 1.91877 A19 1.88144 0.00000 0.00000 0.00001 0.00001 1.88145 A20 1.91333 0.00000 0.00000 -0.00001 -0.00001 1.91333 A21 1.83700 0.00000 0.00000 -0.00001 -0.00000 1.83700 A22 1.94715 -0.00000 -0.00000 0.00000 0.00000 1.94715 A23 1.95645 -0.00000 0.00000 -0.00003 -0.00002 1.95643 A24 1.92994 -0.00000 -0.00000 -0.00000 -0.00000 1.92993 A25 1.94765 -0.00000 0.00000 -0.00003 -0.00003 1.94762 A26 1.84781 0.00000 -0.00000 0.00006 0.00006 1.84787 A27 2.09225 0.00000 -0.00000 0.00002 0.00002 2.09227 A28 2.12068 -0.00000 0.00000 -0.00001 -0.00001 2.12068 A29 2.06865 -0.00000 0.00000 -0.00001 -0.00001 2.06864 A30 2.08258 0.00000 -0.00000 0.00001 0.00001 2.08259 A31 2.13208 -0.00000 0.00000 -0.00001 -0.00001 2.13207 A32 2.06633 -0.00000 -0.00000 0.00001 0.00001 2.06634 A33 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A34 2.09040 0.00000 -0.00000 0.00000 0.00000 2.09041 A35 2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A36 2.05073 -0.00000 -0.00000 -0.00001 -0.00001 2.05072 A37 2.07688 0.00000 0.00000 -0.00000 0.00000 2.07688 A38 2.15320 0.00000 -0.00000 0.00001 0.00001 2.15320 A39 2.12873 0.00000 0.00000 0.00000 0.00001 2.12874 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A41 2.10768 0.00000 0.00000 0.00000 0.00001 2.10768 A42 2.10777 -0.00000 -0.00000 0.00000 0.00000 2.10777 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04298 0.00000 0.00000 0.00000 0.00001 2.04299 A45 2.00753 -0.00000 -0.00000 -0.00000 -0.00001 2.00753 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19017 -0.00000 0.00000 -0.00000 -0.00000 2.19017 A48 2.12720 0.00000 -0.00000 0.00001 0.00001 2.12721 A49 1.94605 0.00000 -0.00000 0.00001 0.00001 1.94606 A50 2.10037 -0.00000 0.00000 -0.00000 -0.00000 2.10037 A51 2.23671 0.00000 -0.00000 -0.00000 -0.00000 2.23671 A52 2.00010 -0.00000 0.00000 -0.00001 -0.00001 2.00009 A53 2.09285 -0.00000 -0.00000 0.00000 0.00000 2.09285 A54 2.19018 0.00000 -0.00000 0.00000 0.00000 2.19018 A55 2.12456 0.00000 -0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07757 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10691 -0.00000 -0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 -0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 0.00000 2.07021 A61 2.09073 0.00000 -0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 -0.00000 -0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 -0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 -0.00000 0.00000 0.00000 2.09134 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10674 0.00000 -0.00000 0.00000 0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14045 A74 3.14136 0.00000 0.00000 0.00001 0.00001 3.14138 D1 -0.00504 -0.00000 0.00000 -0.00003 -0.00002 -0.00507 D2 3.08561 0.00000 0.00000 0.00001 0.00001 3.08562 D3 -0.00164 0.00000 -0.00000 0.00002 0.00002 -0.00162 D4 3.13037 0.00000 -0.00001 0.00000 -0.00001 3.13037 D5 -2.89658 0.00000 0.00001 -0.00003 -0.00002 -2.89659 D6 -0.80278 -0.00000 0.00001 -0.00003 -0.00002 -0.80281 D7 1.26619 0.00000 0.00001 0.00003 0.00003 1.26622 D8 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D9 3.13735 -0.00000 -0.00000 -0.00001 -0.00001 3.13735 D10 -0.00510 0.00000 0.00000 0.00002 0.00002 -0.00508 D11 3.13598 -0.00000 -0.00000 -0.00000 -0.00000 3.13598 D12 -0.00380 0.00000 0.00000 0.00002 0.00002 -0.00377 D13 -3.11157 0.00000 0.00000 0.00001 0.00001 -3.11157 D14 0.00059 -0.00000 -0.00000 -0.00001 -0.00001 0.00058 D15 -3.13409 -0.00000 0.00000 -0.00001 -0.00001 -3.13410 D16 0.00592 -0.00000 -0.00000 -0.00003 -0.00003 0.00589 D17 -3.13518 -0.00000 -0.00000 -0.00001 -0.00001 -3.13519 D18 3.10995 -0.00000 -0.00000 -0.00001 -0.00001 3.10994 D19 -0.03115 -0.00000 -0.00000 0.00001 0.00001 -0.03114 D20 1.78742 -0.00000 -0.00000 0.00004 0.00004 1.78746 D21 -0.32788 -0.00000 -0.00000 0.00005 0.00005 -0.32783 D22 -2.40466 0.00000 -0.00000 0.00007 0.00006 -2.40460 D23 -1.31298 -0.00000 -0.00000 0.00002 0.00002 -1.31296 D24 2.85490 -0.00000 -0.00000 0.00003 0.00003 2.85493 D25 0.77812 0.00000 -0.00000 0.00005 0.00005 0.77817 D26 0.01058 0.00000 -0.00000 0.00002 0.00002 0.01060 D27 -3.08217 -0.00000 -0.00000 -0.00001 -0.00001 -3.08218 D28 -0.01212 0.00000 -0.00000 -0.00001 -0.00001 -0.01213 D29 3.14066 -0.00000 0.00000 -0.00001 -0.00001 3.14065 D30 1.13655 0.00000 -0.00000 0.00008 0.00008 1.13663 D31 -0.96860 0.00000 0.00000 0.00008 0.00008 -0.96851 D32 -3.02049 0.00000 0.00001 0.00003 0.00003 -3.02046 D33 -3.05571 0.00000 -0.00000 0.00006 0.00006 -3.05565 D34 1.12233 0.00000 0.00000 0.00006 0.00006 1.12239 D35 -0.92956 -0.00000 0.00001 0.00001 0.00001 -0.92955 D36 -0.97087 0.00000 0.00000 0.00006 0.00006 -0.97081 D37 -3.07601 0.00000 0.00000 0.00006 0.00006 -3.07595 D38 1.15528 -0.00000 0.00001 0.00000 0.00001 1.15529 D39 -0.05399 -0.00000 0.00000 -0.00003 -0.00003 -0.05402 D40 -3.13375 -0.00000 0.00000 -0.00004 -0.00004 -3.13380 D41 1.98414 0.00000 0.00000 -0.00004 -0.00003 1.98411 D42 -1.09562 0.00000 0.00000 -0.00005 -0.00005 -1.09567 D43 -2.18678 -0.00000 0.00000 -0.00004 -0.00003 -2.18681 D44 1.01664 -0.00000 -0.00000 -0.00005 -0.00005 1.01659 D45 0.10787 0.00000 -0.00002 0.00013 0.00011 0.10798 D46 -3.02075 0.00000 -0.00001 0.00008 0.00007 -3.02068 D47 -1.94772 -0.00000 -0.00002 0.00017 0.00015 -1.94757 D48 1.20684 -0.00000 -0.00002 0.00013 0.00011 1.20695 D49 2.23470 0.00000 -0.00002 0.00016 0.00014 2.23484 D50 -0.89392 0.00000 -0.00001 0.00011 0.00010 -0.89382 D51 -3.10557 -0.00000 -0.00000 -0.00002 -0.00003 -3.10559 D52 -0.03635 0.00000 -0.00000 0.00004 0.00003 -0.03631 D53 -0.02397 -0.00000 0.00000 -0.00001 -0.00001 -0.02398 D54 3.04525 0.00000 -0.00000 0.00005 0.00005 3.04530 D55 0.06255 -0.00000 0.00000 -0.00001 -0.00001 0.06254 D56 -3.12483 0.00000 0.00000 0.00005 0.00005 -3.12478 D57 -3.01802 -0.00000 -0.00000 -0.00002 -0.00002 -3.01805 D58 0.07778 0.00000 0.00000 0.00004 0.00004 0.07782 D59 -3.13963 -0.00000 -0.00000 -0.00001 -0.00001 -3.13964 D60 -0.06372 -0.00000 -0.00000 -0.00001 -0.00001 -0.06374 D61 0.07161 -0.00000 0.00000 -0.00007 -0.00007 0.07154 D62 -3.13568 -0.00000 0.00000 -0.00007 -0.00007 -3.13575 D63 -3.11167 0.00000 0.00000 0.00000 0.00000 -3.11167 D64 0.10157 0.00000 0.00000 -0.00000 0.00000 0.10157 D65 0.09643 0.00000 0.00000 0.00001 0.00001 0.09644 D66 -2.97352 0.00000 0.00000 0.00000 0.00001 -2.97351 D67 -0.04195 0.00000 0.00000 0.00002 0.00002 -0.04193 D68 3.02460 0.00000 -0.00000 0.00002 0.00002 3.02462 D69 3.05006 0.00000 -0.00000 0.00002 0.00002 3.05007 D70 -0.04467 -0.00000 -0.00000 -0.00004 -0.00004 -0.04471 D71 0.07909 -0.00000 0.00001 -0.00012 -0.00012 0.07897 D72 -3.11791 -0.00000 0.00000 -0.00008 -0.00008 -3.11799 D73 -3.07526 -0.00000 0.00000 -0.00008 -0.00008 -3.07533 D74 0.01094 -0.00000 0.00000 -0.00004 -0.00004 0.01090 D75 0.00815 -0.00000 0.00000 -0.00001 -0.00001 0.00814 D76 3.13784 -0.00000 -0.00000 -0.00001 -0.00001 3.13782 D77 -3.12293 -0.00000 0.00001 0.00001 0.00002 -3.12291 D78 0.00675 0.00000 0.00000 0.00001 0.00001 0.00677 D79 -3.06308 0.00000 0.00006 0.00005 0.00011 -3.06296 D80 0.07791 0.00000 0.00006 0.00005 0.00011 0.07802 D81 0.09101 -0.00000 0.00007 0.00005 0.00012 0.09112 D82 -3.05119 -0.00000 0.00007 0.00004 0.00011 -3.05107 D83 -3.13873 -0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 0.00001 0.00000 0.00001 0.01009 D85 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13090 -0.00000 0.00001 0.00000 0.00001 -3.13089 D87 3.13903 0.00000 -0.00000 0.00000 0.00000 3.13903 D88 -0.00162 0.00000 -0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 -0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 -0.00001 -0.00000 -0.00001 3.13321 D94 -0.00584 0.00000 -0.00000 -0.00000 -0.00001 -0.00584 D95 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 -0.00000 -0.00000 -0.00000 3.13784 D98 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D99 0.00154 0.00000 0.00000 -0.00000 0.00000 0.00154 D100 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D101 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 0.00000 -0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000743 0.000006 NO RMS Displacement 0.000167 0.000004 NO Predicted change in Energy=-1.902460D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184903 5.343177 7.723520 2 9 0 -0.333060 7.422965 1.451540 3 9 0 2.956714 10.172016 4.812037 4 8 0 2.720006 5.928261 5.038316 5 1 0 1.770142 5.751486 5.008622 6 7 0 5.165547 6.084118 1.616094 7 7 0 4.921216 8.146168 2.518851 8 7 0 4.750199 7.190462 3.459956 9 7 0 1.883312 7.714278 8.752728 10 7 0 -0.100949 9.169682 15.948602 11 6 0 5.167349 7.431667 1.435898 12 6 0 4.895252 5.971108 2.902046 13 6 0 4.418583 7.541032 4.817273 14 6 0 2.919911 7.320805 5.137689 15 6 0 2.017220 8.107204 4.122204 16 6 0 1.204307 7.406674 3.225241 17 6 0 0.443529 8.112464 2.303666 18 6 0 0.410538 9.510794 2.297186 19 6 0 1.250719 10.169682 3.163588 20 6 0 2.056311 9.500061 4.038357 21 6 0 2.568615 7.838148 6.474822 22 6 0 2.205273 7.114601 7.599451 23 6 0 1.744276 5.491295 9.353226 24 6 0 1.633797 6.831458 9.734249 25 6 0 1.264304 7.310658 11.076003 26 6 0 1.086663 6.428578 12.150729 27 6 0 0.735354 6.902432 13.404846 28 6 0 0.556476 8.278258 13.604468 29 6 0 0.734673 9.169363 12.536918 30 6 0 1.085524 8.685213 11.287059 31 6 0 0.193939 8.770677 14.897287 32 1 0 5.361485 7.901359 0.481249 33 1 0 4.795191 5.055236 3.466137 34 1 0 1.195680 6.324282 3.179244 35 1 0 -0.316493 10.018677 1.665504 36 1 0 2.581180 8.914980 6.606243 37 1 0 1.577308 4.609420 9.956258 38 1 0 1.227937 5.360912 12.019514 39 1 0 0.600472 6.214953 14.232765 40 1 0 0.596453 10.233713 12.693813 41 1 0 1.225394 9.366176 10.455038 42 1 0 4.678012 8.588526 4.957588 43 1 0 5.001738 6.922975 5.505173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071307 0.000000 3 F 5.691230 5.447277 0.000000 4 O 2.799817 4.941692 4.256370 0.000000 5 H 2.776583 4.457593 4.581231 0.966630 0.000000 6 N 6.836219 5.661649 5.639495 4.209105 4.811306 7 N 6.514042 5.410137 3.636211 4.013993 4.675759 8 N 5.307653 5.470586 3.732877 2.864621 3.653732 9 N 2.602373 7.635739 4.766730 4.205564 4.228911 10 N 9.355172 14.603757 11.592112 11.725995 11.613278 11 C 7.265739 5.500438 4.877984 4.607291 5.208491 12 C 5.566587 5.616681 5.005359 3.049127 3.775210 13 C 4.273893 5.824105 3.009844 2.352670 3.202082 14 C 3.337329 4.917311 2.869984 1.410324 1.949715 15 C 4.542844 3.622767 2.371068 2.465961 2.529069 16 C 5.045206 2.347291 3.638127 2.787525 2.498053 17 C 6.330572 1.343361 4.104847 4.175093 3.827650 18 C 7.068416 2.372147 3.639327 5.067740 4.830405 19 C 6.705283 3.603321 2.372299 4.864470 4.816058 20 C 5.556676 4.088403 1.364122 3.768046 3.882670 21 C 2.816267 5.815966 2.891784 2.394606 2.672351 22 C 1.775880 6.658455 4.205012 2.869105 2.959698 23 C 1.694708 8.395434 6.633367 4.445384 4.352465 24 C 2.561587 8.533562 6.094063 4.903815 4.849379 25 C 3.994700 9.756765 7.091466 6.362684 6.284903 26 C 4.688754 10.838684 8.447889 7.314681 7.206615 27 C 6.067119 12.012243 9.458381 8.653708 8.537683 28 C 6.771413 12.215419 9.308830 9.142336 9.041357 29 C 6.317568 11.272780 8.100405 8.406861 8.332426 30 C 5.007659 10.017140 6.902018 7.022757 6.963780 31 C 8.196013 13.523393 10.550305 10.566913 10.458758 32 H 8.311766 5.796392 5.449268 5.624712 6.165777 33 H 5.002182 5.996974 5.601150 2.745962 3.466258 34 H 4.753059 2.555213 4.535670 2.436504 2.001181 35 H 8.050891 2.604568 4.542914 6.109640 5.808564 36 H 3.763392 6.106543 2.222687 3.376116 3.635639 37 H 2.427487 9.159463 7.701185 5.218357 5.081397 38 H 4.401326 10.879837 8.836465 7.161374 7.042666 39 H 6.755789 12.872082 10.486198 9.439942 9.309551 40 H 7.151526 11.625533 8.227821 9.036207 8.973855 41 H 4.956447 9.341725 5.957374 6.587412 6.559435 42 H 4.939459 6.225893 2.343394 3.304136 4.062894 43 H 3.918084 6.718780 3.901132 2.532531 3.473062 6 7 8 9 10 6 N 0.000000 7 N 2.264226 0.000000 8 N 2.190055 1.352146 0.000000 9 N 8.022596 6.948137 6.042090 0.000000 10 N 15.578109 14.374559 13.543162 7.605005 0.000000 11 C 1.359545 1.320560 2.080626 8.025009 15.536867 12 C 1.318903 2.208710 1.348751 6.807415 14.331976 13 C 3.595567 2.429315 1.440547 4.684594 12.123744 14 C 4.355905 3.397758 2.486308 3.781252 11.376282 15 C 4.503935 3.317446 2.957729 4.649094 12.061476 16 C 4.475482 3.855029 3.560223 5.577525 12.911074 17 C 5.185016 4.482981 4.553514 6.619813 13.696658 18 C 5.900517 4.717792 5.056543 6.860799 13.665253 19 C 5.866213 4.240618 4.605425 6.137399 12.895099 20 C 5.215685 3.514200 3.595250 5.044229 12.108545 21 C 5.781689 4.612951 3.777330 2.381982 9.932374 22 C 6.754678 5.852603 4.859816 1.339149 8.902267 23 C 8.480552 7.990618 6.830327 2.306855 7.773955 24 C 8.884606 8.037260 7.014812 1.343507 6.862567 25 C 10.306017 9.343229 8.376758 2.437967 5.390929 26 C 11.301969 10.508425 9.462109 3.719420 4.831968 27 C 12.620258 11.729160 10.728596 4.859948 3.508636 28 C 13.029924 11.914668 11.030944 5.061418 2.592645 29 C 12.182601 10.905766 10.120856 4.213874 3.512529 30 C 10.813874 9.585644 8.770842 2.828783 4.834502 31 C 14.433453 13.265098 12.412458 6.459533 1.162510 32 H 2.151425 2.098950 3.122778 8.974968 16.452533 33 H 2.149051 3.235288 2.135709 6.595270 14.025434 34 H 4.273285 4.199405 3.669287 5.785210 13.146637 35 H 6.748034 5.627441 6.073732 7.770338 14.309932 36 H 6.292402 4.772170 4.192579 2.556581 9.723085 37 H 9.198290 8.888494 7.676650 3.343990 7.714968 38 H 11.147150 10.566956 9.435021 4.079184 5.631199 39 H 13.417803 12.633851 11.585563 5.824471 3.488053 40 H 12.681153 11.251279 10.572563 4.851362 3.494593 41 H 10.218789 8.839150 8.129523 2.461602 5.654825 42 H 4.204204 2.490435 2.050047 4.793511 11.999109 43 H 3.981891 3.228127 2.077916 4.571362 11.838510 11 12 13 14 15 11 C 0.000000 12 C 2.087310 0.000000 13 C 3.465012 2.521898 0.000000 14 C 4.332034 3.274409 1.548285 0.000000 15 C 4.194747 3.786127 2.563243 1.569867 0.000000 16 C 4.348342 3.973460 3.589455 2.570628 1.398611 17 C 4.850874 4.976073 4.737700 3.845890 2.404914 18 C 5.262303 5.745250 5.127887 4.377381 2.807523 19 C 5.081498 5.565883 4.436196 3.846996 2.400060 20 C 4.552977 4.669508 3.166202 2.589111 1.395926 21 C 5.684136 4.654440 2.501626 1.476137 2.431304 22 C 6.845714 5.532556 3.580656 2.571672 3.621031 23 C 8.841185 7.195596 5.650506 4.743414 5.855004 24 C 9.039296 7.619468 5.695190 4.798116 5.767980 25 C 10.400962 9.043879 7.012435 6.164796 7.039651 26 C 11.509379 10.012630 8.131349 7.303397 8.254753 27 C 12.774129 11.334942 9.365917 8.561145 9.447862 28 C 13.040359 11.776661 9.626743 8.842448 9.595643 29 C 12.078942 10.971326 8.707214 7.933538 8.577909 30 C 10.736762 9.601502 7.367264 6.560590 7.248262 31 C 14.413075 13.184298 10.998469 10.236347 10.948377 32 H 1.081506 3.131055 4.451966 5.289684 4.948033 33 H 3.147665 1.080292 2.854222 3.382833 4.178762 34 H 4.476574 3.726715 3.814541 2.793123 2.177823 35 H 6.067772 6.713728 6.204298 5.459752 3.890414 36 H 5.968329 5.267104 2.909329 2.193806 2.672265 37 H 9.666954 7.913586 6.563259 5.689710 6.816465 38 H 11.481286 9.846307 8.173459 7.352787 8.398369 39 H 13.641721 12.119810 10.246363 9.451091 10.383219 40 H 12.469371 11.512088 9.159645 8.424874 8.945005 41 H 10.031262 9.057705 6.731419 5.943831 6.505135 42 H 3.738994 3.335165 1.088225 2.174965 2.830080 43 H 4.104290 2.773745 1.093285 2.151120 3.496048 16 17 18 19 20 16 C 0.000000 17 C 1.387883 0.000000 18 C 2.432832 1.398734 0.000000 19 C 2.764086 2.371323 1.375025 0.000000 20 C 2.401945 2.745113 2.395905 1.364768 0.000000 21 C 3.550674 4.689326 4.990760 4.258776 2.993456 22 C 4.496772 5.669639 6.089075 5.470061 4.288823 23 C 6.443016 7.632743 8.229395 7.774479 6.664489 24 C 6.548475 7.633562 7.999069 7.379978 6.304217 25 C 7.851579 8.847059 9.090498 8.413115 7.412774 26 C 8.979692 10.010682 10.346474 9.736092 8.728392 27 C 10.202869 11.170744 11.414428 10.762150 9.809369 28 C 10.435886 11.302583 11.375196 10.633505 9.759754 29 C 9.488675 10.291804 10.250549 9.440670 8.607068 30 C 8.163436 9.024497 9.052901 8.259644 7.358675 31 C 11.794830 12.613280 12.623678 11.863966 11.041594 32 H 5.005630 5.249005 5.513600 5.407275 5.112048 33 H 4.299040 5.443798 6.359530 6.229958 5.252177 34 H 1.083404 2.128370 3.398284 3.845826 3.400638 35 H 3.401201 2.149078 1.088826 2.173296 3.395526 36 H 3.949929 4.870908 4.861549 3.898240 2.685488 37 H 7.298654 8.492286 9.167672 8.784278 7.692163 38 H 9.029117 10.128378 10.602515 10.077312 9.028712 39 H 11.088301 12.080090 12.383727 11.772399 10.809134 40 H 9.900278 10.605576 10.423389 9.552871 8.808312 41 H 7.490665 8.284200 8.199723 7.335632 6.471642 42 H 4.057639 5.020038 5.112696 4.179094 2.923901 43 H 4.455619 5.695770 6.169855 5.485824 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385758 0.000000 23 C 3.804269 2.433797 0.000000 24 C 3.537113 2.228030 1.397649 0.000000 25 C 4.811479 3.606976 2.551159 1.471890 0.000000 26 C 6.033157 4.736671 3.022743 2.510188 1.401663 27 C 7.229220 5.992352 4.407363 3.779618 2.422797 28 C 7.421202 6.335050 5.220258 4.269947 2.798286 29 C 6.471821 5.546467 4.968236 3.758879 2.422719 30 C 5.106339 4.161624 3.791408 2.479562 1.402108 31 C 8.800375 7.748965 6.625292 5.700063 4.228421 32 H 6.612643 7.826203 9.879504 10.032864 11.374736 33 H 4.664164 5.294614 6.645002 7.241451 8.687010 34 H 3.877831 4.602403 6.254029 6.589178 7.958420 35 H 6.017317 7.071399 9.156694 8.891943 9.919162 36 H 1.084895 2.090247 4.468551 3.875954 4.928161 37 H 4.850543 3.496400 1.081309 2.233816 2.940831 38 H 6.219141 4.854644 2.718951 2.747665 2.166344 39 H 8.166641 6.883721 5.063780 4.656660 3.406815 40 H 6.950108 6.186250 5.913336 4.627142 3.406990 41 H 4.470036 3.766183 4.061764 2.666669 2.147619 42 H 2.704556 3.907215 6.125462 5.930516 7.121892 43 H 2.774500 3.498991 5.241019 5.407077 6.719587 26 27 28 29 30 26 C 0.000000 27 C 1.385916 0.000000 28 C 2.411591 1.401693 0.000000 29 C 2.790151 2.427401 1.401958 0.000000 30 C 2.416263 2.790331 2.411615 1.385512 0.000000 31 C 3.718328 2.451703 1.430136 2.454116 3.719673 32 H 12.514790 13.762932 13.980309 12.975144 11.647481 33 H 9.542609 10.893683 11.451652 10.756064 9.386436 34 H 8.972754 10.252272 10.626001 9.791479 8.445282 35 H 11.171285 12.191370 12.096694 10.955087 9.814179 36 H 6.257564 7.326556 7.313002 6.216688 4.919332 37 H 2.892365 4.226056 5.273700 5.306875 4.315666 38 H 1.084936 2.130273 3.387307 3.874960 3.407014 39 H 2.148695 1.084561 2.157295 3.409172 3.874873 40 H 3.874829 3.409148 2.157474 1.084694 2.148488 41 H 3.394716 3.874473 3.398519 2.147968 1.084221 42 H 8.324929 9.473311 9.583938 8.563500 7.278566 43 H 7.728885 8.978156 9.337865 8.526402 7.202251 31 32 33 34 35 31 C 0.000000 32 H 15.338885 0.000000 33 H 12.870400 4.163011 0.000000 34 H 12.012529 5.207714 3.827436 0.000000 35 H 13.300306 6.174538 7.348969 4.269266 0.000000 36 H 8.629088 6.802431 5.446075 4.513939 5.833143 37 H 6.606325 10.720665 7.257768 7.001022 10.078847 38 H 4.580090 12.516855 9.272486 8.892665 11.457992 39 H 2.671813 14.649758 11.612962 11.070075 13.162264 40 H 2.675404 13.315109 11.384025 10.303871 11.068122 41 H 4.599141 10.896302 8.953904 7.886138 8.947574 42 H 10.905856 4.580059 3.836964 4.518401 6.150466 43 H 10.711710 5.130932 2.772865 4.500495 7.253276 36 37 38 39 40 36 H 0.000000 37 H 5.546910 0.000000 38 H 6.615601 2.223472 0.000000 39 H 8.329298 4.671237 2.453890 0.000000 40 H 6.537332 6.331584 4.959601 4.303350 0.000000 41 H 4.105479 4.795764 4.299969 4.959028 2.481996 42 H 2.687255 7.101715 8.496547 10.406205 8.900278 43 H 3.322580 6.073830 7.688840 9.800168 9.057818 41 42 43 41 H 0.000000 42 H 6.538139 0.000000 43 H 6.688136 1.782893 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156047 0.0582947 0.0551802 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2360930468 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000117 0.000064 -0.000044 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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 458. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2174 412. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3340 226. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000399 0.000003156 0.000002435 2 9 -0.000001872 -0.000001621 -0.000002053 3 9 -0.000003719 -0.000003379 -0.000003457 4 8 0.000005903 0.000004479 0.000000746 5 1 -0.000005301 -0.000000017 -0.000000769 6 7 0.000001291 0.000001912 -0.000003557 7 7 0.000000329 -0.000000292 -0.000000106 8 7 0.000002044 -0.000000735 -0.000003753 9 7 0.000001009 0.000000183 0.000002112 10 7 0.000001816 -0.000000455 -0.000000720 11 6 -0.000002482 0.000000575 -0.000000636 12 6 -0.000002652 0.000002738 0.000004406 13 6 -0.000002002 -0.000000614 0.000001456 14 6 -0.000007343 -0.000001027 0.000000846 15 6 0.000001808 -0.000002616 -0.000001142 16 6 0.000000619 0.000001545 -0.000000914 17 6 0.000000269 0.000004647 0.000003932 18 6 0.000000093 -0.000002311 -0.000000568 19 6 -0.000004004 -0.000003025 -0.000001088 20 6 0.000005617 0.000003508 0.000006393 21 6 0.000002170 -0.000001913 -0.000002686 22 6 0.000001045 -0.000003102 -0.000001041 23 6 0.000001223 -0.000000373 -0.000003759 24 6 -0.000000970 0.000001136 0.000003641 25 6 0.000000772 0.000001961 -0.000001044 26 6 0.000001235 0.000000664 -0.000001808 27 6 0.000000546 0.000002883 0.000001070 28 6 0.000002158 -0.000002097 -0.000002801 29 6 0.000000005 -0.000000774 0.000003097 30 6 0.000001488 -0.000004451 -0.000001908 31 6 -0.000000752 0.000000409 0.000003969 32 1 -0.000000566 0.000000443 -0.000001665 33 1 -0.000000424 -0.000000626 0.000000299 34 1 -0.000001283 -0.000000590 0.000000120 35 1 -0.000001400 0.000000076 0.000000273 36 1 -0.000001197 0.000000987 0.000000728 37 1 0.000000752 -0.000001204 0.000000417 38 1 0.000001115 -0.000001232 -0.000000322 39 1 0.000001064 -0.000000539 0.000000983 40 1 0.000000426 0.000000116 0.000000607 41 1 0.000000466 0.000000358 -0.000000593 42 1 -0.000000519 0.000001570 -0.000001097 43 1 0.000001621 -0.000000352 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007343 RMS 0.000002229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005714 RMS 0.000001160 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.57D-09 DEPred=-1.90D-09 R= 1.35D+00 Trust test= 1.35D+00 RLast= 4.97D-04 DXMaxT set to 9.82D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00348 0.00370 0.00735 0.01094 Eigenvalues --- 0.01264 0.01487 0.01531 0.01716 0.01785 Eigenvalues --- 0.01811 0.01863 0.02014 0.02038 0.02061 Eigenvalues --- 0.02064 0.02081 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02184 0.02199 0.02206 0.02227 Eigenvalues --- 0.02283 0.02299 0.02412 0.02475 0.02506 Eigenvalues --- 0.02521 0.03053 0.03597 0.04518 0.04822 Eigenvalues --- 0.05542 0.06129 0.06376 0.07214 0.07698 Eigenvalues --- 0.08140 0.08261 0.09492 0.12757 0.13414 Eigenvalues --- 0.15627 0.15801 0.15936 0.15986 0.15988 Eigenvalues --- 0.16002 0.16005 0.16013 0.16078 0.16142 Eigenvalues --- 0.16400 0.17444 0.19336 0.21805 0.22062 Eigenvalues --- 0.22509 0.22957 0.23476 0.23598 0.23818 Eigenvalues --- 0.23935 0.24241 0.24502 0.24875 0.25016 Eigenvalues --- 0.25038 0.25070 0.25388 0.25846 0.26222 Eigenvalues --- 0.27272 0.28071 0.31502 0.33061 0.34080 Eigenvalues --- 0.34358 0.34624 0.34955 0.35174 0.35319 Eigenvalues --- 0.35360 0.35415 0.35459 0.35525 0.35659 Eigenvalues --- 0.35833 0.35878 0.36509 0.36636 0.39401 Eigenvalues --- 0.39931 0.40933 0.41567 0.41806 0.42351 Eigenvalues --- 0.43526 0.44171 0.44540 0.45378 0.45957 Eigenvalues --- 0.46394 0.46538 0.46628 0.47745 0.48744 Eigenvalues --- 0.49093 0.50580 0.51551 0.51965 0.52164 Eigenvalues --- 0.53673 0.54303 0.55380 0.56610 0.59891 Eigenvalues --- 0.62236 0.65577 1.26631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-8.38514391D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.36274507D-04 Quartic linear search produced a step of 0.36086. Iteration 1 RMS(Cart)= 0.00016987 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 3.35593 -0.00000 0.00000 -0.00001 -0.00001 3.35592 R2 3.20253 -0.00000 -0.00001 -0.00001 -0.00001 3.20252 R3 2.53858 0.00000 0.00000 0.00000 0.00001 2.53859 R4 2.57782 -0.00001 -0.00000 -0.00001 -0.00001 2.57780 R5 1.82667 0.00001 -0.00000 0.00000 0.00000 1.82667 R6 2.66513 -0.00000 0.00001 -0.00000 0.00000 2.66513 R7 2.56917 -0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00001 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 0.00000 -0.00000 -0.00000 -0.00000 2.49550 R11 2.54877 -0.00000 -0.00000 -0.00000 -0.00001 2.54876 R12 2.72224 0.00000 0.00000 0.00000 0.00001 2.72225 R13 2.53062 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 -0.00000 0.00000 0.00000 2.04146 R18 2.92583 0.00000 0.00000 0.00000 0.00001 2.92584 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 -0.00000 0.00000 0.00000 2.06601 R21 2.96662 -0.00000 -0.00002 -0.00001 -0.00002 2.96659 R22 2.78949 -0.00000 -0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 -0.00000 0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 0.00000 2.63792 R25 2.62272 -0.00000 -0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 -0.00000 0.00000 0.00000 2.04734 R27 2.64322 -0.00000 -0.00000 -0.00001 -0.00001 2.64322 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 0.00000 -0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 -0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 -0.00000 0.00000 0.00000 2.61870 R32 2.05015 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64117 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78147 -0.00000 -0.00000 -0.00000 -0.00000 2.78147 R36 2.64876 -0.00000 -0.00000 -0.00000 -0.00000 2.64876 R37 2.64960 -0.00000 -0.00000 -0.00000 -0.00001 2.64960 R38 2.61900 0.00000 0.00000 0.00000 0.00001 2.61901 R39 2.05023 0.00000 -0.00000 0.00000 0.00000 2.05023 R40 2.64882 -0.00000 -0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 0.00000 -0.00000 0.00000 0.00000 2.04952 R42 2.64932 -0.00000 -0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00001 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00001 2.61824 R45 2.04977 0.00000 -0.00000 0.00000 -0.00000 2.04977 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55378 0.00000 0.00000 0.00000 0.00000 1.55378 A2 1.89866 -0.00000 -0.00000 -0.00001 -0.00001 1.89865 A3 1.78691 0.00000 -0.00000 0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 -0.00000 0.00000 1.78434 A5 1.91505 0.00000 -0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00001 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00001 1.96013 A9 2.01235 -0.00000 -0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 -0.00000 -0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00001 2.12042 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21523 0.00000 0.00000 0.00000 0.00001 2.21524 A14 2.14184 0.00000 -0.00001 -0.00000 -0.00001 2.14183 A15 1.96406 0.00000 0.00000 0.00000 0.00001 1.96406 A16 1.87639 -0.00000 -0.00001 -0.00001 -0.00001 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 0.00000 1.90974 A18 1.91877 -0.00000 -0.00000 -0.00000 -0.00000 1.91876 A19 1.88145 0.00000 0.00000 0.00001 0.00001 1.88146 A20 1.91333 0.00000 -0.00000 0.00000 -0.00000 1.91333 A21 1.83700 0.00000 -0.00000 0.00000 -0.00000 1.83699 A22 1.94715 -0.00000 0.00000 0.00000 0.00000 1.94716 A23 1.95643 -0.00000 -0.00001 -0.00000 -0.00001 1.95642 A24 1.92993 -0.00000 -0.00000 -0.00001 -0.00001 1.92992 A25 1.94762 -0.00000 -0.00001 -0.00001 -0.00002 1.94760 A26 1.84787 0.00000 0.00002 0.00002 0.00004 1.84790 A27 2.09227 0.00000 0.00001 0.00001 0.00001 2.09228 A28 2.12068 -0.00000 -0.00000 -0.00001 -0.00001 2.12067 A29 2.06864 -0.00000 -0.00000 -0.00000 -0.00000 2.06863 A30 2.08259 0.00000 0.00000 0.00000 0.00001 2.08260 A31 2.13207 0.00000 -0.00000 0.00000 -0.00000 2.13207 A32 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06812 -0.00000 -0.00000 -0.00000 -0.00000 2.06812 A34 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12280 0.00000 -0.00000 0.00000 -0.00000 2.12280 A36 2.05072 -0.00000 -0.00000 -0.00001 -0.00001 2.05071 A37 2.07688 0.00000 0.00000 0.00000 0.00000 2.07688 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15321 A39 2.12874 0.00000 0.00000 0.00001 0.00001 2.12875 A40 2.06681 0.00000 -0.00000 0.00000 -0.00000 2.06681 A41 2.10768 0.00000 0.00000 0.00001 0.00001 2.10769 A42 2.10777 -0.00000 0.00000 -0.00001 -0.00001 2.10776 A43 2.23261 0.00000 0.00000 0.00001 0.00001 2.23261 A44 2.04299 0.00000 0.00000 0.00000 0.00000 2.04299 A45 2.00753 -0.00000 -0.00000 -0.00001 -0.00001 2.00751 A46 1.96466 -0.00000 -0.00000 -0.00000 -0.00000 1.96465 A47 2.19017 0.00000 -0.00000 0.00000 0.00000 2.19017 A48 2.12721 -0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10037 -0.00000 -0.00000 -0.00001 -0.00001 2.10036 A51 2.23671 0.00000 -0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 -0.00000 -0.00001 -0.00001 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19018 0.00000 0.00000 0.00001 0.00001 2.19019 A55 2.12456 0.00000 -0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 -0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 -0.00000 0.00000 0.00000 2.10690 A59 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 -0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 -0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 0.00000 2.09349 A65 2.09330 0.00000 -0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 -0.00000 0.00000 -0.00000 2.09639 A67 2.09093 0.00000 -0.00000 0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 0.00000 2.07574 A72 2.10070 0.00000 -0.00000 -0.00000 -0.00000 2.10070 A73 3.14045 0.00000 0.00000 0.00001 0.00001 3.14045 A74 3.14138 0.00000 0.00000 0.00001 0.00001 3.14139 D1 -0.00507 0.00000 -0.00001 0.00002 0.00001 -0.00506 D2 3.08562 0.00000 0.00001 0.00003 0.00003 3.08566 D3 -0.00162 -0.00000 0.00001 -0.00001 -0.00000 -0.00163 D4 3.13037 -0.00000 -0.00000 0.00003 0.00002 3.13039 D5 -2.89659 0.00000 -0.00001 0.00003 0.00003 -2.89657 D6 -0.80281 -0.00000 -0.00001 0.00002 0.00001 -0.80279 D7 1.26622 0.00000 0.00001 0.00004 0.00005 1.26628 D8 0.00281 0.00000 -0.00000 0.00001 0.00001 0.00281 D9 3.13735 -0.00000 -0.00000 0.00001 0.00000 3.13735 D10 -0.00508 -0.00000 0.00001 -0.00002 -0.00002 -0.00510 D11 3.13598 -0.00000 -0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00001 -0.00002 -0.00001 -0.00379 D13 -3.11157 0.00000 0.00000 -0.00000 0.00000 -3.11156 D14 0.00058 -0.00000 -0.00000 0.00001 0.00000 0.00058 D15 -3.13410 0.00000 -0.00000 0.00001 0.00001 -3.13409 D16 0.00589 0.00000 -0.00001 0.00003 0.00002 0.00591 D17 -3.13519 -0.00000 -0.00000 0.00001 0.00000 -3.13519 D18 3.10994 0.00000 -0.00000 0.00001 0.00000 3.10994 D19 -0.03114 -0.00000 0.00000 -0.00001 -0.00001 -0.03115 D20 1.78746 -0.00000 0.00001 -0.00000 0.00001 1.78747 D21 -0.32783 0.00000 0.00002 0.00001 0.00002 -0.32781 D22 -2.40460 0.00000 0.00002 0.00001 0.00003 -2.40457 D23 -1.31296 -0.00000 0.00001 0.00002 0.00003 -1.31293 D24 2.85493 0.00000 0.00001 0.00003 0.00004 2.85497 D25 0.77817 0.00000 0.00002 0.00003 0.00005 0.77821 D26 0.01060 -0.00000 0.00001 -0.00002 -0.00001 0.01059 D27 -3.08218 -0.00000 -0.00000 -0.00003 -0.00004 -3.08222 D28 -0.01213 0.00000 -0.00000 0.00002 0.00001 -0.01212 D29 3.14065 0.00000 -0.00000 -0.00000 -0.00001 3.14065 D30 1.13663 0.00000 0.00003 -0.00001 0.00002 1.13665 D31 -0.96851 0.00000 0.00003 -0.00001 0.00002 -0.96849 D32 -3.02046 -0.00000 0.00001 -0.00001 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00002 -0.00002 0.00000 -3.05564 D34 1.12239 0.00000 0.00002 -0.00002 0.00001 1.12240 D35 -0.92955 -0.00000 0.00000 -0.00002 -0.00002 -0.92957 D36 -0.97081 -0.00000 0.00002 -0.00001 0.00001 -0.97080 D37 -3.07595 0.00000 0.00002 -0.00001 0.00001 -3.07595 D38 1.15529 -0.00000 0.00000 -0.00002 -0.00002 1.15527 D39 -0.05402 0.00000 -0.00001 -0.00003 -0.00004 -0.05405 D40 -3.13380 -0.00000 -0.00001 -0.00003 -0.00005 -3.13384 D41 1.98411 0.00000 -0.00001 -0.00003 -0.00004 1.98407 D42 -1.09567 0.00000 -0.00002 -0.00003 -0.00005 -1.09572 D43 -2.18681 -0.00000 -0.00001 -0.00004 -0.00005 -2.18686 D44 1.01659 -0.00000 -0.00002 -0.00004 -0.00006 1.01653 D45 0.10798 0.00000 0.00004 -0.00001 0.00003 0.10801 D46 -3.02068 0.00000 0.00003 -0.00001 0.00002 -3.02067 D47 -1.94757 -0.00000 0.00006 -0.00000 0.00005 -1.94752 D48 1.20695 -0.00000 0.00004 -0.00000 0.00004 1.20699 D49 2.23484 0.00000 0.00005 0.00000 0.00005 2.23489 D50 -0.89382 0.00000 0.00003 0.00000 0.00004 -0.89379 D51 -3.10559 -0.00000 -0.00001 -0.00001 -0.00002 -3.10561 D52 -0.03631 0.00000 0.00001 0.00001 0.00002 -0.03629 D53 -0.02398 -0.00000 -0.00000 -0.00000 -0.00001 -0.02399 D54 3.04530 0.00000 0.00002 0.00001 0.00003 3.04533 D55 0.06254 0.00000 -0.00000 0.00005 0.00004 0.06259 D56 -3.12478 0.00000 0.00002 0.00001 0.00003 -3.12475 D57 -3.01805 0.00000 -0.00001 0.00004 0.00003 -3.01801 D58 0.07782 0.00000 0.00001 0.00000 0.00002 0.07783 D59 -3.13964 -0.00000 -0.00000 -0.00001 -0.00002 -3.13965 D60 -0.06374 0.00000 -0.00000 0.00001 0.00000 -0.06373 D61 0.07154 -0.00000 -0.00002 -0.00003 -0.00005 0.07149 D62 -3.13575 -0.00000 -0.00003 -0.00001 -0.00003 -3.13578 D63 -3.11167 0.00000 0.00000 0.00001 0.00001 -3.11165 D64 0.10157 0.00000 0.00000 0.00002 0.00002 0.10159 D65 0.09644 -0.00000 0.00000 -0.00001 -0.00001 0.09644 D66 -2.97351 -0.00000 0.00000 0.00000 0.00000 -2.97350 D67 -0.04193 0.00000 0.00001 0.00001 0.00002 -0.04192 D68 3.02462 0.00000 0.00001 -0.00000 0.00001 3.02463 D69 3.05007 -0.00000 0.00001 -0.00005 -0.00004 3.05004 D70 -0.04471 -0.00000 -0.00002 -0.00001 -0.00002 -0.04474 D71 0.07897 -0.00000 -0.00004 -0.00002 -0.00007 0.07890 D72 -3.11799 -0.00000 -0.00003 -0.00001 -0.00004 -3.11802 D73 -3.07533 -0.00000 -0.00003 -0.00002 -0.00005 -3.07538 D74 0.01090 -0.00000 -0.00001 -0.00001 -0.00002 0.01088 D75 0.00814 0.00000 -0.00000 -0.00000 -0.00001 0.00814 D76 3.13782 0.00000 -0.00000 0.00002 0.00001 3.13784 D77 -3.12291 -0.00000 0.00001 -0.00004 -0.00003 -3.12295 D78 0.00677 -0.00000 0.00000 -0.00002 -0.00002 0.00675 D79 -3.06296 -0.00000 0.00004 -0.00027 -0.00023 -3.06320 D80 0.07802 -0.00000 0.00004 -0.00027 -0.00023 0.07779 D81 0.09112 -0.00000 0.00004 -0.00029 -0.00025 0.09087 D82 -3.05107 -0.00000 0.00004 -0.00029 -0.00025 -3.05133 D83 -3.13873 -0.00000 -0.00000 -0.00001 -0.00001 -3.13874 D84 0.01009 -0.00000 0.00000 -0.00003 -0.00003 0.01007 D85 0.00347 -0.00000 0.00000 -0.00001 -0.00001 0.00346 D86 -3.13089 -0.00000 0.00000 -0.00003 -0.00003 -3.13092 D87 3.13903 0.00000 0.00000 0.00001 0.00001 3.13903 D88 -0.00162 -0.00000 0.00000 0.00001 0.00001 -0.00162 D89 -0.00315 -0.00000 -0.00000 0.00001 0.00001 -0.00315 D90 3.13938 -0.00000 -0.00000 0.00001 0.00001 3.13939 D91 -0.00130 0.00000 -0.00000 0.00000 0.00000 -0.00129 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D93 3.13321 0.00000 -0.00000 0.00003 0.00002 3.13323 D94 -0.00584 0.00000 -0.00000 0.00002 0.00002 -0.00583 D95 -0.00123 -0.00000 -0.00000 0.00000 0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 0.00000 -0.00000 0.00001 0.00001 3.13785 D98 -0.00254 -0.00000 -0.00000 0.00001 0.00001 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 0.00000 -0.00000 0.00000 0.00000 -0.00043 D103 0.00067 0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001020 0.000006 NO RMS Displacement 0.000170 0.000004 NO Predicted change in Energy=-7.897998D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184897 5.343181 7.723532 2 9 0 -0.332914 7.422819 1.451342 3 9 0 2.956530 10.172009 4.812040 4 8 0 2.719992 5.928262 5.038333 5 1 0 1.770133 5.751462 5.008591 6 7 0 5.165621 6.084210 1.616144 7 7 0 4.921220 8.146251 2.518901 8 7 0 4.750191 7.190538 3.459998 9 7 0 1.883285 7.714272 8.752743 10 7 0 -0.100806 9.169710 15.948655 11 6 0 5.167404 7.431762 1.435953 12 6 0 4.895273 5.971191 2.902088 13 6 0 4.418519 7.541094 4.817308 14 6 0 2.919842 7.320816 5.137685 15 6 0 2.017172 8.107159 4.122158 16 6 0 1.204348 7.406601 3.225136 17 6 0 0.443573 8.112357 2.303535 18 6 0 0.410492 9.510682 2.297076 19 6 0 1.250586 10.169600 3.163540 20 6 0 2.056187 9.500020 4.038333 21 6 0 2.568520 7.838151 6.474813 22 6 0 2.205237 7.114600 7.599458 23 6 0 1.744285 5.491289 9.353238 24 6 0 1.633786 6.831451 9.734269 25 6 0 1.264315 7.310652 11.076026 26 6 0 1.086421 6.428551 12.150693 27 6 0 0.735142 6.902413 13.404818 28 6 0 0.556550 8.278264 13.604507 29 6 0 0.734994 9.169389 12.537015 30 6 0 1.085812 8.685230 11.287148 31 6 0 0.194045 8.770690 14.897335 32 1 0 5.361569 7.901457 0.481311 33 1 0 4.795204 5.055318 3.466177 34 1 0 1.195768 6.324208 3.179137 35 1 0 -0.316540 10.018532 1.665369 36 1 0 2.581023 8.914986 6.606229 37 1 0 1.577362 4.609405 9.956271 38 1 0 1.227451 5.360860 12.019424 39 1 0 0.600060 6.214916 14.232691 40 1 0 0.596993 10.233759 12.693962 41 1 0 1.225871 9.366210 10.455171 42 1 0 4.677903 8.588601 4.957616 43 1 0 5.001688 6.923070 5.505229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071395 0.000000 3 F 5.691203 5.447272 0.000000 4 O 2.799811 4.941704 4.256354 0.000000 5 H 2.776622 4.457607 4.581201 0.966631 0.000000 6 N 6.836230 5.661530 5.639498 4.209133 4.811315 7 N 6.514050 5.410079 3.636232 4.014027 4.675780 8 N 5.307654 5.470521 3.732881 2.864644 3.653741 9 N 2.602368 7.635898 4.766704 4.205562 4.228960 10 N 9.355181 14.604026 11.592071 11.725998 11.613347 11 C 7.265753 5.500346 4.877999 4.607328 5.208511 12 C 5.566584 5.616568 5.005349 3.049136 3.775200 13 C 4.273878 5.824073 3.009842 2.352674 3.202081 14 C 3.337333 4.917311 2.869963 1.410326 1.949710 15 C 4.542863 3.622772 2.371063 2.465953 2.529051 16 C 5.045270 2.347292 3.638116 2.787534 2.498061 17 C 6.330633 1.343363 4.104841 4.175102 3.827651 18 C 7.068451 2.372148 3.639328 5.067742 4.830390 19 C 6.705281 3.603318 2.372299 4.864458 4.816024 20 C 5.556669 4.088409 1.364115 3.768036 3.882643 21 C 2.816264 5.816019 2.891757 2.394598 2.672359 22 C 1.775876 6.658569 4.204984 2.869100 2.959739 23 C 1.694702 8.395565 6.633337 4.445375 4.352507 24 C 2.561588 8.533727 6.094039 4.903816 4.849433 25 C 3.994700 9.756959 7.091436 6.362683 6.284958 26 C 4.688756 10.838781 8.447876 7.314678 7.206631 27 C 6.067125 12.012375 9.458364 8.653709 8.537712 28 C 6.771417 12.215659 9.308794 9.142337 9.041420 29 C 6.317571 11.273113 8.100353 8.406864 8.332522 30 C 5.007658 10.017461 6.901965 7.022756 6.963876 31 C 8.196021 13.523651 10.550269 10.566917 10.458826 32 H 8.311786 5.796308 5.449296 5.624755 6.165805 33 H 5.002163 5.996850 5.601124 2.745944 3.466224 34 H 4.753137 2.555208 4.535662 2.436522 2.001208 35 H 8.050928 2.604572 4.542916 6.109642 5.808547 36 H 3.763387 6.106590 2.222661 3.376112 3.635640 37 H 2.427477 9.159599 7.701154 5.218343 5.081436 38 H 4.401329 10.879833 8.836473 7.161373 7.042645 39 H 6.755796 12.872154 10.486191 9.439942 9.309559 40 H 7.151529 11.625946 8.227754 9.036210 8.973973 41 H 4.956445 9.342136 5.957300 6.587414 6.559563 42 H 4.939446 6.225857 2.343394 3.304139 4.062891 43 H 3.918064 6.718759 3.901126 2.532542 3.473076 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190055 1.352147 0.000000 9 N 8.022585 6.948124 6.042068 0.000000 10 N 15.578076 14.374509 13.543111 7.605003 0.000000 11 C 1.359546 1.320560 2.080628 8.025002 15.536827 12 C 1.318907 2.208708 1.348748 6.807390 14.331931 13 C 3.595570 2.429320 1.440551 4.684554 12.123678 14 C 4.355913 3.397777 2.486320 3.781256 11.376282 15 C 4.503904 3.317446 2.957708 4.649151 12.061546 16 C 4.475406 3.854995 3.560175 5.577639 12.911232 17 C 5.184942 4.482952 4.553473 6.619934 13.696848 18 C 5.900477 4.717790 5.056524 6.860892 13.665405 19 C 5.866204 4.240643 4.605424 6.137437 12.895162 20 C 5.215682 3.514225 3.595252 5.044249 12.108571 21 C 5.781688 4.612956 3.777328 2.381985 9.932372 22 C 6.754675 5.852600 4.859803 1.339150 8.902269 23 C 8.480550 7.990613 6.830314 2.306852 7.773973 24 C 8.884604 8.037254 7.014799 1.343509 6.862569 25 C 10.306004 9.343209 8.376732 2.437966 5.390934 26 C 11.301998 10.508453 9.462136 3.719426 4.831974 27 C 12.620279 11.729176 10.728610 4.859954 3.508640 28 C 13.029898 11.914630 11.030903 5.061415 2.592648 29 C 12.182537 10.905682 10.120766 4.213865 3.512527 30 C 10.813809 9.585562 8.770750 2.828769 4.834504 31 C 14.433425 13.265056 12.412414 6.459533 1.162509 32 H 2.151425 2.098953 3.122782 8.974970 16.452499 33 H 2.149059 3.235287 2.135704 6.595231 14.025383 34 H 4.273205 4.199374 3.669241 5.785329 13.146808 35 H 6.747992 5.627440 6.073714 7.770439 14.310112 36 H 6.292407 4.772182 4.192586 2.556575 9.723066 37 H 9.198281 8.888483 7.676630 3.343989 7.715005 38 H 11.147226 10.567037 9.435104 4.079200 5.631204 39 H 13.417850 12.633897 11.585609 5.824480 3.488059 40 H 12.681056 11.251155 10.572433 4.851348 3.494588 41 H 10.218687 8.839020 8.129380 2.461576 5.654826 42 H 4.204198 2.490423 2.050041 4.793467 11.999028 43 H 3.981902 3.228127 2.077922 4.571299 11.838411 11 12 13 14 15 11 C 0.000000 12 C 2.087313 0.000000 13 C 3.465017 2.521896 0.000000 14 C 4.332051 3.274403 1.548289 0.000000 15 C 4.194736 3.786079 2.563226 1.569854 0.000000 16 C 4.348289 3.973373 3.589429 2.570627 1.398611 17 C 4.850823 4.975992 4.737679 3.845888 2.404918 18 C 5.262286 5.745198 5.127877 4.377374 2.807529 19 C 5.081513 5.565855 4.436191 3.846977 2.400056 20 C 4.552993 4.669486 3.166197 2.589093 1.395927 21 C 5.684141 4.654427 2.501612 1.476135 2.431324 22 C 6.845715 5.532537 3.580625 2.571675 3.621072 23 C 8.841186 7.195580 5.650477 4.743415 5.855036 24 C 9.039296 7.619451 5.695159 4.798124 5.768033 25 C 10.400950 9.043853 7.012393 6.164800 7.039709 26 C 11.509409 10.012653 8.131369 7.303413 8.254780 27 C 12.774148 11.334954 9.365922 8.561160 9.447899 28 C 13.040331 11.776624 9.626686 8.842450 9.595709 29 C 12.078873 10.971245 8.707099 7.933528 8.578004 30 C 10.736694 9.601418 7.367144 6.560578 7.248357 31 C 14.413043 13.184259 10.998410 10.236350 10.948448 32 H 1.081507 3.131058 4.451975 5.289707 4.948036 33 H 3.147670 1.080293 2.854213 3.382810 4.178696 34 H 4.476523 3.726623 3.814517 2.793129 2.177821 35 H 6.067755 6.713676 6.204289 5.459745 3.890421 36 H 5.968339 5.267100 2.909331 2.193808 2.672288 37 H 9.666949 7.913563 6.563224 5.689707 6.816494 38 H 11.481364 9.846382 8.173543 7.352819 8.398371 39 H 13.641768 12.119852 10.246405 9.451113 10.383240 40 H 12.469267 11.511972 9.159486 8.424855 8.945120 41 H 10.031154 9.057579 6.731237 5.943806 6.505262 42 H 3.738984 3.335159 1.088227 2.174968 2.830065 43 H 4.104295 2.773759 1.093286 2.151133 3.496038 16 17 18 19 20 16 C 0.000000 17 C 1.387883 0.000000 18 C 2.432829 1.398731 0.000000 19 C 2.764072 2.371314 1.375024 0.000000 20 C 2.401942 2.745116 2.395914 1.364768 0.000000 21 C 3.550719 4.689366 4.990784 4.258771 2.993448 22 C 4.496858 5.669725 6.089135 5.470078 4.288829 23 C 6.443103 7.632834 8.229455 7.774490 6.664489 24 C 6.548589 7.633684 7.999160 7.380011 6.304234 25 C 7.851705 8.847200 9.090605 8.413156 7.412794 26 C 8.979758 10.010743 10.346505 9.736083 8.728387 27 C 10.202954 11.170831 11.414481 10.762154 9.809371 28 C 10.436032 11.302754 11.375331 10.633561 9.759778 29 C 9.488878 10.292054 10.250763 9.440778 8.607117 30 C 8.163637 9.024741 9.053111 8.259752 7.358724 31 C 11.794985 12.613463 12.623824 11.864028 11.041622 32 H 5.005591 5.248968 5.513598 5.407310 5.112080 33 H 4.298939 5.443705 6.359462 6.229911 5.252138 34 H 1.083404 2.128369 3.398279 3.845814 3.400635 35 H 3.401199 2.149076 1.088826 2.173298 3.395534 36 H 3.949968 4.870943 4.861569 3.898233 2.685480 37 H 7.298741 8.492380 9.167734 8.784289 7.692163 38 H 9.029124 10.128361 10.602475 10.077261 9.028691 39 H 11.088351 12.080130 12.383735 11.772375 10.809123 40 H 9.900524 10.605888 10.423669 9.553023 8.808379 41 H 7.490923 8.284522 8.200013 7.335797 6.471718 42 H 4.057610 5.020011 5.112681 4.179087 2.923895 43 H 4.455605 5.695758 6.169851 5.485821 4.179525 21 22 23 24 25 21 C 0.000000 22 C 1.385759 0.000000 23 C 3.804268 2.433795 0.000000 24 C 3.537121 2.228036 1.397651 0.000000 25 C 4.811482 3.606978 2.551167 1.471888 0.000000 26 C 6.033174 4.736681 3.022747 2.510187 1.401662 27 C 7.229235 5.992362 4.407373 3.779620 2.422799 28 C 7.421202 6.335052 5.220271 4.269947 2.798288 29 C 6.471808 5.546462 4.968251 3.758878 2.422720 30 C 5.106322 4.161616 3.791418 2.479557 1.402105 31 C 8.800376 7.748969 6.625309 5.700066 4.228426 32 H 6.612655 7.826212 9.879511 10.032871 11.374732 33 H 4.664137 5.294581 6.644973 7.241421 8.686973 34 H 3.877880 4.602497 6.254130 6.589302 7.958556 35 H 6.017340 7.071463 9.156760 8.892041 9.919283 36 H 1.084896 2.090242 4.468545 3.875953 4.928153 37 H 4.850540 3.496397 1.081310 2.233821 2.940848 38 H 6.219175 4.854664 2.718948 2.747668 2.166345 39 H 8.166663 6.883734 5.063788 4.656662 3.406818 40 H 6.950084 6.186241 5.913352 4.627140 3.406991 41 H 4.470002 3.766165 4.061776 2.666664 2.147617 42 H 2.704544 3.907184 6.125434 5.930484 7.121845 43 H 2.774486 3.498945 5.240977 5.407026 6.719520 26 27 28 29 30 26 C 0.000000 27 C 1.385919 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427398 1.401957 0.000000 30 C 2.416259 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451704 1.430139 2.454118 3.719677 32 H 12.514824 13.762955 13.980288 12.975086 11.647425 33 H 9.542623 10.893688 11.451606 10.755974 9.386343 34 H 8.972828 10.252367 10.626159 9.791693 8.445492 35 H 11.171315 12.191427 12.096852 10.955340 9.814424 36 H 6.257578 7.326564 7.312989 6.216653 4.919293 37 H 2.892370 4.226073 5.273728 5.306908 4.315693 38 H 1.084936 2.130275 3.387306 3.874959 3.407012 39 H 2.148698 1.084561 2.157293 3.409169 3.874872 40 H 3.874827 3.409145 2.157473 1.084694 2.148491 41 H 3.394714 3.874472 3.398520 2.147970 1.084222 42 H 8.324957 9.473321 9.583870 8.563360 7.278422 43 H 7.728910 8.978159 9.337778 8.526232 7.202074 31 32 33 34 35 31 C 0.000000 32 H 15.338859 0.000000 33 H 12.870354 4.163017 0.000000 34 H 12.012696 5.207675 3.827324 0.000000 35 H 13.300478 6.174538 7.348900 4.269262 0.000000 36 H 8.629074 6.802447 5.446059 4.513980 5.833162 37 H 6.606359 10.720667 7.257731 7.001121 10.078917 38 H 4.580092 12.516933 9.272553 8.892677 11.457935 39 H 2.671813 14.649807 11.612998 11.070133 13.162265 40 H 2.675404 13.315017 11.383903 10.304126 11.068457 41 H 4.599144 10.896209 8.953768 7.886403 8.947914 42 H 10.905785 4.580052 3.836957 4.518377 6.150452 43 H 10.711619 5.130937 2.772880 4.500485 7.253272 36 37 38 39 40 36 H 0.000000 37 H 5.546904 0.000000 38 H 6.615637 2.223448 0.000000 39 H 8.329317 4.671248 2.453891 0.000000 40 H 6.537281 6.331622 4.959599 4.303347 0.000000 41 H 4.105411 4.795795 4.299968 4.959028 2.481998 42 H 2.687258 7.101683 8.496650 10.406258 8.900080 43 H 3.322582 6.073782 7.688959 9.800224 9.057587 41 42 43 41 H 0.000000 42 H 6.537913 0.000000 43 H 6.687873 1.782894 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156090 0.0582940 0.0551800 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2354127530 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000200 -0.000121 0.000064 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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1775. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2497 2463. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1775. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2534 1385. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000359 0.000001446 -0.000000217 2 9 -0.000001320 -0.000000431 -0.000000042 3 9 -0.000002157 0.000000046 -0.000000701 4 8 0.000003957 0.000003675 -0.000000351 5 1 -0.000004223 -0.000000584 -0.000000586 6 7 -0.000001000 0.000001688 -0.000001188 7 7 0.000000903 0.000001003 0.000000987 8 7 -0.000001042 0.000000545 -0.000001884 9 7 -0.000000207 0.000000720 0.000002014 10 7 0.000001427 -0.000000702 -0.000000662 11 6 -0.000001768 -0.000001641 -0.000000297 12 6 0.000000349 0.000000936 0.000001324 13 6 -0.000000147 0.000001360 -0.000000630 14 6 -0.000002101 -0.000004776 0.000001181 15 6 -0.000001438 0.000001125 -0.000002115 16 6 -0.000000121 -0.000001104 0.000001213 17 6 0.000000355 0.000001989 0.000001678 18 6 -0.000000780 -0.000000727 0.000000612 19 6 -0.000002428 -0.000001472 -0.000000602 20 6 0.000002487 0.000000844 0.000000882 21 6 0.000000499 0.000001080 0.000001110 22 6 0.000000812 -0.000002469 -0.000001231 23 6 0.000000393 -0.000000822 0.000000121 24 6 0.000000893 0.000000812 -0.000001085 25 6 0.000000950 0.000000060 -0.000000270 26 6 0.000000533 0.000000596 0.000001059 27 6 0.000001314 0.000000079 -0.000001106 28 6 0.000001113 -0.000000233 -0.000000459 29 6 0.000000657 -0.000001361 0.000000557 30 6 0.000000317 -0.000000244 0.000000197 31 6 0.000000510 0.000000137 0.000001925 32 1 -0.000000875 0.000000580 -0.000000747 33 1 -0.000000163 -0.000000410 -0.000000740 34 1 -0.000000295 -0.000000686 -0.000000401 35 1 -0.000000784 0.000000286 0.000000080 36 1 -0.000000453 -0.000000043 0.000000418 37 1 0.000000690 -0.000000488 0.000000352 38 1 0.000001133 -0.000000887 -0.000000187 39 1 0.000001182 -0.000000564 0.000000607 40 1 0.000000440 0.000000149 0.000000380 41 1 0.000000366 -0.000000012 -0.000000063 42 1 -0.000000813 0.000000781 -0.000000328 43 1 0.000000474 -0.000000279 -0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004776 RMS 0.000001222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004208 RMS 0.000000593 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= 2.88D-10 DEPred=-7.90D-10 R=-3.64D-01 Trust test=-3.64D-01 RLast= 5.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00078 0.00336 0.00388 0.00701 0.01072 Eigenvalues --- 0.01253 0.01492 0.01530 0.01707 0.01786 Eigenvalues --- 0.01811 0.01861 0.02015 0.02038 0.02061 Eigenvalues --- 0.02064 0.02119 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02199 0.02204 0.02210 0.02220 Eigenvalues --- 0.02292 0.02307 0.02400 0.02474 0.02507 Eigenvalues --- 0.02532 0.03179 0.03671 0.04550 0.04849 Eigenvalues --- 0.05555 0.06232 0.06378 0.07221 0.07667 Eigenvalues --- 0.08019 0.08216 0.09484 0.12774 0.13099 Eigenvalues --- 0.15640 0.15781 0.15945 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16013 0.16030 0.16171 Eigenvalues --- 0.16390 0.16990 0.19201 0.21558 0.22059 Eigenvalues --- 0.22509 0.22977 0.23584 0.23687 0.23819 Eigenvalues --- 0.23881 0.24230 0.24391 0.24886 0.25021 Eigenvalues --- 0.25047 0.25062 0.25401 0.25847 0.26330 Eigenvalues --- 0.27265 0.28015 0.31562 0.33033 0.34166 Eigenvalues --- 0.34420 0.34729 0.34954 0.35177 0.35317 Eigenvalues --- 0.35361 0.35405 0.35455 0.35528 0.35650 Eigenvalues --- 0.35822 0.35878 0.36512 0.36922 0.39531 Eigenvalues --- 0.39831 0.41025 0.41426 0.41679 0.42357 Eigenvalues --- 0.43464 0.43841 0.44584 0.45394 0.45702 Eigenvalues --- 0.46382 0.46504 0.46653 0.47313 0.48748 Eigenvalues --- 0.49008 0.50753 0.51630 0.51918 0.52144 Eigenvalues --- 0.53713 0.54371 0.55299 0.56642 0.59766 Eigenvalues --- 0.60551 0.66115 1.26563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.33005826D-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: 0.41560 0.58440 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013553 RMS(Int)= 0.00000001 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 3.35592 -0.00000 0.00000 -0.00001 -0.00000 3.35591 R2 3.20252 0.00000 0.00001 -0.00001 -0.00000 3.20252 R3 2.53859 0.00000 -0.00000 0.00001 0.00000 2.53859 R4 2.57780 -0.00000 0.00001 -0.00001 -0.00001 2.57780 R5 1.82667 0.00000 -0.00000 0.00001 0.00001 1.82667 R6 2.66513 -0.00000 -0.00000 -0.00000 -0.00001 2.66512 R7 2.56917 -0.00000 -0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 -0.00000 0.00001 0.00000 2.49237 R9 2.55519 -0.00000 -0.00000 0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00001 -0.00000 2.54876 R12 2.72225 -0.00000 -0.00000 0.00001 0.00000 2.72225 R13 2.53063 0.00000 -0.00000 0.00001 0.00000 2.53063 R14 2.53886 -0.00000 -0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 -0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 -0.00000 0.00000 0.00000 2.04146 R18 2.92584 0.00000 -0.00000 0.00001 0.00001 2.92585 R19 2.05645 0.00000 -0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 -0.00000 0.00000 0.00000 2.06601 R21 2.96659 0.00000 0.00001 -0.00002 -0.00000 2.96659 R22 2.78949 0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 -0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 -0.00000 0.00000 0.00000 2.04734 R27 2.64322 -0.00000 0.00000 -0.00001 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 0.00000 -0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 -0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 -0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 -0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 -0.00000 0.00000 0.00000 2.04338 R35 2.78147 -0.00000 0.00000 -0.00001 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64960 -0.00000 0.00000 -0.00001 -0.00000 2.64959 R38 2.61901 -0.00000 -0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 -0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 0.00000 -0.00000 0.00000 0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 0.00000 -0.00000 0.00001 0.00000 2.70257 R44 2.61824 0.00000 -0.00000 0.00000 0.00000 2.61825 R45 2.04977 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 -0.00000 0.00000 0.00000 2.04888 A1 1.55378 0.00000 -0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00001 -0.00001 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 -0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 -0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 -0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00001 -0.00000 2.25817 A8 1.96013 -0.00000 -0.00000 0.00000 -0.00000 1.96012 A9 2.01235 0.00000 0.00000 -0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 -0.00000 0.00000 0.00000 2.12042 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21524 -0.00000 -0.00000 0.00000 -0.00000 2.21523 A14 2.14183 0.00000 0.00000 -0.00000 0.00000 2.14184 A15 1.96406 -0.00000 -0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00001 -0.00001 -0.00000 1.87638 A17 1.90974 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88146 0.00000 -0.00001 0.00001 0.00000 1.88146 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94716 -0.00000 -0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00001 -0.00000 0.00000 1.95642 A24 1.92992 -0.00000 0.00001 -0.00002 -0.00001 1.92991 A25 1.94760 -0.00000 0.00001 -0.00002 -0.00001 1.94759 A26 1.84790 0.00000 -0.00002 0.00004 0.00002 1.84793 A27 2.09228 -0.00000 -0.00001 0.00001 -0.00000 2.09228 A28 2.12067 0.00000 0.00001 -0.00000 0.00000 2.12067 A29 2.06863 0.00000 0.00000 -0.00000 0.00000 2.06863 A30 2.08260 -0.00000 -0.00000 0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 -0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 0.00000 2.06633 A33 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A34 2.09041 -0.00000 -0.00000 0.00000 -0.00000 2.09041 A35 2.12280 0.00000 0.00000 0.00000 0.00000 2.12280 A36 2.05071 -0.00000 0.00000 -0.00001 -0.00000 2.05071 A37 2.07688 0.00000 -0.00000 0.00001 0.00000 2.07688 A38 2.15321 -0.00000 -0.00000 0.00000 0.00000 2.15321 A39 2.12875 0.00000 -0.00001 0.00001 0.00001 2.12875 A40 2.06681 0.00000 0.00000 0.00000 0.00001 2.06682 A41 2.10769 -0.00000 -0.00000 0.00001 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00001 -0.00001 2.10776 A43 2.23261 -0.00000 -0.00000 0.00000 -0.00000 2.23261 A44 2.04299 0.00000 -0.00000 0.00001 0.00001 2.04300 A45 2.00751 -0.00000 0.00001 -0.00001 -0.00000 2.00751 A46 1.96465 0.00000 0.00000 -0.00000 0.00000 1.96465 A47 2.19017 0.00000 -0.00000 0.00000 0.00000 2.19017 A48 2.12721 -0.00000 -0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 -0.00000 0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 0.00000 2.10036 A51 2.23671 0.00000 -0.00000 0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00001 -0.00000 0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 -0.00001 0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 -0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 -0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 -0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 -0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 -0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 -0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 -0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 -0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 -0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 0.00000 -0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 0.00000 2.10070 A73 3.14045 0.00000 -0.00000 0.00001 0.00000 3.14046 A74 3.14139 0.00000 -0.00001 0.00001 0.00000 3.14139 D1 -0.00506 -0.00000 -0.00000 0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 -0.00002 0.00002 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13039 0.00000 -0.00001 -0.00001 -0.00002 3.13037 D5 -2.89657 0.00000 -0.00002 0.00002 0.00000 -2.89657 D6 -0.80279 -0.00000 -0.00001 -0.00001 -0.00001 -0.80281 D7 1.26628 0.00000 -0.00003 0.00004 0.00001 1.26629 D8 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D9 3.13735 -0.00000 -0.00000 -0.00001 -0.00001 3.13734 D10 -0.00510 0.00000 0.00001 0.00000 0.00001 -0.00508 D11 3.13597 -0.00000 0.00000 -0.00001 -0.00000 3.13597 D12 -0.00379 0.00000 0.00001 0.00001 0.00002 -0.00377 D13 -3.11156 0.00000 -0.00000 0.00002 0.00002 -3.11155 D14 0.00058 -0.00000 -0.00000 -0.00001 -0.00001 0.00057 D15 -3.13409 -0.00000 -0.00000 -0.00000 -0.00000 -3.13409 D16 0.00591 -0.00000 -0.00001 -0.00001 -0.00002 0.00589 D17 -3.13519 -0.00000 -0.00000 -0.00000 -0.00000 -3.13519 D18 3.10994 -0.00000 -0.00000 -0.00002 -0.00002 3.10993 D19 -0.03115 -0.00000 0.00001 -0.00001 -0.00000 -0.03116 D20 1.78747 0.00000 -0.00001 0.00003 0.00003 1.78750 D21 -0.32781 0.00000 -0.00001 0.00004 0.00003 -0.32778 D22 -2.40457 0.00000 -0.00002 0.00005 0.00003 -2.40454 D23 -1.31293 0.00000 -0.00002 0.00004 0.00002 -1.31291 D24 2.85497 0.00000 -0.00002 0.00005 0.00003 2.85500 D25 0.77821 0.00000 -0.00003 0.00005 0.00003 0.77824 D26 0.01059 0.00000 0.00001 -0.00000 0.00001 0.01060 D27 -3.08222 0.00000 0.00002 -0.00002 -0.00000 -3.08222 D28 -0.01212 -0.00000 -0.00001 -0.00000 -0.00001 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 -0.00000 -0.00001 0.00000 -0.00001 1.13664 D31 -0.96849 0.00000 -0.00001 0.00001 -0.00000 -0.96849 D32 -3.02046 -0.00000 0.00000 -0.00002 -0.00001 -3.02047 D33 -3.05564 -0.00000 -0.00000 -0.00001 -0.00001 -3.05566 D34 1.12240 0.00000 -0.00000 0.00000 -0.00000 1.12240 D35 -0.92957 -0.00000 0.00001 -0.00003 -0.00002 -0.92958 D36 -0.97080 -0.00000 -0.00000 -0.00000 -0.00001 -0.97081 D37 -3.07595 0.00000 -0.00001 0.00001 0.00000 -3.07594 D38 1.15527 0.00000 0.00001 -0.00002 -0.00001 1.15526 D39 -0.05405 0.00000 0.00002 -0.00004 -0.00002 -0.05407 D40 -3.13384 0.00000 0.00003 -0.00004 -0.00002 -3.13386 D41 1.98407 0.00000 0.00003 -0.00005 -0.00002 1.98404 D42 -1.09572 0.00000 0.00003 -0.00005 -0.00002 -1.09574 D43 -2.18686 -0.00000 0.00003 -0.00006 -0.00003 -2.18689 D44 1.01653 -0.00000 0.00003 -0.00006 -0.00003 1.01651 D45 0.10801 0.00000 -0.00002 0.00005 0.00003 0.10804 D46 -3.02067 0.00000 -0.00001 0.00003 0.00002 -3.02065 D47 -1.94752 -0.00000 -0.00003 0.00006 0.00003 -1.94748 D48 1.20699 -0.00000 -0.00002 0.00004 0.00002 1.20701 D49 2.23489 0.00000 -0.00003 0.00007 0.00004 2.23493 D50 -0.89379 0.00000 -0.00002 0.00005 0.00003 -0.89376 D51 -3.10561 -0.00000 0.00001 -0.00001 -0.00001 -3.10562 D52 -0.03629 -0.00000 -0.00001 0.00001 -0.00000 -0.03630 D53 -0.02399 -0.00000 0.00000 -0.00001 -0.00001 -0.02399 D54 3.04533 -0.00000 -0.00002 0.00001 -0.00000 3.04533 D55 0.06259 -0.00000 -0.00003 0.00002 -0.00001 0.06258 D56 -3.12475 0.00000 -0.00002 0.00002 0.00001 -3.12474 D57 -3.01801 -0.00000 -0.00002 0.00001 -0.00001 -3.01802 D58 0.07783 0.00000 -0.00001 0.00002 0.00001 0.07784 D59 -3.13965 -0.00000 0.00001 -0.00001 -0.00000 -3.13965 D60 -0.06373 -0.00000 -0.00000 0.00000 0.00000 -0.06373 D61 0.07149 0.00000 0.00003 -0.00004 -0.00001 0.07148 D62 -3.13578 0.00000 0.00002 -0.00002 -0.00000 -3.13578 D63 -3.11165 -0.00000 -0.00001 0.00001 0.00000 -3.11165 D64 0.10159 -0.00000 -0.00001 0.00001 -0.00001 0.10158 D65 0.09644 -0.00000 0.00000 -0.00001 -0.00001 0.09643 D66 -2.97350 -0.00000 -0.00000 -0.00001 -0.00001 -2.97352 D67 -0.04192 0.00000 -0.00001 0.00002 0.00001 -0.04191 D68 3.02463 0.00000 -0.00000 0.00002 0.00002 3.02465 D69 3.05004 0.00000 0.00002 -0.00002 0.00001 3.05004 D70 -0.04474 -0.00000 0.00001 -0.00002 -0.00001 -0.04475 D71 0.07890 -0.00000 0.00004 -0.00007 -0.00003 0.07887 D72 -3.11802 -0.00000 0.00002 -0.00005 -0.00003 -3.11805 D73 -3.07538 0.00000 0.00003 -0.00005 -0.00002 -3.07541 D74 0.01088 0.00000 0.00001 -0.00003 -0.00001 0.01086 D75 0.00814 0.00000 0.00000 0.00000 0.00001 0.00814 D76 3.13784 0.00000 -0.00001 0.00000 -0.00001 3.13783 D77 -3.12295 0.00000 0.00002 0.00001 0.00003 -3.12292 D78 0.00675 -0.00000 0.00001 0.00000 0.00001 0.00676 D79 -3.06320 0.00000 0.00014 0.00006 0.00020 -3.06300 D80 0.07779 0.00000 0.00014 0.00006 0.00020 0.07799 D81 0.09087 0.00000 0.00015 0.00007 0.00021 0.09108 D82 -3.05133 0.00000 0.00015 0.00006 0.00021 -3.05111 D83 -3.13874 0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01007 0.00000 0.00002 0.00000 0.00002 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00001 0.00347 D86 -3.13092 -0.00000 0.00002 0.00001 0.00002 -3.13090 D87 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 0.00000 -0.00000 -0.00000 -0.00001 -0.00315 D90 3.13939 0.00000 -0.00000 -0.00000 -0.00001 3.13938 D91 -0.00129 0.00000 -0.00000 0.00000 -0.00000 -0.00130 D92 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13323 0.00000 -0.00001 -0.00000 -0.00002 3.13322 D94 -0.00583 0.00000 -0.00001 -0.00000 -0.00001 -0.00584 D95 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13785 -0.00000 -0.00001 -0.00000 -0.00001 3.13784 D98 -0.00253 -0.00000 -0.00000 -0.00000 -0.00001 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00068 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000824 0.000006 NO RMS Displacement 0.000136 0.000004 NO Predicted change in Energy=-2.687748D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184805 5.343188 7.723516 2 9 0 -0.332814 7.422901 1.451210 3 9 0 2.956518 10.172024 4.812072 4 8 0 2.719901 5.928277 5.038320 5 1 0 1.770033 5.751507 5.008558 6 7 0 5.165584 6.084151 1.616191 7 7 0 4.921275 8.146203 2.518947 8 7 0 4.750173 7.190498 3.460037 9 7 0 1.883266 7.714277 8.752752 10 7 0 -0.100739 9.169684 15.948693 11 6 0 5.167437 7.431701 1.436001 12 6 0 4.895215 5.971144 2.902133 13 6 0 4.418478 7.541066 4.817339 14 6 0 2.919785 7.320823 5.137685 15 6 0 2.017171 8.107188 4.122127 16 6 0 1.204375 7.406649 3.225067 17 6 0 0.443644 8.112423 2.303443 18 6 0 0.410579 9.510746 2.296993 19 6 0 1.250644 10.169642 3.163501 20 6 0 2.056210 9.500050 4.038317 21 6 0 2.568466 7.838159 6.474813 22 6 0 2.205187 7.114605 7.599457 23 6 0 1.744222 5.491291 9.353229 24 6 0 1.633765 6.831454 9.734274 25 6 0 1.264320 7.310651 11.076038 26 6 0 1.086658 6.428563 12.150754 27 6 0 0.735395 6.902417 13.404887 28 6 0 0.556587 8.278246 13.604533 29 6 0 0.734804 9.169357 12.536993 30 6 0 1.085609 8.685206 11.287117 31 6 0 0.194097 8.770666 14.897369 32 1 0 5.361643 7.901387 0.481362 33 1 0 4.795089 5.055274 3.466218 34 1 0 1.195783 6.324256 3.179059 35 1 0 -0.316413 10.018613 1.665254 36 1 0 2.580978 8.914993 6.606237 37 1 0 1.577268 4.609407 9.956254 38 1 0 1.227875 5.360891 12.019518 39 1 0 0.600496 6.214933 14.232801 40 1 0 0.596636 10.233711 12.693907 41 1 0 1.225495 9.366177 10.455102 42 1 0 4.677881 8.588569 4.957648 43 1 0 5.001621 6.923029 5.505272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071452 0.000000 3 F 5.691195 5.447273 0.000000 4 O 2.799809 4.941693 4.256355 0.000000 5 H 2.776645 4.457606 4.581192 0.966634 0.000000 6 N 6.836190 5.661436 5.639533 4.209113 4.811296 7 N 6.514039 5.410054 3.636295 4.014036 4.675795 8 N 5.307628 5.470481 3.732920 2.864644 3.653744 9 N 2.602368 7.635996 4.766691 4.205563 4.228981 10 N 9.355177 14.604182 11.592059 11.725995 11.613367 11 C 7.265729 5.500279 4.878051 4.607322 5.208509 12 C 5.566541 5.616500 5.005378 3.049119 3.775186 13 C 4.273854 5.824051 3.009866 2.352676 3.202085 14 C 3.337328 4.917309 2.869968 1.410323 1.949707 15 C 4.542885 3.622773 2.371063 2.465946 2.529046 16 C 5.045311 2.347293 3.638116 2.787524 2.498060 17 C 6.330679 1.343365 4.104840 4.175092 3.827647 18 C 7.068491 2.372147 3.639329 5.067733 4.830381 19 C 6.705301 3.603314 2.372299 4.864447 4.816007 20 C 5.556683 4.088412 1.364112 3.768030 3.882633 21 C 2.816262 5.816052 2.891750 2.394596 2.672362 22 C 1.775873 6.658637 4.204975 2.869098 2.959756 23 C 1.694702 8.395660 6.633327 4.445373 4.352534 24 C 2.561587 8.533839 6.094026 4.903814 4.849458 25 C 3.994697 9.757088 7.091421 6.362680 6.284981 26 C 4.688753 10.838998 8.447847 7.314676 7.206690 27 C 6.067122 12.012593 9.458339 8.653707 8.537764 28 C 6.771412 12.215806 9.308782 9.142334 9.041440 29 C 6.317565 11.273176 8.100355 8.406860 8.332511 30 C 5.007652 10.017506 6.901966 7.022751 6.963860 31 C 8.196017 13.523805 10.550259 10.566915 10.458847 32 H 8.311767 5.796240 5.449355 5.624752 6.165805 33 H 5.002106 5.996775 5.601142 2.745915 3.466196 34 H 4.753183 2.555209 4.535663 2.436512 2.001218 35 H 8.050977 2.604574 4.542915 6.109634 5.808540 36 H 3.763384 6.106622 2.222652 3.376111 3.635637 37 H 2.427480 9.159691 7.701146 5.218343 5.081461 38 H 4.401326 10.880110 8.836429 7.161368 7.042733 39 H 6.755795 12.872425 10.486159 9.439943 9.309632 40 H 7.151524 11.625953 8.227768 9.036206 8.973941 41 H 4.956438 9.342094 5.957316 6.587406 6.559513 42 H 4.939428 6.225830 2.343419 3.304141 4.062892 43 H 3.918030 6.718742 3.901145 2.532552 3.473089 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022558 6.948121 6.042047 0.000000 10 N 15.578039 14.374500 13.543082 7.605002 0.000000 11 C 1.359545 1.320560 2.080627 8.024990 15.536811 12 C 1.318908 2.208709 1.348747 6.807356 14.331886 13 C 3.595569 2.429322 1.440552 4.684525 12.123645 14 C 4.355903 3.397794 2.486324 3.781255 11.376281 15 C 4.503876 3.317458 2.957699 4.649193 12.061596 16 C 4.475339 3.854982 3.560142 5.577709 12.911324 17 C 5.184874 4.482942 4.553444 6.620017 13.696971 18 C 5.900433 4.717798 5.056510 6.860972 13.665529 19 C 5.866188 4.240671 4.605425 6.137489 12.895244 20 C 5.215676 3.514255 3.595258 5.044283 12.108618 21 C 5.781676 4.612969 3.777325 2.381985 9.932372 22 C 6.754648 5.852599 4.859785 1.339152 8.902269 23 C 8.480505 7.990597 6.830283 2.306853 7.773970 24 C 8.884564 8.037240 7.014767 1.343508 6.862568 25 C 10.305963 9.343194 8.376699 2.437963 5.390934 26 C 11.301915 10.508392 9.462054 3.719417 4.831976 27 C 12.620202 11.729121 10.728536 4.859947 3.508642 28 C 13.029860 11.914619 11.030873 5.061414 2.592649 29 C 12.182538 10.905715 10.120781 4.213870 3.512525 30 C 10.813811 9.585597 8.770768 2.828775 4.834504 31 C 14.433390 13.265048 12.412386 6.459532 1.162509 32 H 2.151423 2.098955 3.122781 8.974966 16.452494 33 H 2.149059 3.235288 2.135705 6.595184 14.025323 34 H 4.273117 4.199349 3.669198 5.785400 13.146901 35 H 6.747940 5.627441 6.073696 7.770534 14.310270 36 H 6.292409 4.772207 4.192596 2.556570 9.723064 37 H 9.198236 8.888468 7.676601 3.343991 7.714996 38 H 11.147102 10.566931 9.434976 4.079182 5.631211 39 H 13.417749 12.633816 11.585508 5.824471 3.488062 40 H 12.681086 11.251223 10.572482 4.851357 3.494584 41 H 10.218725 8.839100 8.129445 2.461591 5.654825 42 H 4.204200 2.490420 2.050041 4.793441 11.998999 43 H 3.981903 3.228118 2.077920 4.571251 11.838352 11 12 13 14 15 11 C 0.000000 12 C 2.087313 0.000000 13 C 3.465017 2.521894 0.000000 14 C 4.332054 3.274393 1.548292 0.000000 15 C 4.194726 3.786055 2.563219 1.569854 0.000000 16 C 4.348245 3.973319 3.589409 2.570624 1.398610 17 C 4.850779 4.975942 4.737661 3.845885 2.404917 18 C 5.262264 5.745166 5.127868 4.377374 2.807530 19 C 5.081520 5.565843 4.436188 3.846974 2.400051 20 C 4.553004 4.669480 3.166197 2.589093 1.395927 21 C 5.684143 4.654412 2.501605 1.476135 2.431344 22 C 6.845704 5.532505 3.580601 2.571673 3.621104 23 C 8.841159 7.195530 5.650444 4.743411 5.855070 24 C 9.039273 7.619405 5.695123 4.798121 5.768075 25 C 10.400927 9.043804 7.012354 6.164796 7.039754 26 C 11.509343 10.012559 8.131277 7.303398 8.254847 27 C 12.774089 11.334867 9.365840 8.561148 9.447966 28 C 13.040311 11.776577 9.626651 8.842447 9.595758 29 C 12.078894 10.971240 8.707114 7.933535 8.578032 30 C 10.736716 9.601416 7.367164 6.560584 7.248379 31 C 14.413027 13.184215 10.998378 10.236349 10.948499 32 H 1.081507 3.131059 4.451976 5.289713 4.948032 33 H 3.147670 1.080294 2.854212 3.382791 4.178663 34 H 4.476463 3.726550 3.814493 2.793125 2.177821 35 H 6.067724 6.713639 6.204279 5.459746 3.890422 36 H 5.968354 5.267098 2.909336 2.193812 2.672307 37 H 9.666921 7.913515 6.563197 5.689705 6.816526 38 H 11.481256 9.846243 8.173402 7.352790 8.398448 39 H 13.641684 12.119739 10.246294 9.451097 10.383319 40 H 12.469319 11.511998 9.159538 8.424870 8.945135 41 H 10.031215 9.057618 6.731311 5.943822 6.505257 42 H 3.738984 3.335160 1.088228 2.174970 2.830053 43 H 4.104291 2.773759 1.093287 2.151139 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387883 0.000000 18 C 2.432829 1.398729 0.000000 19 C 2.764067 2.371308 1.375023 0.000000 20 C 2.401942 2.745117 2.395918 1.364769 0.000000 21 C 3.550746 4.689395 4.990812 4.258787 2.993460 22 C 4.496911 5.669783 6.089190 5.470111 4.288853 23 C 6.443167 7.632911 8.229525 7.774531 6.664516 24 C 6.548664 7.633775 7.999246 7.380064 6.304267 25 C 7.851787 8.847303 9.090705 8.413220 7.412832 26 C 8.979889 10.010914 10.346668 9.736185 8.728442 27 C 10.203085 11.171002 11.414648 10.762260 9.809428 28 C 10.436121 11.302870 11.375448 10.633637 9.759823 29 C 9.488920 10.292105 10.250817 9.440816 8.607145 30 C 8.163668 9.024777 9.053149 8.259778 7.358746 31 C 11.795077 12.613585 12.623947 11.864109 11.041669 32 H 5.005553 5.248927 5.513582 5.407325 5.112098 33 H 4.298877 5.443646 6.359422 6.229887 5.252123 34 H 1.083404 2.128370 3.398279 3.845809 3.400636 35 H 3.401201 2.149077 1.088826 2.173297 3.395538 36 H 3.949993 4.870970 4.861598 3.898252 2.685495 37 H 7.298801 8.492452 9.167800 8.784327 7.692188 38 H 9.029289 10.128577 10.602677 10.077384 9.028751 39 H 11.088511 12.080341 12.383939 11.772503 10.809190 40 H 9.900534 10.605896 10.423681 9.553035 8.808397 41 H 7.490902 8.284488 8.199983 7.335778 6.471718 42 H 4.057587 5.019988 5.112666 4.179080 2.923889 43 H 4.455592 5.695746 6.169845 5.485820 4.179526 21 22 23 24 25 21 C 0.000000 22 C 1.385758 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537118 2.228035 1.397652 0.000000 25 C 4.811479 3.606976 2.551165 1.471887 0.000000 26 C 6.033160 4.736673 3.022750 2.510184 1.401662 27 C 7.229224 5.992356 4.407373 3.779617 2.422799 28 C 7.421201 6.335051 5.220266 4.269944 2.798287 29 C 6.471818 5.546466 4.968243 3.758877 2.422719 30 C 5.106332 4.161620 3.791410 2.479556 1.402104 31 C 8.800377 7.748970 6.625305 5.700065 4.228427 32 H 6.612662 7.826207 9.879490 10.032857 11.374717 33 H 4.664112 5.294535 6.644908 7.241361 8.686910 34 H 3.877907 4.602551 6.254199 6.589380 7.958640 35 H 6.017373 7.071528 9.156846 8.892147 9.919407 36 H 1.084896 2.090239 4.468541 3.875947 4.928146 37 H 4.850541 3.496398 1.081311 2.233822 2.940845 38 H 6.219147 4.854647 2.718955 2.747661 2.166344 39 H 8.166648 6.883727 5.063792 4.656661 3.406818 40 H 6.950102 6.186249 5.913343 4.627140 3.406991 41 H 4.470023 3.766175 4.061765 2.666664 2.147616 42 H 2.704540 3.907165 6.125408 5.930451 7.121809 43 H 2.774475 3.498907 5.240925 5.406967 6.719457 26 27 28 29 30 26 C 0.000000 27 C 1.385919 0.000000 28 C 2.411591 1.401690 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416259 2.790329 2.411617 1.385516 0.000000 31 C 3.718333 2.451705 1.430141 2.454118 3.719679 32 H 12.514768 13.762907 13.980279 12.975116 11.647454 33 H 9.542513 10.893585 11.451544 10.755954 9.386326 34 H 8.972966 10.252502 10.626248 9.791733 8.445522 35 H 11.171517 12.191635 12.096999 10.955410 9.814474 36 H 6.257556 7.326547 7.312985 6.216665 4.919307 37 H 2.892380 4.226076 5.273719 5.306892 4.315677 38 H 1.084937 2.130278 3.387308 3.874960 3.407011 39 H 2.148699 1.084562 2.157292 3.409168 3.874872 40 H 3.874827 3.409144 2.157472 1.084694 2.148492 41 H 3.394714 3.874473 3.398521 2.147972 1.084222 42 H 8.324860 9.473233 9.583839 8.563389 7.278457 43 H 7.728769 8.978030 9.337717 8.526242 7.202094 31 32 33 34 35 31 C 0.000000 32 H 15.338854 0.000000 33 H 12.870294 4.163017 0.000000 34 H 12.012788 5.207620 3.827242 0.000000 35 H 13.300634 6.174509 7.348855 4.269264 0.000000 36 H 8.629073 6.802469 5.446047 4.514004 5.833195 37 H 6.606350 10.720644 7.257667 7.001187 10.079000 38 H 4.580097 12.516837 9.272398 8.892853 11.458185 39 H 2.671813 14.649735 11.612869 11.070300 13.162520 40 H 2.675402 13.315078 11.383913 10.304133 11.068475 41 H 4.599146 10.896276 8.953791 7.886379 8.947882 42 H 10.905757 4.580053 3.836962 4.518352 6.150436 43 H 10.711560 5.130933 2.772887 4.500467 7.253266 36 37 38 39 40 36 H 0.000000 37 H 5.546902 0.000000 38 H 6.615599 2.223480 0.000000 39 H 8.329293 4.671258 2.453897 0.000000 40 H 6.537306 6.331602 4.959600 4.303346 0.000000 41 H 4.105444 4.795775 4.299967 4.959029 2.482001 42 H 2.687266 7.101662 8.496497 10.406137 8.900155 43 H 3.322582 6.073737 7.688748 9.800054 9.057648 41 42 43 41 H 0.000000 42 H 6.538015 0.000000 43 H 6.687968 1.782897 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156121 0.0582938 0.0551797 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350254382 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000172 0.000101 -0.000058 Rot= 1.000000 -0.000002 0.000001 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1957 1840. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000635 0.000000353 -0.000000524 2 9 -0.000000957 -0.000000165 0.000000533 3 9 -0.000000674 0.000000706 -0.000000086 4 8 0.000000734 0.000001190 0.000000107 5 1 -0.000001124 -0.000000282 -0.000000347 6 7 0.000000053 0.000001099 -0.000000113 7 7 -0.000001221 0.000000656 0.000000179 8 7 0.000000202 0.000000933 -0.000000211 9 7 -0.000000098 0.000000278 0.000001214 10 7 0.000001164 -0.000000583 0.000000018 11 6 -0.000000837 -0.000000841 -0.000000698 12 6 -0.000001675 0.000000092 -0.000000532 13 6 0.000000787 0.000001045 -0.000000716 14 6 -0.000000298 -0.000002812 0.000000079 15 6 -0.000001272 0.000001493 -0.000001529 16 6 -0.000000277 -0.000001094 0.000001090 17 6 -0.000000602 0.000000358 0.000000555 18 6 -0.000000976 -0.000000152 0.000000225 19 6 -0.000001054 -0.000000119 -0.000000112 20 6 -0.000000420 -0.000000318 0.000000221 21 6 -0.000000023 0.000001311 0.000001494 22 6 0.000000227 -0.000001242 -0.000001238 23 6 0.000000300 -0.000000585 0.000000945 24 6 0.000001026 0.000000350 -0.000001372 25 6 0.000000736 -0.000000574 0.000000154 26 6 0.000000572 0.000000037 0.000001168 27 6 0.000001321 -0.000001131 -0.000000882 28 6 0.000000745 0.000000131 0.000000437 29 6 0.000000884 -0.000000643 -0.000000404 30 6 0.000000241 0.000000809 0.000000696 31 6 0.000001041 -0.000000133 0.000000639 32 1 -0.000000944 0.000000553 -0.000000348 33 1 -0.000000103 0.000000229 -0.000000875 34 1 -0.000000141 -0.000000244 -0.000000368 35 1 -0.000000762 0.000000060 0.000000237 36 1 -0.000000137 -0.000000279 0.000000062 37 1 0.000000750 -0.000000001 0.000000111 38 1 0.000000985 -0.000000304 0.000000046 39 1 0.000001208 -0.000000423 0.000000284 40 1 0.000000518 -0.000000084 0.000000270 41 1 0.000000318 -0.000000208 0.000000297 42 1 -0.000000813 0.000000266 -0.000000164 43 1 -0.000000041 0.000000267 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002812 RMS 0.000000746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001378 RMS 0.000000315 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= -2.91D-10 DEPred=-2.69D-10 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00094 0.00335 0.00382 0.00664 0.01071 Eigenvalues --- 0.01246 0.01499 0.01530 0.01698 0.01786 Eigenvalues --- 0.01811 0.01864 0.02014 0.02020 0.02062 Eigenvalues --- 0.02064 0.02127 0.02130 0.02133 0.02169 Eigenvalues --- 0.02172 0.02199 0.02206 0.02206 0.02230 Eigenvalues --- 0.02296 0.02313 0.02376 0.02479 0.02508 Eigenvalues --- 0.02547 0.03358 0.04207 0.04588 0.04876 Eigenvalues --- 0.05530 0.06232 0.06390 0.07167 0.07498 Eigenvalues --- 0.07854 0.08223 0.09561 0.12672 0.12853 Eigenvalues --- 0.15586 0.15686 0.15907 0.15963 0.15984 Eigenvalues --- 0.15996 0.16003 0.16006 0.16018 0.16160 Eigenvalues --- 0.16386 0.16529 0.19098 0.21028 0.22043 Eigenvalues --- 0.22586 0.22954 0.23405 0.23596 0.23805 Eigenvalues --- 0.23878 0.24263 0.24349 0.24891 0.25031 Eigenvalues --- 0.25053 0.25069 0.25611 0.25847 0.26031 Eigenvalues --- 0.27504 0.28098 0.31619 0.33170 0.34169 Eigenvalues --- 0.34465 0.34709 0.34950 0.35198 0.35312 Eigenvalues --- 0.35354 0.35370 0.35459 0.35528 0.35664 Eigenvalues --- 0.35831 0.35890 0.36481 0.37286 0.39471 Eigenvalues --- 0.40173 0.40757 0.41064 0.41693 0.42362 Eigenvalues --- 0.43377 0.43644 0.44559 0.45400 0.46022 Eigenvalues --- 0.46341 0.46539 0.46668 0.47322 0.48766 Eigenvalues --- 0.49393 0.50867 0.51579 0.52141 0.52715 Eigenvalues --- 0.53832 0.54529 0.55286 0.56489 0.56887 Eigenvalues --- 0.60339 0.66106 1.26361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-7.17134797D-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: 0.78007 0.21993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 -0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82667 0.00000 -0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 -0.00000 0.00000 0.00000 2.49238 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 -0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 -0.00000 0.00000 -0.00000 2.72225 R13 2.53063 0.00000 -0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 -0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 -0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 -0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 -0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 -0.00000 0.00000 0.00000 2.06601 R21 2.96659 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 -0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 -0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 0.00000 -0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 -0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 -0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 -0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 -0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 -0.00000 0.00000 2.64959 R38 2.61901 -0.00000 -0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 -0.00000 0.00000 0.00000 2.05024 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 -0.00000 0.00000 0.00000 2.04953 R42 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 0.00000 -0.00000 0.00000 0.00000 2.70257 R44 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R45 2.04978 0.00000 -0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 -0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 -0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 -0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 -0.00000 0.00000 0.00000 2.10936 A7 2.25817 0.00000 0.00000 -0.00000 -0.00000 2.25817 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 0.00000 -0.00000 0.00000 0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 0.00000 2.15040 A11 2.12042 -0.00000 -0.00000 0.00000 -0.00000 2.12042 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 -0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 -0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 -0.00000 0.00000 1.87638 A17 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88146 0.00000 -0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 -0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 -0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 -0.00000 0.00000 0.00000 1.95642 A24 1.92991 -0.00000 0.00000 -0.00001 -0.00001 1.92990 A25 1.94759 -0.00000 0.00000 -0.00001 -0.00000 1.94758 A26 1.84793 0.00000 -0.00000 0.00001 0.00001 1.84794 A27 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 -0.00000 0.00000 0.00000 2.12067 A29 2.06863 0.00000 -0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 -0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 -0.00000 -0.00000 -0.00000 2.06633 A33 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12280 0.00000 -0.00000 0.00000 0.00000 2.12280 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07688 0.00000 -0.00000 0.00000 0.00000 2.07689 A38 2.15321 -0.00000 -0.00000 -0.00000 -0.00000 2.15321 A39 2.12875 0.00000 -0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 -0.00000 0.00000 -0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 -0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96465 0.00000 -0.00000 0.00000 0.00000 1.96466 A47 2.19017 0.00000 -0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 -0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00008 0.00000 -0.00000 0.00000 0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 0.00000 2.12456 A56 2.08105 0.00000 -0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 -0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 -0.00000 0.00000 -0.00000 2.07021 A61 2.09072 0.00000 -0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 -0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 0.00000 -0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 -0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 -0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 -0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 0.00000 -0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 -0.00000 0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 -0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 -0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13037 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89657 0.00000 -0.00000 0.00001 0.00001 -2.89656 D6 -0.80281 -0.00000 0.00000 -0.00000 0.00000 -0.80281 D7 1.26629 0.00000 -0.00000 0.00001 0.00001 1.26630 D8 0.00281 0.00000 0.00000 0.00001 0.00001 0.00282 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00508 -0.00000 -0.00000 -0.00001 -0.00001 -0.00510 D11 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 -0.00000 -0.00000 -0.00001 -0.00001 -0.00378 D13 -3.11155 -0.00000 -0.00000 0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00001 -3.13409 D16 0.00589 0.00000 0.00000 0.00001 0.00001 0.00591 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00001 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00001 -0.00001 -0.03116 D20 1.78750 -0.00000 -0.00001 0.00001 0.00001 1.78751 D21 -0.32778 0.00000 -0.00001 0.00002 0.00001 -0.32777 D22 -2.40454 -0.00000 -0.00001 0.00002 0.00001 -2.40453 D23 -1.31291 0.00000 -0.00001 0.00002 0.00002 -1.31289 D24 2.85500 0.00000 -0.00001 0.00003 0.00002 2.85502 D25 0.77824 0.00000 -0.00001 0.00003 0.00002 0.77826 D26 0.01060 -0.00000 -0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 0.00000 -0.01213 D29 3.14065 0.00000 -0.00000 -0.00000 -0.00000 3.14065 D30 1.13664 -0.00000 0.00000 0.00002 0.00002 1.13666 D31 -0.96849 0.00000 0.00000 0.00002 0.00002 -0.96847 D32 -3.02047 -0.00000 0.00000 0.00002 0.00002 -3.02045 D33 -3.05566 -0.00000 0.00000 0.00002 0.00002 -3.05564 D34 1.12240 0.00000 0.00000 0.00002 0.00002 1.12242 D35 -0.92958 -0.00000 0.00000 0.00002 0.00002 -0.92956 D36 -0.97081 -0.00000 0.00000 0.00002 0.00002 -0.97079 D37 -3.07594 0.00000 -0.00000 0.00003 0.00002 -3.07592 D38 1.15526 0.00000 0.00000 0.00002 0.00002 1.15528 D39 -0.05407 0.00000 0.00000 -0.00001 -0.00001 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00001 -0.00001 -3.13386 D41 1.98404 0.00000 0.00001 -0.00001 -0.00001 1.98404 D42 -1.09574 0.00000 0.00000 -0.00001 -0.00001 -1.09575 D43 -2.18689 -0.00000 0.00001 -0.00002 -0.00001 -2.18690 D44 1.01651 -0.00000 0.00001 -0.00002 -0.00001 1.01649 D45 0.10804 0.00000 -0.00001 0.00001 0.00001 0.10805 D46 -3.02065 0.00000 -0.00000 0.00001 0.00000 -3.02064 D47 -1.94748 -0.00000 -0.00001 0.00001 0.00000 -1.94748 D48 1.20701 -0.00000 -0.00001 0.00001 0.00000 1.20701 D49 2.23493 0.00000 -0.00001 0.00002 0.00001 2.23494 D50 -0.89376 0.00000 -0.00001 0.00001 0.00001 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03630 -0.00000 0.00000 -0.00001 -0.00001 -0.03630 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02400 D54 3.04533 -0.00000 0.00000 -0.00001 -0.00001 3.04532 D55 0.06258 -0.00000 0.00000 -0.00001 -0.00001 0.06257 D56 -3.12474 -0.00000 -0.00000 0.00000 -0.00000 -3.12474 D57 -3.01802 -0.00000 0.00000 -0.00001 -0.00001 -3.01803 D58 0.07784 -0.00000 -0.00000 0.00000 -0.00000 0.07784 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06373 0.00000 -0.00000 0.00001 0.00000 -0.06373 D61 0.07148 0.00000 0.00000 0.00000 0.00001 0.07149 D62 -3.13578 0.00000 0.00000 0.00001 0.00001 -3.13577 D63 -3.11165 -0.00000 -0.00000 -0.00000 -0.00000 -3.11166 D64 0.10158 -0.00000 0.00000 -0.00001 -0.00001 0.10158 D65 0.09643 -0.00000 0.00000 -0.00001 -0.00001 0.09642 D66 -2.97352 -0.00000 0.00000 -0.00001 -0.00001 -2.97353 D67 -0.04191 0.00000 -0.00000 0.00001 0.00001 -0.04190 D68 3.02465 0.00000 -0.00000 0.00001 0.00001 3.02466 D69 3.05004 0.00000 -0.00000 0.00001 0.00000 3.05005 D70 -0.04475 0.00000 0.00000 -0.00000 -0.00000 -0.04475 D71 0.07887 0.00000 0.00001 -0.00001 -0.00001 0.07886 D72 -3.11805 -0.00000 0.00001 -0.00001 -0.00001 -3.11806 D73 -3.07541 0.00000 0.00000 -0.00001 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 -0.00001 -0.00000 0.01086 D75 0.00814 0.00000 -0.00000 0.00000 0.00000 0.00815 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 0.00000 -0.00001 -0.00000 -0.00001 -3.12293 D78 0.00676 -0.00000 -0.00000 -0.00000 -0.00000 0.00676 D79 -3.06300 -0.00000 -0.00004 -0.00001 -0.00006 -3.06305 D80 0.07799 -0.00000 -0.00004 -0.00001 -0.00005 0.07793 D81 0.09108 -0.00000 -0.00005 -0.00001 -0.00006 0.09103 D82 -3.05111 -0.00000 -0.00005 -0.00001 -0.00006 -3.05117 D83 -3.13873 0.00000 -0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 -0.00000 -0.00000 -0.00001 0.01008 D85 0.00347 -0.00000 -0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 -0.00001 -0.00000 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 -0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 -0.00000 0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00001 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 -0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 0.00000 -0.00043 D103 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-7.490790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184802 5.343182 7.723526 2 9 0 -0.332777 7.422850 1.451173 3 9 0 2.956477 10.172020 4.812075 4 8 0 2.719893 5.928268 5.038329 5 1 0 1.770025 5.751495 5.008554 6 7 0 5.165575 6.084211 1.616177 7 7 0 4.921275 8.146246 2.518974 8 7 0 4.750164 7.190523 3.460044 9 7 0 1.883260 7.714272 8.752759 10 7 0 -0.100710 9.169700 15.948704 11 6 0 5.167438 7.431764 1.436015 12 6 0 4.895191 5.971179 2.902114 13 6 0 4.418467 7.541065 4.817352 14 6 0 2.919773 7.320813 5.137691 15 6 0 2.017166 8.107171 4.122119 16 6 0 1.204390 7.406619 3.225050 17 6 0 0.443663 8.112383 2.303414 18 6 0 0.410587 9.510705 2.296955 19 6 0 1.250632 10.169612 3.163474 20 6 0 2.056193 9.500032 4.038306 21 6 0 2.568450 7.838151 6.474818 22 6 0 2.205179 7.114598 7.599464 23 6 0 1.744221 5.491287 9.353241 24 6 0 1.633763 6.831451 9.734282 25 6 0 1.264323 7.310651 11.076047 26 6 0 1.086600 6.428561 12.150750 27 6 0 0.735344 6.902418 13.404883 28 6 0 0.556603 8.278253 13.604542 29 6 0 0.734879 9.169367 12.537015 30 6 0 1.085676 8.685214 11.287139 31 6 0 0.194120 8.770678 14.897380 32 1 0 5.361656 7.901469 0.481387 33 1 0 4.795053 5.055297 3.466177 34 1 0 1.195812 6.324226 3.179041 35 1 0 -0.316395 10.018565 1.665198 36 1 0 2.580955 8.914986 6.606240 37 1 0 1.577274 4.609403 9.956269 38 1 0 1.227759 5.360882 12.019503 39 1 0 0.600397 6.214930 14.232787 40 1 0 0.596763 10.233727 12.693940 41 1 0 1.225607 9.366186 10.455133 42 1 0 4.677864 8.588568 4.957680 43 1 0 5.001612 6.923018 5.505274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071467 0.000000 3 F 5.691195 5.447274 0.000000 4 O 2.799810 4.941686 4.256359 0.000000 5 H 2.776659 4.457597 4.581191 0.966636 0.000000 6 N 6.836216 5.661365 5.639509 4.209133 4.811308 7 N 6.514048 5.410043 3.636276 4.014057 4.675812 8 N 5.307639 5.470451 3.732911 2.864659 3.653754 9 N 2.602367 7.636027 4.766687 4.205563 4.228994 10 N 9.355178 14.604238 11.592046 11.725996 11.613383 11 C 7.265748 5.500243 4.878026 4.607346 5.208527 12 C 5.566561 5.616425 5.005360 3.049127 3.775184 13 C 4.273851 5.824042 3.009878 2.352679 3.202088 14 C 3.337327 4.917307 2.869975 1.410321 1.949706 15 C 4.542893 3.622772 2.371065 2.465944 2.529042 16 C 5.045322 2.347293 3.638118 2.787517 2.498052 17 C 6.330692 1.343365 4.104840 4.175085 3.827638 18 C 7.068505 2.372146 3.639329 5.067728 4.830372 19 C 6.705309 3.603312 2.372298 4.864442 4.815999 20 C 5.556689 4.088413 1.364111 3.768029 3.882628 21 C 2.816262 5.816065 2.891751 2.394596 2.672368 22 C 1.775872 6.658658 4.204975 2.869098 2.959767 23 C 1.694702 8.395686 6.633326 4.445375 4.352548 24 C 2.561587 8.533870 6.094021 4.903815 4.849472 25 C 3.994697 9.757126 7.091414 6.362681 6.284995 26 C 4.688753 10.839013 8.447845 7.314676 7.206695 27 C 6.067121 12.012615 9.458334 8.653707 8.537771 28 C 6.771412 12.215855 9.308771 9.142334 9.041455 29 C 6.317566 11.273248 8.100340 8.406860 8.332533 30 C 5.007653 10.017575 6.901952 7.022752 6.963883 31 C 8.196018 13.523858 10.550248 10.566916 10.458863 32 H 8.311788 5.796216 5.449326 5.624780 6.165829 33 H 5.002131 5.996682 5.601130 2.745911 3.466181 34 H 4.753198 2.555209 4.535665 2.436505 2.001214 35 H 8.050996 2.604575 4.542914 6.109630 5.808534 36 H 3.763382 6.106638 2.222652 3.376112 3.635640 37 H 2.427480 9.159718 7.701145 5.218344 5.081477 38 H 4.401325 10.880101 8.836432 7.161368 7.042729 39 H 6.755794 12.872434 10.486157 9.439942 9.309634 40 H 7.151525 11.626044 8.227749 9.036207 8.973968 41 H 4.956440 9.342185 5.957296 6.587408 6.559543 42 H 4.939412 6.225835 2.343437 3.304141 4.062893 43 H 3.918028 6.718726 3.901169 2.532549 3.473089 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022562 6.948109 6.042043 0.000000 10 N 15.578040 14.374472 13.543070 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024985 15.536793 12 C 1.318908 2.208709 1.348747 6.807360 14.331890 13 C 3.595569 2.429322 1.440552 4.684517 12.123630 14 C 4.355901 3.397798 2.486324 3.781254 11.376278 15 C 4.503842 3.317446 2.957679 4.649208 12.061612 16 C 4.475290 3.854974 3.560117 5.577731 12.911356 17 C 5.184807 4.482925 4.553413 6.620044 13.697014 18 C 5.900358 4.717769 5.056475 6.861001 13.665575 19 C 5.866124 4.240638 4.605393 6.137509 12.895273 20 C 5.215630 3.514228 3.595233 5.044295 12.108631 21 C 5.781675 4.612961 3.777322 2.381984 9.932369 22 C 6.754655 5.852594 4.859785 1.339153 8.902268 23 C 8.480530 7.990600 6.830290 2.306854 7.773971 24 C 8.884577 8.037232 7.014767 1.343507 6.862568 25 C 10.305972 9.343180 8.376695 2.437962 5.390934 26 C 11.301940 10.508392 9.462065 3.719418 4.831977 27 C 12.620222 11.729115 10.728542 4.859946 3.508644 28 C 13.029864 11.914597 11.030864 5.061412 2.592650 29 C 12.182527 10.905679 10.120758 4.213867 3.512525 30 C 10.813801 9.585563 8.770746 2.828771 4.834504 31 C 14.433392 13.265023 12.412376 6.459532 1.162509 32 H 2.151423 2.098955 3.122782 8.974959 16.452470 33 H 2.149058 3.235289 2.135707 6.595198 14.025344 34 H 4.273075 4.199348 3.669176 5.785425 13.146938 35 H 6.747854 5.627405 6.073657 7.770571 14.310334 36 H 6.292398 4.772191 4.192587 2.556567 9.723057 37 H 9.198266 8.888473 7.676610 3.343991 7.715000 38 H 11.147143 10.566947 9.435002 4.079184 5.631212 39 H 13.417779 12.633819 11.585523 5.824472 3.488063 40 H 12.681063 11.251174 10.572449 4.851354 3.494583 41 H 10.218701 8.839052 8.129409 2.461586 5.654825 42 H 4.204201 2.490419 2.050041 4.793415 11.998962 43 H 3.981904 3.228116 2.077920 4.571253 11.838349 11 12 13 14 15 11 C 0.000000 12 C 2.087313 0.000000 13 C 3.465017 2.521893 0.000000 14 C 4.332057 3.274384 1.548293 0.000000 15 C 4.194704 3.786014 2.563215 1.569855 0.000000 16 C 4.348221 3.973259 3.589400 2.570622 1.398610 17 C 4.850739 4.975871 4.737653 3.845885 2.404916 18 C 5.262209 5.745096 5.127863 4.377376 2.807530 19 C 5.081466 5.565784 4.436186 3.846975 2.400049 20 C 4.552965 4.669437 3.166197 2.589096 1.395926 21 C 5.684138 4.654409 2.501603 1.476135 2.431354 22 C 6.845705 5.532510 3.580595 2.571671 3.621116 23 C 8.841172 7.195550 5.650440 4.743411 5.855082 24 C 9.039274 7.619416 5.695115 4.798119 5.768088 25 C 10.400922 9.043813 7.012344 6.164794 7.039768 26 C 11.509353 10.012584 8.131281 7.303399 8.254854 27 C 12.774094 11.334888 9.365840 8.561147 9.447974 28 C 13.040299 11.776583 9.626638 8.842445 9.595774 29 C 12.078868 10.971231 8.707088 7.933531 8.578053 30 C 10.736692 9.601407 7.367137 6.560580 7.248401 31 C 14.413012 13.184220 10.998364 10.236347 10.948515 32 H 1.081507 3.131059 4.451976 5.289719 4.948015 33 H 3.147670 1.080294 2.854214 3.382780 4.178618 34 H 4.476449 3.726491 3.814481 2.793123 2.177822 35 H 6.067659 6.713562 6.204273 5.459749 3.890423 36 H 5.968339 5.267090 2.909334 2.193814 2.672318 37 H 9.666940 7.913539 6.563192 5.689704 6.816538 38 H 11.481282 9.846283 8.173420 7.352794 8.398449 39 H 13.641698 12.119770 10.246302 9.451098 10.383324 40 H 12.469280 11.511979 9.159503 8.424864 8.945161 41 H 10.031177 9.057594 6.731270 5.943815 6.505287 42 H 3.738984 3.335162 1.088228 2.174969 2.830057 43 H 4.104289 2.773763 1.093287 2.151142 3.496034 16 17 18 19 20 16 C 0.000000 17 C 1.387883 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764066 2.371306 1.375023 0.000000 20 C 2.401943 2.745117 2.395920 1.364769 0.000000 21 C 3.550757 4.689407 4.990826 4.258797 2.993468 22 C 4.496927 5.669802 6.089210 5.470126 4.288862 23 C 6.443185 7.632932 8.229548 7.774546 6.664525 24 C 6.548686 7.633802 7.999275 7.380083 6.304278 25 C 7.851812 8.847335 9.090739 8.413242 7.412843 26 C 8.979900 10.010927 10.346685 9.736196 8.728448 27 C 10.203099 11.171021 11.414670 10.762274 9.809435 28 C 10.436151 11.302910 11.375490 10.633665 9.759836 29 C 9.488963 10.292162 10.250878 9.440856 8.607164 30 C 8.163711 9.024834 9.053208 8.259817 7.358765 31 C 11.795108 12.613627 12.623992 11.864138 11.041683 32 H 5.005539 5.248897 5.513530 5.407271 5.112061 33 H 4.298804 5.443564 6.359346 6.229829 5.252081 34 H 1.083405 2.128370 3.398280 3.845808 3.400638 35 H 3.401204 2.149078 1.088826 2.173297 3.395539 36 H 3.950006 4.870986 4.861616 3.898267 2.685506 37 H 7.298820 8.492475 9.167824 8.784343 7.692198 38 H 9.029285 10.128571 10.602676 10.077383 9.028753 39 H 11.088517 12.080349 12.383951 11.772510 10.809195 40 H 9.900588 10.605969 10.423757 9.553085 8.808420 41 H 7.490959 8.284563 8.200062 7.335831 6.471744 42 H 4.057590 5.019994 5.112675 4.179091 2.923898 43 H 4.455579 5.695735 6.169841 5.485823 4.179533 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537116 2.228035 1.397652 0.000000 25 C 4.811476 3.606976 2.551166 1.471887 0.000000 26 C 6.033161 4.736673 3.022748 2.510184 1.401662 27 C 7.229224 5.992356 4.407372 3.779617 2.422799 28 C 7.421198 6.335051 5.220267 4.269944 2.798288 29 C 6.471812 5.546465 4.968246 3.758877 2.422719 30 C 5.106326 4.161618 3.791413 2.479556 1.402104 31 C 8.800374 7.748970 6.625307 5.700065 4.228427 32 H 6.612657 7.826208 9.879504 10.032856 11.374710 33 H 4.664114 5.294547 6.644936 7.241382 8.686932 34 H 3.877919 4.602569 6.254221 6.589405 7.958669 35 H 6.017390 7.071554 9.156876 8.892184 9.919453 36 H 1.084896 2.090238 4.468540 3.875943 4.928141 37 H 4.850541 3.496398 1.081311 2.233823 2.940847 38 H 6.219151 4.854649 2.718951 2.747662 2.166344 39 H 8.166649 6.883727 5.063790 4.656660 3.406819 40 H 6.950094 6.186247 5.913347 4.627140 3.406991 41 H 4.470014 3.766173 4.061770 2.666665 2.147617 42 H 2.704526 3.907145 6.125387 5.930425 7.121779 43 H 2.774484 3.498910 5.240925 5.406968 6.719456 26 27 28 29 30 26 C 0.000000 27 C 1.385919 0.000000 28 C 2.411591 1.401690 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416259 2.790329 2.411617 1.385516 0.000000 31 C 3.718334 2.451706 1.430141 2.454118 3.719679 32 H 12.514776 13.762908 13.980262 12.975084 11.647426 33 H 9.542552 10.893621 11.451566 10.755960 9.386331 34 H 8.972980 10.252520 10.626283 9.791780 8.445569 35 H 11.171541 12.191667 12.097056 10.955488 9.814549 36 H 6.257555 7.326544 7.312979 6.216655 4.919295 37 H 2.892378 4.226075 5.273721 5.306897 4.315683 38 H 1.084938 2.130278 3.387308 3.874960 3.407011 39 H 2.148699 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409144 2.157472 1.084695 2.148492 41 H 3.394714 3.874473 3.398521 2.147972 1.084222 42 H 8.324847 9.473215 9.583805 8.563339 7.278407 43 H 7.728788 8.978045 9.337715 8.526223 7.202072 31 32 33 34 35 31 C 0.000000 32 H 15.338833 0.000000 33 H 12.870316 4.163016 0.000000 34 H 12.012825 5.207619 3.827161 0.000000 35 H 13.300695 6.174444 7.348772 4.269266 0.000000 36 H 8.629067 6.802452 5.446046 4.514017 5.833217 37 H 6.606353 10.720664 7.257700 7.001210 10.079031 38 H 4.580097 12.516861 9.272451 8.892852 11.458188 39 H 2.671814 14.649744 11.612914 11.070310 13.162539 40 H 2.675402 13.315033 11.383909 10.304191 11.068573 41 H 4.599146 10.896234 8.953782 7.886439 8.947979 42 H 10.905721 4.580052 3.836967 4.518350 6.150443 43 H 10.711558 5.130930 2.772898 4.500447 7.253261 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615603 2.223470 0.000000 39 H 8.329293 4.671255 2.453897 0.000000 40 H 6.537292 6.331609 4.959601 4.303346 0.000000 41 H 4.105426 4.795782 4.299968 4.959029 2.482001 42 H 2.687253 7.101641 8.496501 10.406128 8.900093 43 H 3.322596 6.073735 7.688784 9.800080 9.057616 41 42 43 41 H 0.000000 42 H 6.537948 0.000000 43 H 6.687929 1.782899 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582936 0.0551797 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2356837728 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000062 -0.000038 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1924 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2512 1716. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000134 -0.000000453 2 9 -0.000000756 -0.000000098 0.000000642 3 9 -0.000000152 0.000000576 0.000000087 4 8 -0.000000657 -0.000000170 0.000000146 5 1 0.000000529 0.000000016 -0.000000136 6 7 -0.000001367 0.000000578 -0.000000164 7 7 -0.000000246 0.000000623 0.000000009 8 7 -0.000001103 0.000000569 -0.000000308 9 7 0.000000047 0.000000056 0.000000571 10 7 0.000001039 -0.000000459 0.000000434 11 6 -0.000000502 -0.000000061 -0.000000584 12 6 0.000000330 -0.000000116 -0.000000614 13 6 0.000000036 0.000000767 -0.000000867 14 6 0.000000114 -0.000000752 0.000000080 15 6 -0.000000897 0.000001201 -0.000000790 16 6 -0.000000350 -0.000000610 0.000000663 17 6 -0.000001056 -0.000000359 -0.000000014 18 6 -0.000001102 -0.000000060 0.000000088 19 6 -0.000000491 0.000000441 0.000000183 20 6 -0.000001390 -0.000000669 0.000000148 21 6 -0.000000095 0.000000571 0.000000930 22 6 0.000000266 -0.000000415 -0.000000724 23 6 0.000000595 -0.000000375 0.000000832 24 6 0.000000678 0.000000054 -0.000001017 25 6 0.000000605 -0.000000558 0.000000338 26 6 0.000000740 -0.000000311 0.000000773 27 6 0.000001176 -0.000000918 -0.000000175 28 6 0.000000664 0.000000055 0.000000749 29 6 0.000000757 -0.000000317 -0.000000252 30 6 0.000000347 0.000000680 0.000000610 31 6 0.000001309 -0.000000456 -0.000000260 32 1 -0.000001061 0.000000533 -0.000000237 33 1 -0.000000100 0.000000438 -0.000000650 34 1 -0.000000232 0.000000064 -0.000000156 35 1 -0.000000846 -0.000000125 0.000000332 36 1 -0.000000086 -0.000000177 -0.000000138 37 1 0.000000794 0.000000136 -0.000000034 38 1 0.000000967 -0.000000024 0.000000138 39 1 0.000001238 -0.000000279 0.000000092 40 1 0.000000549 -0.000000323 0.000000214 41 1 0.000000277 -0.000000279 0.000000327 42 1 -0.000000611 0.000000149 -0.000000318 43 1 -0.000000316 0.000000541 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001390 RMS 0.000000574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001044 RMS 0.000000193 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= -3.55D-11 DEPred=-7.49D-11 R= 4.74D-01 Trust test= 4.74D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00084 0.00317 0.00435 0.00627 0.01050 Eigenvalues --- 0.01243 0.01498 0.01534 0.01710 0.01785 Eigenvalues --- 0.01812 0.01869 0.02005 0.02015 0.02061 Eigenvalues --- 0.02064 0.02096 0.02127 0.02132 0.02168 Eigenvalues --- 0.02171 0.02173 0.02200 0.02206 0.02232 Eigenvalues --- 0.02285 0.02299 0.02376 0.02481 0.02510 Eigenvalues --- 0.02540 0.03508 0.04116 0.04608 0.04859 Eigenvalues --- 0.05527 0.06190 0.06398 0.07201 0.07422 Eigenvalues --- 0.07897 0.08241 0.09548 0.12760 0.12855 Eigenvalues --- 0.15463 0.15665 0.15826 0.15966 0.15986 Eigenvalues --- 0.15998 0.16003 0.16007 0.16025 0.16114 Eigenvalues --- 0.16451 0.16625 0.19123 0.20604 0.22032 Eigenvalues --- 0.22503 0.22919 0.23235 0.23608 0.23823 Eigenvalues --- 0.23878 0.24302 0.24333 0.24881 0.25037 Eigenvalues --- 0.25061 0.25080 0.25493 0.25847 0.26134 Eigenvalues --- 0.27430 0.28067 0.31694 0.33143 0.34050 Eigenvalues --- 0.34426 0.34583 0.34952 0.35186 0.35317 Eigenvalues --- 0.35350 0.35373 0.35460 0.35528 0.35680 Eigenvalues --- 0.35850 0.35894 0.36452 0.36918 0.39464 Eigenvalues --- 0.40128 0.40488 0.41206 0.41720 0.42355 Eigenvalues --- 0.43481 0.43753 0.44506 0.45389 0.46104 Eigenvalues --- 0.46321 0.46555 0.46580 0.47805 0.48777 Eigenvalues --- 0.49476 0.50668 0.51488 0.52126 0.52471 Eigenvalues --- 0.53353 0.54191 0.55098 0.56404 0.57768 Eigenvalues --- 0.60663 0.65734 1.26403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.93023557D-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= 8.37754711D-04 Quartic linear search produced a step of -0.35874. Iteration 1 RMS(Cart)= 0.00008092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 -0.00000 0.00000 3.35591 R2 3.20252 0.00000 -0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 -0.00000 0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 -0.00000 0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49238 -0.00000 -0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 -0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 -0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 -0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 -0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 -0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 -0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 -0.00000 0.00000 -0.00000 2.06601 R21 2.96660 0.00000 -0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 -0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 -0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 -0.00000 0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 -0.00000 -0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 -0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 -0.00000 0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 -0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 -0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 -0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05024 -0.00000 -0.00000 0.00000 0.00000 2.05024 R40 2.64881 0.00000 -0.00000 0.00000 0.00000 2.64881 R41 2.04953 -0.00000 -0.00000 0.00000 -0.00000 2.04953 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 -0.00000 -0.00000 -0.00000 -0.00000 2.70257 R44 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 -0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 -0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 -0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 -0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 -0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 -0.00000 -0.00000 -0.00000 2.10936 A7 2.25817 0.00000 0.00000 0.00000 0.00000 2.25817 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 0.00000 -0.00000 0.00000 0.00000 2.01235 A10 2.15040 0.00000 -0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 -0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 0.00000 1.96406 A16 1.87638 0.00000 -0.00000 0.00000 0.00000 1.87638 A17 1.90973 -0.00000 0.00000 -0.00000 0.00000 1.90973 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 -0.00000 0.00000 -0.00000 1.88147 A20 1.91333 0.00000 -0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 -0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 -0.00000 0.00000 1.94715 A23 1.95642 -0.00000 -0.00000 0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 -0.00000 0.00000 -0.00000 1.84793 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 -0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 -0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 -0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12280 0.00000 -0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 0.00000 -0.00000 0.00000 0.00000 2.07689 A38 2.15321 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 -0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 0.00000 -0.00000 0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10775 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 -0.00000 0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 -0.00000 0.00000 0.00000 1.96466 A47 2.19018 0.00000 -0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 -0.00000 0.00000 0.00000 2.10037 A51 2.23671 -0.00000 -0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 -0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 -0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 -0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 -0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 -0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10604 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07022 A61 2.09072 -0.00000 -0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 -0.00000 -0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 -0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 -0.00000 0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 -0.00000 0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 -0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 0.00000 -0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 -0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 -0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 -0.00000 -0.00001 -0.00001 3.13036 D5 -2.89656 0.00000 -0.00000 0.00002 0.00001 -2.89655 D6 -0.80281 0.00000 -0.00000 0.00001 0.00001 -0.80279 D7 1.26630 0.00000 -0.00000 0.00002 0.00001 1.26631 D8 0.00282 -0.00000 -0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13734 D10 -0.00510 0.00000 0.00000 0.00000 0.00001 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00378 0.00000 0.00000 0.00000 0.00001 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 -0.00000 -0.00000 -0.00000 -3.13409 D16 0.00591 -0.00000 -0.00001 -0.00000 -0.00001 0.00590 D17 -3.13519 -0.00000 -0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 -0.00000 -0.00000 -0.00001 3.10993 D19 -0.03116 0.00000 0.00000 -0.00000 0.00000 -0.03116 D20 1.78751 0.00000 -0.00000 0.00001 0.00000 1.78751 D21 -0.32777 0.00000 -0.00000 0.00001 0.00000 -0.32777 D22 -2.40453 0.00000 -0.00000 0.00001 0.00000 -2.40453 D23 -1.31289 0.00000 -0.00001 0.00001 -0.00000 -1.31289 D24 2.85502 0.00000 -0.00001 0.00001 -0.00000 2.85502 D25 0.77826 -0.00000 -0.00001 0.00001 -0.00000 0.77826 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00001 -3.08221 D28 -0.01213 0.00000 -0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13666 -0.00000 -0.00001 -0.00002 -0.00002 1.13664 D31 -0.96847 -0.00000 -0.00001 -0.00002 -0.00003 -0.96849 D32 -3.02045 -0.00000 -0.00001 -0.00002 -0.00002 -3.02047 D33 -3.05564 0.00000 -0.00001 -0.00002 -0.00002 -3.05566 D34 1.12242 0.00000 -0.00001 -0.00002 -0.00002 1.12240 D35 -0.92956 -0.00000 -0.00001 -0.00002 -0.00002 -0.92959 D36 -0.97079 0.00000 -0.00001 -0.00002 -0.00002 -0.97082 D37 -3.07592 -0.00000 -0.00001 -0.00002 -0.00002 -3.07594 D38 1.15528 -0.00000 -0.00001 -0.00002 -0.00002 1.15526 D39 -0.05408 0.00000 0.00000 -0.00000 0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 0.00000 0.00000 -0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 0.00000 -1.09575 D43 -2.18690 0.00000 0.00000 -0.00000 0.00000 -2.18690 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 -0.00000 -0.00001 -0.00001 0.10804 D46 -3.02064 -0.00000 -0.00000 -0.00001 -0.00001 -3.02065 D47 -1.94748 -0.00000 -0.00000 -0.00001 -0.00001 -1.94749 D48 1.20701 -0.00000 -0.00000 -0.00001 -0.00001 1.20700 D49 2.23494 0.00000 -0.00000 -0.00001 -0.00001 2.23493 D50 -0.89375 0.00000 -0.00000 -0.00001 -0.00001 -0.89376 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03630 -0.00000 0.00000 -0.00001 -0.00000 -0.03630 D53 -0.02400 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00001 -0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12474 -0.00000 0.00000 -0.00001 -0.00001 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 0.00000 -3.01803 D58 0.07784 -0.00000 0.00000 -0.00001 -0.00001 0.07784 D59 -3.13965 0.00000 -0.00000 0.00000 0.00000 -3.13965 D60 -0.06373 0.00000 -0.00000 0.00001 0.00000 -0.06372 D61 0.07149 0.00000 -0.00000 0.00001 0.00001 0.07149 D62 -3.13577 0.00000 -0.00000 0.00001 0.00001 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10158 -0.00000 0.00000 -0.00001 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00001 -0.00000 0.09642 D66 -2.97353 -0.00000 0.00000 -0.00001 -0.00001 -2.97353 D67 -0.04190 -0.00000 -0.00000 0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 -0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 -0.00000 -0.00000 -0.00000 3.05004 D70 -0.04475 0.00000 0.00000 0.00001 0.00001 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00001 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 -0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00815 -0.00000 -0.00000 0.00000 0.00000 0.00815 D76 3.13783 -0.00000 -0.00000 -0.00000 -0.00001 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00002 -3.12291 D78 0.00676 0.00000 0.00000 0.00001 0.00001 0.00677 D79 -3.06305 0.00000 0.00002 0.00011 0.00013 -3.06292 D80 0.07793 0.00000 0.00002 0.00011 0.00013 0.07806 D81 0.09103 -0.00000 0.00002 0.00012 0.00014 0.09117 D82 -3.05117 -0.00000 0.00002 0.00012 0.00014 -3.05103 D83 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01010 D85 0.00346 0.00000 0.00000 0.00000 0.00001 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00002 -3.13089 D87 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00316 D90 3.13938 0.00000 -0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 -0.00000 -0.00001 -0.00001 3.13321 D94 -0.00584 -0.00000 -0.00000 -0.00001 -0.00001 -0.00584 D95 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D97 3.13784 -0.00000 -0.00000 -0.00000 -0.00001 3.13783 D98 -0.00253 0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14080 D101 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00068 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000492 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-6.607253D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184757 5.343188 7.723509 2 9 0 -0.332785 7.422918 1.451177 3 9 0 2.956513 10.172032 4.812083 4 8 0 2.719875 5.928280 5.038320 5 1 0 1.770005 5.751519 5.008535 6 7 0 5.165568 6.084141 1.616200 7 7 0 4.921290 8.146194 2.518962 8 7 0 4.750166 7.190489 3.460047 9 7 0 1.883265 7.714278 8.752758 10 7 0 -0.100714 9.169675 15.948709 11 6 0 5.167445 7.431690 1.436015 12 6 0 4.895187 5.971133 2.902140 13 6 0 4.418469 7.541058 4.817348 14 6 0 2.919772 7.320821 5.137688 15 6 0 2.017173 8.107197 4.122120 16 6 0 1.204386 7.406659 3.225051 17 6 0 0.443667 8.112437 2.303419 18 6 0 0.410614 9.510759 2.296962 19 6 0 1.250667 10.169653 3.163482 20 6 0 2.056216 9.500058 4.038314 21 6 0 2.568458 7.838158 6.474819 22 6 0 2.205170 7.114604 7.599458 23 6 0 1.744183 5.491291 9.353226 24 6 0 1.633754 6.831455 9.734276 25 6 0 1.264320 7.310651 11.076043 26 6 0 1.086738 6.428569 12.150777 27 6 0 0.735482 6.902420 13.404911 28 6 0 0.556601 8.278241 13.604543 29 6 0 0.734740 9.169348 12.536986 30 6 0 1.085538 8.685201 11.287108 31 6 0 0.194118 8.770659 14.897382 32 1 0 5.361667 7.901376 0.481378 33 1 0 4.795042 5.055261 3.466218 34 1 0 1.195796 6.324266 3.179034 35 1 0 -0.316359 10.018632 1.665204 36 1 0 2.580985 8.914991 6.606247 37 1 0 1.577207 4.609409 9.956248 38 1 0 1.228020 5.360903 12.019552 39 1 0 0.600646 6.214939 14.232839 40 1 0 0.596516 10.233697 12.693891 41 1 0 1.225364 9.366168 10.455080 42 1 0 4.677872 8.588561 4.957658 43 1 0 5.001608 6.923018 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071453 0.000000 3 F 5.691199 5.447274 0.000000 4 O 2.799809 4.941687 4.256361 0.000000 5 H 2.776660 4.457588 4.581192 0.966636 0.000000 6 N 6.836188 5.661399 5.639543 4.209110 4.811281 7 N 6.514044 5.410046 3.636314 4.014042 4.675793 8 N 5.307632 5.470464 3.732934 2.864646 3.653739 9 N 2.602368 7.636023 4.766690 4.205562 4.229002 10 N 9.355174 14.604227 11.592057 11.725995 11.613388 11 C 7.265732 5.500258 4.878066 4.607325 5.208500 12 C 5.566538 5.616463 5.005386 3.049112 3.775168 13 C 4.273859 5.824043 3.009878 2.352680 3.202087 14 C 3.337327 4.917308 2.869977 1.410320 1.949706 15 C 4.542889 3.622772 2.371065 2.465946 2.529040 16 C 5.045312 2.347293 3.638118 2.787518 2.498045 17 C 6.330681 1.343365 4.104841 4.175086 3.827631 18 C 7.068497 2.372146 3.639329 5.067730 4.830368 19 C 6.705306 3.603313 2.372298 4.864445 4.815998 20 C 5.556686 4.088412 1.364111 3.768030 3.882627 21 C 2.816262 5.816065 2.891754 2.394596 2.672373 22 C 1.775872 6.658651 4.204978 2.869096 2.959772 23 C 1.694703 8.395675 6.633329 4.445374 4.352554 24 C 2.561586 8.533863 6.094023 4.903813 4.849480 25 C 3.994696 9.757120 7.091418 6.362680 6.285003 26 C 4.688752 10.839059 8.447840 7.314675 7.206724 27 C 6.067119 12.012655 9.458332 8.653706 8.537795 28 C 6.771410 12.215846 9.308779 9.142333 9.041462 29 C 6.317564 11.273189 8.100357 8.406859 8.332521 30 C 5.007651 10.017512 6.901968 7.022751 6.963869 31 C 8.196015 13.523848 10.550257 10.566914 10.458868 32 H 8.311771 5.796224 5.449371 5.624756 6.165798 33 H 5.002101 5.996732 5.601150 2.745903 3.466174 34 H 4.753190 2.555207 4.535667 2.436507 2.001207 35 H 8.050989 2.604575 4.542914 6.109632 5.808531 36 H 3.763383 6.106643 2.222656 3.376112 3.635647 37 H 2.427482 9.159701 7.701149 5.218346 5.081481 38 H 4.401322 10.880191 8.836416 7.161365 7.042775 39 H 6.755792 12.872505 10.486150 9.439941 9.309670 40 H 7.151523 11.625949 8.227775 9.036207 8.973945 41 H 4.956438 9.342073 5.957324 6.587407 6.559510 42 H 4.939433 6.225819 2.343427 3.304142 4.062891 43 H 3.918040 6.718736 3.901157 2.532560 3.473100 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022551 6.948120 6.042042 0.000000 10 N 15.578031 14.374496 13.543075 7.605002 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536807 12 C 1.318908 2.208709 1.348747 6.807346 14.331875 13 C 3.595569 2.429321 1.440551 4.684519 12.123638 14 C 4.355899 3.397800 2.486324 3.781254 11.376281 15 C 4.503864 3.317460 2.957694 4.649206 12.061612 16 C 4.475312 3.854977 3.560128 5.577728 12.911351 17 C 5.184843 4.482935 4.553429 6.620041 13.697009 18 C 5.900402 4.717789 5.056495 6.861002 13.665576 19 C 5.866169 4.240668 4.605417 6.137511 12.895278 20 C 5.215668 3.514261 3.595257 5.044294 12.108634 21 C 5.781672 4.612972 3.777324 2.381983 9.932372 22 C 6.754642 5.852600 4.859783 1.339154 8.902270 23 C 8.480502 7.990600 6.830283 2.306854 7.773966 24 C 8.884556 8.037238 7.014761 1.343506 6.862567 25 C 10.305954 9.343190 8.376691 2.437963 5.390933 26 C 11.301893 10.508372 9.462030 3.719413 4.831976 27 C 12.620181 11.729103 10.728513 4.859944 3.508643 28 C 13.029851 11.914616 11.030865 5.061414 2.592649 29 C 12.182542 10.905727 10.120788 4.213873 3.512525 30 C 10.813817 9.585610 8.770778 2.828779 4.834504 31 C 14.433381 13.265045 12.412379 6.459533 1.162509 32 H 2.151423 2.098955 3.122781 8.974965 16.452492 33 H 2.149058 3.235289 2.135708 6.595174 14.025313 34 H 4.273079 4.199336 3.669177 5.785425 13.146934 35 H 6.747900 5.627424 6.073676 7.770573 14.310337 36 H 6.292405 4.772210 4.192593 2.556566 9.723063 37 H 9.198237 8.888474 7.676605 3.343991 7.714988 38 H 11.147066 10.566896 9.434936 4.079174 5.631212 39 H 13.417720 12.633790 11.585476 5.824467 3.488063 40 H 12.681099 11.251245 10.572502 4.851363 3.494583 41 H 10.218743 8.839128 8.129471 2.461600 5.654825 42 H 4.204202 2.490418 2.050042 4.793431 11.998990 43 H 3.981905 3.228114 2.077920 4.571242 11.838340 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465017 2.521893 0.000000 14 C 4.332056 3.274385 1.548294 0.000000 15 C 4.194722 3.786038 2.563217 1.569857 0.000000 16 C 4.348231 3.973288 3.589402 2.570623 1.398610 17 C 4.850761 4.975909 4.737654 3.845886 2.404916 18 C 5.262244 5.745136 5.127863 4.377377 2.807529 19 C 5.081509 5.565823 4.436187 3.846978 2.400050 20 C 4.553005 4.669471 3.166199 2.589097 1.395926 21 C 5.684144 4.654405 2.501603 1.476136 2.431355 22 C 6.845703 5.532496 3.580599 2.571671 3.621113 23 C 8.841160 7.195526 5.650446 4.743411 5.855079 24 C 9.039269 7.619395 5.695116 4.798118 5.768086 25 C 10.400922 9.043793 7.012346 6.164794 7.039767 26 C 11.509324 10.012533 8.131251 7.303392 8.254867 27 C 12.774072 11.334842 9.365815 8.561143 9.447986 28 C 13.040307 11.776566 9.626643 8.842447 9.595773 29 C 12.078903 10.971243 8.707124 7.933538 8.578040 30 C 10.736727 9.601421 7.367176 6.560588 7.248385 31 C 14.413023 13.184204 10.998370 10.236349 10.948515 32 H 1.081507 3.131059 4.451975 5.289718 4.948030 33 H 3.147669 1.080294 2.854215 3.382781 4.178645 34 H 4.476439 3.726509 3.814483 2.793124 2.177823 35 H 6.067694 6.713603 6.204272 5.459751 3.890423 36 H 5.968355 5.267091 2.909330 2.193814 2.672322 37 H 9.666926 7.913515 6.563203 5.689706 6.816534 38 H 11.481223 9.846202 8.173358 7.352778 8.398471 39 H 13.641658 12.119706 10.246259 9.451090 10.383344 40 H 12.469338 11.512011 9.159560 8.424877 8.945139 41 H 10.031239 9.057636 6.731342 5.943830 6.505256 42 H 3.738984 3.335162 1.088228 2.174969 2.830046 43 H 4.104289 2.773763 1.093287 2.151142 3.496036 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371306 1.375023 0.000000 20 C 2.401943 2.745117 2.395919 1.364770 0.000000 21 C 3.550757 4.689407 4.990829 4.258801 2.993469 22 C 4.496922 5.669797 6.089208 5.470126 4.288861 23 C 6.443179 7.632924 8.229544 7.774545 6.664523 24 C 6.548681 7.633797 7.999274 7.380084 6.304276 25 C 7.851808 8.847331 9.090740 8.413245 7.412843 26 C 8.979927 10.010965 10.346724 9.736223 8.728459 27 C 10.203122 11.171054 11.414706 10.762300 9.809445 28 C 10.436146 11.302905 11.375491 10.633669 9.759837 29 C 9.488930 10.292118 10.250840 9.440835 8.607154 30 C 8.163674 9.024784 9.053165 8.259792 7.358752 31 C 11.795103 12.613621 12.623993 11.864143 11.041685 32 H 5.005543 5.248914 5.513564 5.407317 5.112101 33 H 4.298841 5.443609 6.359389 6.229866 5.252112 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401204 2.149078 1.088826 2.173297 3.395539 36 H 3.950011 4.870991 4.861624 3.898275 2.685511 37 H 7.298810 8.492462 9.167815 8.784339 7.692194 38 H 9.029337 10.128642 10.602745 10.077427 9.028769 39 H 11.088558 12.080406 12.384010 11.772550 10.809211 40 H 9.900534 10.605895 10.423690 9.553046 8.808403 41 H 7.490891 8.284472 8.199977 7.335777 6.471718 42 H 4.057577 5.019978 5.112656 4.179073 2.923885 43 H 4.455587 5.695741 6.169842 5.485819 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804267 2.433795 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606976 2.551164 1.471887 0.000000 26 C 6.033153 4.736669 3.022749 2.510184 1.401662 27 C 7.229218 5.992353 4.407370 3.779616 2.422798 28 C 7.421200 6.335052 5.220262 4.269944 2.798287 29 C 6.471821 5.546470 4.968240 3.758877 2.422718 30 C 5.106336 4.161624 3.791407 2.479557 1.402105 31 C 8.800376 7.748971 6.625302 5.700064 4.228426 32 H 6.612665 7.826208 9.879493 10.032855 11.374714 33 H 4.664104 5.294526 6.644902 7.241350 8.686899 34 H 3.877921 4.602566 6.254216 6.589404 7.958668 35 H 6.017394 7.071553 9.156873 8.892185 9.919455 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850542 3.496398 1.081311 2.233822 2.940842 38 H 6.219134 4.854639 2.718955 2.747659 2.166343 39 H 8.166640 6.883723 5.063790 4.656660 3.406818 40 H 6.950109 6.186255 5.913340 4.627141 3.406991 41 H 4.470033 3.766183 4.061763 2.666666 2.147617 42 H 2.704535 3.907161 6.125408 5.930442 7.121799 43 H 2.774473 3.498905 5.240928 5.406959 6.719446 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427398 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430141 2.454118 3.719679 32 H 12.514753 13.762892 13.980276 12.975126 11.647466 33 H 9.542487 10.893560 11.451533 10.755957 9.386331 34 H 8.973012 10.252547 10.626280 9.791748 8.445533 35 H 11.171592 12.191714 12.097059 10.955443 9.814499 36 H 6.257545 7.326538 7.312983 6.216670 4.919311 37 H 2.892380 4.226071 5.273711 5.306883 4.315670 38 H 1.084938 2.130279 3.387309 3.874960 3.407012 39 H 2.148699 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398521 2.147972 1.084222 42 H 8.324828 9.473204 9.583830 8.563400 7.278471 43 H 7.728730 8.977994 9.337705 8.526254 7.202111 31 32 33 34 35 31 C 0.000000 32 H 15.338852 0.000000 33 H 12.870284 4.163016 0.000000 34 H 12.012821 5.207601 3.827194 0.000000 35 H 13.300698 6.174479 7.348817 4.269266 0.000000 36 H 8.629072 6.802472 5.446040 4.514022 5.833227 37 H 6.606342 10.720650 7.257667 7.001203 10.079023 38 H 4.580098 12.516808 9.272356 8.892910 11.458274 39 H 2.671814 14.649712 11.612835 11.070355 13.162615 40 H 2.675402 13.315098 11.383925 10.304139 11.068492 41 H 4.599146 10.896299 8.953810 7.886374 8.947879 42 H 10.905747 4.580052 3.836968 4.518339 6.150424 43 H 10.711548 5.130930 2.772899 4.500460 7.253261 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615581 2.223488 0.000000 39 H 8.329281 4.671256 2.453898 0.000000 40 H 6.537316 6.331592 4.959601 4.303347 0.000000 41 H 4.105458 4.795767 4.299967 4.959030 2.482001 42 H 2.687255 7.101667 8.496446 10.406096 8.900182 43 H 3.322573 6.073747 7.688684 9.800004 9.057677 41 42 43 41 H 0.000000 42 H 6.538053 0.000000 43 H 6.688011 1.782899 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156136 0.0582937 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2348147014 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000124 0.000070 -0.000039 Rot= 1.000000 -0.000001 0.000000 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2311. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2854 1377. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2311. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1957 1840. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000400 -0.000000092 -0.000000118 2 9 -0.000000751 -0.000000137 0.000000526 3 9 -0.000000491 0.000000360 0.000000202 4 8 -0.000000679 -0.000000118 0.000000167 5 1 0.000000456 0.000000033 -0.000000070 6 7 -0.000000460 0.000000545 -0.000000156 7 7 -0.000000966 0.000000600 -0.000000405 8 7 -0.000000241 0.000000445 -0.000000065 9 7 0.000000012 0.000000074 0.000000240 10 7 0.000001072 -0.000000405 0.000000477 11 6 -0.000000609 0.000000184 -0.000000560 12 6 -0.000000865 0.000000082 -0.000000840 13 6 -0.000000011 0.000000390 -0.000000433 14 6 -0.000000169 -0.000000241 0.000000043 15 6 -0.000000723 0.000000520 -0.000000418 16 6 -0.000000397 -0.000000262 0.000000421 17 6 -0.000000865 -0.000000322 -0.000000008 18 6 -0.000001206 -0.000000043 0.000000271 19 6 -0.000000626 0.000000218 0.000000326 20 6 -0.000000664 -0.000000374 -0.000000274 21 6 -0.000000013 0.000000240 0.000000259 22 6 0.000000284 -0.000000213 -0.000000333 23 6 0.000000588 -0.000000176 0.000000283 24 6 0.000000670 -0.000000094 -0.000000408 25 6 0.000000649 -0.000000329 0.000000226 26 6 0.000000753 -0.000000320 0.000000308 27 6 0.000001034 -0.000000476 0.000000150 28 6 0.000000771 -0.000000131 0.000000565 29 6 0.000000675 -0.000000274 0.000000116 30 6 0.000000544 0.000000144 0.000000374 31 6 0.000001222 -0.000000514 -0.000000206 32 1 -0.000000992 0.000000514 -0.000000312 33 1 -0.000000185 0.000000443 -0.000000511 34 1 -0.000000308 0.000000026 0.000000034 35 1 -0.000000902 -0.000000154 0.000000327 36 1 -0.000000175 0.000000002 -0.000000081 37 1 0.000000809 0.000000026 -0.000000051 38 1 0.000000940 -0.000000086 0.000000120 39 1 0.000001223 -0.000000270 0.000000100 40 1 0.000000571 -0.000000348 0.000000234 41 1 0.000000309 -0.000000220 0.000000232 42 1 -0.000000516 0.000000295 -0.000000234 43 1 -0.000000168 0.000000456 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001223 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000522 RMS 0.000000110 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= -6.03D-10 DEPred=-6.61D-12 R= 9.13D+01 Trust test= 9.13D+01 RLast= 2.87D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00095 0.00349 0.00403 0.00588 0.01032 Eigenvalues --- 0.01243 0.01502 0.01529 0.01707 0.01786 Eigenvalues --- 0.01812 0.01853 0.01951 0.02015 0.02055 Eigenvalues --- 0.02063 0.02064 0.02127 0.02132 0.02148 Eigenvalues --- 0.02169 0.02172 0.02200 0.02207 0.02215 Eigenvalues --- 0.02282 0.02302 0.02389 0.02481 0.02507 Eigenvalues --- 0.02533 0.03407 0.04325 0.04635 0.04869 Eigenvalues --- 0.05542 0.06199 0.06395 0.07161 0.07392 Eigenvalues --- 0.07918 0.08225 0.09501 0.12650 0.12834 Eigenvalues --- 0.15327 0.15664 0.15815 0.15960 0.15986 Eigenvalues --- 0.15999 0.16003 0.16006 0.16028 0.16094 Eigenvalues --- 0.16397 0.16457 0.19088 0.20586 0.22031 Eigenvalues --- 0.22553 0.22919 0.23183 0.23611 0.23835 Eigenvalues --- 0.23888 0.24327 0.24334 0.24879 0.25029 Eigenvalues --- 0.25064 0.25082 0.25383 0.25848 0.26210 Eigenvalues --- 0.27215 0.28104 0.31723 0.33046 0.34070 Eigenvalues --- 0.34383 0.34579 0.34952 0.35182 0.35318 Eigenvalues --- 0.35354 0.35379 0.35458 0.35528 0.35667 Eigenvalues --- 0.35846 0.35883 0.36438 0.36719 0.39459 Eigenvalues --- 0.39976 0.40475 0.41241 0.41722 0.42353 Eigenvalues --- 0.43505 0.43822 0.44500 0.45385 0.45910 Eigenvalues --- 0.46299 0.46556 0.46587 0.47766 0.48772 Eigenvalues --- 0.49014 0.50531 0.51473 0.52123 0.52150 Eigenvalues --- 0.53352 0.54167 0.55026 0.56529 0.58442 Eigenvalues --- 0.60659 0.65607 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.25989275D-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: 0.09810 0.90190 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 -0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 -0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 -0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 -0.00000 0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 -0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 -0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 -0.00000 0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 -0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 -0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 -0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 -0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 -0.00000 0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 -0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 -0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 -0.00000 0.00000 0.00000 2.59842 R29 2.05758 -0.00000 -0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 -0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 -0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 -0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 -0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05024 -0.00000 -0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 -0.00000 0.00000 0.00000 2.64881 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.64931 -0.00000 -0.00000 0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 -0.00000 0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 -0.00000 0.00000 -0.00000 1.55379 A2 1.89865 0.00000 -0.00000 0.00000 -0.00000 1.89865 A3 1.78690 0.00000 -0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 -0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25817 0.00000 -0.00000 0.00000 0.00000 2.25817 A8 1.96012 -0.00000 0.00000 -0.00000 0.00000 1.96012 A9 2.01235 0.00000 -0.00000 0.00000 0.00000 2.01235 A10 2.15040 0.00000 -0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 -0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 -0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 -0.00000 0.00000 0.00000 1.87638 A17 1.90973 0.00000 -0.00000 -0.00000 -0.00000 1.90973 A18 1.91876 -0.00000 0.00000 -0.00000 0.00000 1.91876 A19 1.88147 0.00000 0.00000 -0.00000 -0.00000 1.88146 A20 1.91333 -0.00000 -0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 -0.00000 0.00000 -0.00000 1.83700 A22 1.94715 0.00000 -0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84793 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 -0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 -0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 -0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 -0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 -0.00000 0.00000 0.00000 2.05071 A37 2.07689 0.00000 -0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 -0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 -0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 -0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 -0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 0.00000 1.94606 A50 2.10037 0.00000 -0.00000 0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 -0.00000 0.00000 2.23671 A52 2.00009 0.00000 -0.00000 0.00000 -0.00000 2.00008 A53 2.09285 0.00000 -0.00000 0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 -0.00000 0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 -0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10604 0.00000 0.00000 -0.00000 0.00000 2.10605 A60 2.07022 -0.00000 -0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 0.00000 2.09072 A62 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 -0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 -0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 -0.00000 0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 0.00000 2.10674 A71 2.07574 0.00000 -0.00000 0.00000 -0.00000 2.07574 A72 2.10070 0.00000 -0.00000 0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13036 0.00000 0.00001 0.00000 0.00001 3.13038 D5 -2.89655 0.00000 -0.00001 0.00001 0.00000 -2.89654 D6 -0.80279 -0.00000 -0.00001 0.00001 -0.00000 -0.80279 D7 1.26631 0.00000 -0.00001 0.00001 0.00000 1.26631 D8 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00281 D9 3.13734 0.00000 0.00000 -0.00000 -0.00000 3.13734 D10 -0.00509 -0.00000 -0.00001 0.00001 0.00000 -0.00509 D11 3.13597 0.00000 -0.00000 0.00000 -0.00000 3.13597 D12 -0.00377 -0.00000 -0.00001 0.00001 0.00000 -0.00377 D13 -3.11155 -0.00000 -0.00000 0.00000 0.00000 -3.11154 D14 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 0.00000 0.00001 -0.00001 -0.00000 0.00589 D17 -3.13519 0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 0.00000 0.00001 -0.00001 -0.00000 3.10992 D19 -0.03116 -0.00000 -0.00000 0.00000 -0.00000 -0.03116 D20 1.78751 0.00000 -0.00000 0.00001 0.00001 1.78752 D21 -0.32777 0.00000 -0.00000 0.00001 0.00001 -0.32776 D22 -2.40453 0.00000 -0.00000 0.00001 0.00001 -2.40452 D23 -1.31289 0.00000 0.00000 0.00001 0.00001 -1.31288 D24 2.85502 0.00000 0.00000 0.00001 0.00001 2.85503 D25 0.77826 0.00000 0.00000 0.00001 0.00001 0.77827 D26 0.01060 -0.00000 -0.00000 0.00000 -0.00000 0.01060 D27 -3.08221 -0.00000 -0.00001 0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 -0.00000 -0.00000 -0.00000 -0.00000 3.14065 D30 1.13664 0.00000 0.00002 -0.00002 0.00000 1.13664 D31 -0.96849 0.00000 0.00002 -0.00002 0.00001 -0.96849 D32 -3.02047 0.00000 0.00002 -0.00002 0.00000 -3.02047 D33 -3.05566 0.00000 0.00002 -0.00001 0.00001 -3.05565 D34 1.12240 0.00000 0.00002 -0.00002 0.00001 1.12240 D35 -0.92959 0.00000 0.00002 -0.00002 0.00000 -0.92958 D36 -0.97082 0.00000 0.00002 -0.00002 0.00001 -0.97081 D37 -3.07594 0.00000 0.00002 -0.00002 0.00001 -3.07594 D38 1.15526 -0.00000 0.00002 -0.00002 0.00000 1.15526 D39 -0.05408 -0.00000 -0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 0.00000 -0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 -0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18690 -0.00000 -0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 -0.00000 0.00001 -0.00000 0.00000 0.10805 D46 -3.02065 -0.00000 0.00001 -0.00000 0.00000 -3.02065 D47 -1.94749 -0.00000 0.00001 -0.00000 0.00001 -1.94748 D48 1.20700 -0.00000 0.00001 -0.00000 0.00000 1.20701 D49 2.23493 0.00000 0.00001 -0.00000 0.00001 2.23494 D50 -0.89376 0.00000 0.00001 -0.00000 0.00000 -0.89376 D51 -3.10562 -0.00000 -0.00000 0.00000 0.00000 -3.10562 D52 -0.03630 -0.00000 0.00000 -0.00001 -0.00000 -0.03631 D53 -0.02399 -0.00000 -0.00000 0.00000 0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04532 D55 0.06257 -0.00000 -0.00000 0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00001 -0.00001 -0.00000 -3.12475 D57 -3.01803 -0.00000 -0.00000 0.00000 -0.00000 -3.01803 D58 0.07784 0.00000 0.00001 -0.00001 -0.00000 0.07783 D59 -3.13965 0.00000 -0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 0.00000 -0.00000 0.00001 0.00000 -0.06372 D61 0.07149 0.00000 -0.00001 0.00001 0.00000 0.07150 D62 -3.13576 0.00000 -0.00001 0.00001 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00001 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00001 -0.00000 0.09642 D66 -2.97353 -0.00000 0.00000 -0.00001 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 -0.00000 0.00000 0.00000 3.02466 D69 3.05004 0.00000 0.00000 -0.00000 -0.00000 3.05004 D70 -0.04474 0.00000 -0.00001 0.00001 0.00000 -0.04474 D71 0.07886 -0.00000 -0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 -0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 -0.00000 0.00000 0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 -0.00000 0.00000 0.01086 D75 0.00815 0.00000 -0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 0.00000 3.13783 D77 -3.12291 -0.00000 -0.00002 -0.00000 -0.00002 -3.12293 D78 0.00677 -0.00000 -0.00001 0.00000 -0.00001 0.00676 D79 -3.06292 -0.00000 -0.00012 -0.00001 -0.00013 -3.06305 D80 0.07806 -0.00000 -0.00012 -0.00001 -0.00013 0.07794 D81 0.09117 -0.00000 -0.00013 -0.00001 -0.00014 0.09103 D82 -3.05103 -0.00000 -0.00012 -0.00001 -0.00013 -3.05117 D83 -3.13873 0.00000 -0.00000 0.00000 -0.00000 -3.13873 D84 0.01010 -0.00000 -0.00001 -0.00000 -0.00001 0.01008 D85 0.00347 0.00000 -0.00000 -0.00000 -0.00000 0.00346 D86 -3.13089 -0.00000 -0.00001 -0.00000 -0.00002 -3.13091 D87 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D93 3.13321 0.00000 0.00001 0.00000 0.00001 3.13322 D94 -0.00584 0.00000 0.00001 0.00000 0.00001 -0.00584 D95 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D96 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D97 3.13783 0.00000 0.00001 0.00000 0.00001 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 -0.00000 0.00000 -0.00000 0.00154 D100 -3.14080 0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 -0.00000 0.00000 -0.00000 -3.14127 D102 -0.00044 0.00000 0.00000 -0.00000 0.00000 -0.00043 D103 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000458 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-6.817111D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184798 5.343188 7.723520 2 9 0 -0.332780 7.422856 1.451170 3 9 0 2.956464 10.172035 4.812075 4 8 0 2.719894 5.928280 5.038326 5 1 0 1.770026 5.751505 5.008541 6 7 0 5.165575 6.084178 1.616199 7 7 0 4.921287 8.146227 2.518966 8 7 0 4.750166 7.190518 3.460049 9 7 0 1.883257 7.714277 8.752758 10 7 0 -0.100707 9.169683 15.948710 11 6 0 5.167446 7.431728 1.436018 12 6 0 4.895195 5.971165 2.902138 13 6 0 4.418463 7.541082 4.817350 14 6 0 2.919770 7.320825 5.137689 15 6 0 2.017160 8.107183 4.122116 16 6 0 1.204388 7.406628 3.225047 17 6 0 0.443660 8.112391 2.303410 18 6 0 0.410586 9.510712 2.296946 19 6 0 1.250626 10.169623 3.163468 20 6 0 2.056181 9.500044 4.038305 21 6 0 2.568447 7.838161 6.474818 22 6 0 2.205175 7.114604 7.599461 23 6 0 1.744223 5.491290 9.353237 24 6 0 1.633763 6.831453 9.734280 25 6 0 1.264324 7.310650 11.076046 26 6 0 1.086610 6.428557 12.150750 27 6 0 0.735356 6.902410 13.404884 28 6 0 0.556606 8.278245 13.604545 29 6 0 0.734873 9.169361 12.537018 30 6 0 1.085669 8.685212 11.287141 31 6 0 0.194124 8.770665 14.897384 32 1 0 5.361666 7.901418 0.481383 33 1 0 4.795054 5.055291 3.466213 34 1 0 1.195816 6.324235 3.179033 35 1 0 -0.316391 10.018571 1.665182 36 1 0 2.580953 8.914995 6.606243 37 1 0 1.577278 4.609406 9.956265 38 1 0 1.227777 5.360880 12.019501 39 1 0 0.600416 6.214921 14.232787 40 1 0 0.596750 10.233720 12.693945 41 1 0 1.225593 9.366187 10.455136 42 1 0 4.677853 8.588588 4.957661 43 1 0 5.001610 6.923050 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691199 5.447274 0.000000 4 O 2.799808 4.941686 4.256361 0.000000 5 H 2.776666 4.457588 4.581192 0.966636 0.000000 6 N 6.836188 5.661378 5.639537 4.209111 4.811279 7 N 6.514045 5.410053 3.636314 4.014050 4.675801 8 N 5.307629 5.470458 3.732932 2.864649 3.653741 9 N 2.602368 7.636029 4.766690 4.205561 4.229002 10 N 9.355177 14.604244 11.592051 11.725994 11.613393 11 C 7.265733 5.500254 4.878062 4.607331 5.208506 12 C 5.566536 5.616443 5.005381 3.049110 3.775163 13 C 4.273853 5.824041 3.009881 2.352679 3.202087 14 C 3.337327 4.917308 2.869977 1.410321 1.949706 15 C 4.542893 3.622772 2.371065 2.465947 2.529040 16 C 5.045320 2.347293 3.638119 2.787517 2.498045 17 C 6.330690 1.343365 4.104841 4.175086 3.827631 18 C 7.068507 2.372146 3.639329 5.067730 4.830369 19 C 6.705313 3.603313 2.372298 4.864445 4.815998 20 C 5.556690 4.088412 1.364112 3.768031 3.882626 21 C 2.816262 5.816067 2.891753 2.394596 2.672374 22 C 1.775872 6.658657 4.204978 2.869096 2.959774 23 C 1.694703 8.395687 6.633329 4.445373 4.352558 24 C 2.561587 8.533871 6.094023 4.903813 4.849481 25 C 3.994698 9.757130 7.091417 6.362679 6.285005 26 C 4.688753 10.839018 8.447847 7.314674 7.206706 27 C 6.067120 12.012621 9.458336 8.653704 8.537781 28 C 6.771412 12.215860 9.308775 9.142333 9.041466 29 C 6.317567 11.273252 8.100344 8.406860 8.332543 30 C 5.007654 10.017578 6.901956 7.022752 6.963893 31 C 8.196017 13.523864 10.550251 10.566914 10.458873 32 H 8.311773 5.796224 5.449366 5.624764 6.165805 33 H 5.002098 5.996702 5.601145 2.745895 3.466162 34 H 4.753199 2.555208 4.535667 2.436506 2.001208 35 H 8.051001 2.604575 4.542914 6.109633 5.808532 36 H 3.763383 6.106644 2.222655 3.376112 3.635646 37 H 2.427481 9.159720 7.701148 5.218344 5.081488 38 H 4.401324 10.880106 8.836433 7.161365 7.042740 39 H 6.755793 12.872440 10.486159 9.439939 9.309644 40 H 7.151526 11.626048 8.227754 9.036208 8.973978 41 H 4.956442 9.342188 5.957301 6.587409 6.559553 42 H 4.939425 6.225821 2.343433 3.304141 4.062891 43 H 3.918030 6.718732 3.901162 2.532557 3.473097 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022550 6.948120 6.042041 0.000000 10 N 15.578027 14.374488 13.543069 7.605001 0.000000 11 C 1.359544 1.320561 2.080626 8.024987 15.536800 12 C 1.318908 2.208709 1.348747 6.807346 14.331873 13 C 3.595569 2.429321 1.440551 4.684517 12.123631 14 C 4.355896 3.397804 2.486324 3.781254 11.376279 15 C 4.503853 3.317464 2.957690 4.649209 12.061616 16 C 4.475296 3.854983 3.560123 5.577733 12.911361 17 C 5.184823 4.482940 4.553422 6.620047 13.697022 18 C 5.900380 4.717790 5.056488 6.861009 13.665591 19 C 5.866151 4.240668 4.605410 6.137517 12.895286 20 C 5.215657 3.514263 3.595253 5.044297 12.108635 21 C 5.781671 4.612974 3.777324 2.381983 9.932369 22 C 6.754641 5.852601 4.859781 1.339154 8.902269 23 C 8.480503 7.990600 6.830281 2.306854 7.773969 24 C 8.884557 8.037238 7.014761 1.343506 6.862568 25 C 10.305955 9.343189 8.376690 2.437962 5.390933 26 C 11.301916 10.508396 9.462056 3.719418 4.831976 27 C 12.620200 11.729122 10.728534 4.859946 3.508643 28 C 13.029850 11.914610 11.030861 5.061413 2.592649 29 C 12.182519 10.905697 10.120760 4.213868 3.512525 30 C 10.813794 9.585581 8.770748 2.828773 4.834504 31 C 14.433378 13.265037 12.412373 6.459532 1.162509 32 H 2.151423 2.098955 3.122781 8.974965 16.452484 33 H 2.149057 3.235289 2.135708 6.595174 14.025313 34 H 4.273062 4.199342 3.669171 5.785430 13.146946 35 H 6.747874 5.627423 6.073667 7.770584 14.310357 36 H 6.292403 4.772210 4.192593 2.556567 9.723058 37 H 9.198235 8.888471 7.676600 3.343991 7.714996 38 H 11.147112 10.566945 9.434989 4.079184 5.631211 39 H 13.417752 12.633822 11.585513 5.824472 3.488063 40 H 12.681062 11.251197 10.572454 4.851356 3.494584 41 H 10.218701 8.839075 8.129415 2.461589 5.654825 42 H 4.204202 2.490417 2.050042 4.793427 11.998977 43 H 3.981906 3.228112 2.077919 4.571242 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465017 2.521894 0.000000 14 C 4.332057 3.274381 1.548294 0.000000 15 C 4.194719 3.786027 2.563216 1.569857 0.000000 16 C 4.348228 3.973271 3.589400 2.570622 1.398610 17 C 4.850755 4.975890 4.737652 3.845885 2.404916 18 C 5.262233 5.745117 5.127861 4.377377 2.807529 19 C 5.081499 5.565808 4.436186 3.846978 2.400050 20 C 4.552999 4.669460 3.166200 2.589098 1.395926 21 C 5.684144 4.654403 2.501603 1.476136 2.431357 22 C 6.845703 5.532495 3.580596 2.571671 3.621117 23 C 8.841160 7.195525 5.650441 4.743411 5.855084 24 C 9.039270 7.619395 5.695114 4.798118 5.768090 25 C 10.400921 9.043794 7.012344 6.164794 7.039770 26 C 11.509346 10.012559 8.131280 7.303399 8.254857 27 C 12.774089 11.334864 9.365838 8.561147 9.447977 28 C 13.040303 11.776565 9.626638 8.842446 9.595777 29 C 12.078878 10.971219 8.707090 7.933532 8.578057 30 C 10.736701 9.601396 7.367140 6.560582 7.248405 31 C 14.413017 13.184202 10.998364 10.236348 10.948518 32 H 1.081507 3.131058 4.451975 5.289720 4.948030 33 H 3.147669 1.080294 2.854216 3.382775 4.178630 34 H 4.476437 3.726490 3.814480 2.793124 2.177823 35 H 6.067680 6.713582 6.204270 5.459751 3.890423 36 H 5.968354 5.267090 2.909333 2.193815 2.672322 37 H 9.666924 7.913511 6.563193 5.689705 6.816541 38 H 11.481268 9.846253 8.173417 7.352792 8.398451 39 H 13.641689 12.119742 10.246299 9.451097 10.383327 40 H 12.469296 11.511971 9.159506 8.424867 8.945165 41 H 10.031193 9.057589 6.731275 5.943818 6.505291 42 H 3.738984 3.335164 1.088227 2.174969 2.830048 43 H 4.104288 2.773765 1.093287 2.151141 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401944 2.745117 2.395919 1.364770 0.000000 21 C 3.550760 4.689410 4.990832 4.258804 2.993471 22 C 4.496927 5.669803 6.089215 5.470131 4.288864 23 C 6.443187 7.632934 8.229555 7.774553 6.664527 24 C 6.548687 7.633804 7.999282 7.380091 6.304279 25 C 7.851815 8.847340 9.090750 8.413252 7.412845 26 C 8.979904 10.010933 10.346697 9.736206 8.728451 27 C 10.203103 11.171027 11.414683 10.762285 9.809438 28 C 10.436155 11.302917 11.375504 10.633677 9.759839 29 C 9.488967 10.292168 10.250891 9.440868 8.607167 30 C 8.163714 9.024839 9.053220 8.259828 7.358768 31 C 11.795113 12.613634 12.624007 11.864150 11.041686 32 H 5.005544 5.248912 5.513556 5.407308 5.112097 33 H 4.298817 5.443583 6.359365 6.229849 5.252099 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950011 4.870992 4.861626 3.898277 2.685511 37 H 7.298821 8.492478 9.167832 8.784350 7.692200 38 H 9.029289 10.128577 10.602687 10.077393 9.028755 39 H 11.088521 12.080356 12.383964 11.772522 10.809197 40 H 9.900591 10.605975 10.423770 9.553097 8.808423 41 H 7.490962 8.284568 8.200072 7.335841 6.471747 42 H 4.057579 5.019980 5.112659 4.179077 2.923889 43 H 4.455583 5.695738 6.169840 5.485820 4.179531 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433795 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471813 5.546466 4.968245 3.758878 2.422719 30 C 5.106327 4.161621 3.791413 2.479557 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228427 32 H 6.612665 7.826209 9.879494 10.032855 11.374713 33 H 4.664102 5.294523 6.644901 7.241351 8.686901 34 H 3.877923 4.602572 6.254226 6.589410 7.958676 35 H 6.017398 7.071562 9.156888 8.892197 9.919469 36 H 1.084896 2.090239 4.468540 3.875943 4.928141 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219150 4.854648 2.718949 2.747662 2.166344 39 H 8.166648 6.883727 5.063788 4.656661 3.406818 40 H 6.950096 6.186250 5.913346 4.627141 3.406991 41 H 4.470016 3.766176 4.061771 2.666666 2.147617 42 H 2.704533 3.907156 6.125400 5.930437 7.121793 43 H 2.774474 3.498902 5.240920 5.406957 6.719444 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430141 2.454117 3.719679 32 H 12.514773 13.762908 13.980272 12.975101 11.647441 33 H 9.542515 10.893584 11.451535 10.755935 9.386307 34 H 8.972988 10.252528 10.626290 9.791787 8.445576 35 H 11.171560 12.191687 12.097077 10.955508 9.814567 36 H 6.257555 7.326544 7.312980 6.216656 4.919297 37 H 2.892375 4.226071 5.273718 5.306895 4.315681 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148699 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324859 9.473228 9.583819 8.563354 7.278422 43 H 7.728775 8.978030 9.337700 8.526210 7.202061 31 32 33 34 35 31 C 0.000000 32 H 15.338845 0.000000 33 H 12.870284 4.163016 0.000000 34 H 12.012833 5.207603 3.827166 0.000000 35 H 13.300717 6.174467 7.348791 4.269267 0.000000 36 H 8.629068 6.802471 5.446039 4.514023 5.833230 37 H 6.606349 10.720649 7.257662 7.001216 10.079043 38 H 4.580097 12.516850 9.272409 8.892859 11.458205 39 H 2.671814 14.649740 11.612874 11.070317 13.162561 40 H 2.675402 13.315057 11.383888 10.304198 11.068593 41 H 4.599146 10.896256 8.953765 7.886446 8.947995 42 H 10.905735 4.580052 3.836970 4.518340 6.150426 43 H 10.711543 5.130928 2.772904 4.500454 7.253259 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615601 2.223467 0.000000 39 H 8.329292 4.671251 2.453896 0.000000 40 H 6.537295 6.331606 4.959601 4.303347 0.000000 41 H 4.105430 4.795781 4.299968 4.959029 2.482000 42 H 2.687256 7.101654 8.496511 10.406140 8.900109 43 H 3.322579 6.073732 7.688772 9.800065 9.057603 41 42 43 41 H 0.000000 42 H 6.537964 0.000000 43 H 6.687919 1.782899 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156140 0.0582936 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2348261522 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000108 -0.000062 0.000034 Rot= 1.000000 0.000001 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2726 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 945 573. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000437 -0.000000100 -0.000000100 2 9 -0.000000720 -0.000000139 0.000000480 3 9 -0.000000550 0.000000277 0.000000212 4 8 -0.000000708 -0.000000072 0.000000117 5 1 0.000000453 0.000000029 -0.000000020 6 7 -0.000000186 0.000000479 -0.000000240 7 7 -0.000001201 0.000000483 -0.000000501 8 7 0.000000016 0.000000463 -0.000000079 9 7 0.000000146 0.000000071 0.000000127 10 7 0.000001089 -0.000000398 0.000000466 11 6 -0.000000637 0.000000369 -0.000000513 12 6 -0.000001197 0.000000160 -0.000000813 13 6 -0.000000070 0.000000248 -0.000000320 14 6 -0.000000167 -0.000000035 0.000000055 15 6 -0.000000735 0.000000391 -0.000000319 16 6 -0.000000413 -0.000000094 0.000000335 17 6 -0.000000772 -0.000000217 0.000000016 18 6 -0.000001156 -0.000000033 0.000000364 19 6 -0.000000721 -0.000000014 0.000000270 20 6 -0.000000521 -0.000000301 -0.000000353 21 6 0.000000036 0.000000018 -0.000000035 22 6 0.000000202 -0.000000100 -0.000000157 23 6 0.000000490 -0.000000126 0.000000125 24 6 0.000000650 -0.000000085 -0.000000168 25 6 0.000000624 -0.000000246 0.000000212 26 6 0.000000889 -0.000000320 0.000000135 27 6 0.000001021 -0.000000427 0.000000261 28 6 0.000000836 -0.000000229 0.000000415 29 6 0.000000633 -0.000000168 0.000000150 30 6 0.000000509 -0.000000096 0.000000199 31 6 0.000001110 -0.000000436 0.000000069 32 1 -0.000000963 0.000000503 -0.000000359 33 1 -0.000000202 0.000000452 -0.000000451 34 1 -0.000000371 0.000000024 0.000000118 35 1 -0.000000928 -0.000000202 0.000000387 36 1 -0.000000172 0.000000060 -0.000000060 37 1 0.000000785 -0.000000072 -0.000000030 38 1 0.000000973 -0.000000111 0.000000123 39 1 0.000001226 -0.000000275 0.000000148 40 1 0.000000549 -0.000000330 0.000000257 41 1 0.000000303 -0.000000197 0.000000192 42 1 -0.000000472 0.000000309 -0.000000334 43 1 -0.000000113 0.000000489 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001226 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000518 RMS 0.000000092 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= 6.12D-10 DEPred=-6.82D-11 R=-8.98D+00 Trust test=-8.98D+00 RLast= 2.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00358 0.00406 0.00590 0.01019 Eigenvalues --- 0.01240 0.01503 0.01532 0.01708 0.01786 Eigenvalues --- 0.01812 0.01858 0.01919 0.02016 0.02057 Eigenvalues --- 0.02063 0.02067 0.02127 0.02132 0.02158 Eigenvalues --- 0.02169 0.02173 0.02200 0.02206 0.02225 Eigenvalues --- 0.02280 0.02303 0.02400 0.02481 0.02506 Eigenvalues --- 0.02538 0.03448 0.04390 0.04658 0.04867 Eigenvalues --- 0.05550 0.06170 0.06400 0.07219 0.07426 Eigenvalues --- 0.07904 0.08216 0.09466 0.12756 0.12868 Eigenvalues --- 0.15378 0.15664 0.15804 0.15965 0.15988 Eigenvalues --- 0.16001 0.16003 0.16007 0.16028 0.16085 Eigenvalues --- 0.16464 0.16579 0.19121 0.20477 0.22026 Eigenvalues --- 0.22501 0.22902 0.23158 0.23615 0.23844 Eigenvalues --- 0.23887 0.24347 0.24351 0.24868 0.25009 Eigenvalues --- 0.25067 0.25079 0.25257 0.25848 0.26303 Eigenvalues --- 0.27112 0.28102 0.31775 0.32987 0.34014 Eigenvalues --- 0.34336 0.34578 0.34953 0.35183 0.35318 Eigenvalues --- 0.35355 0.35382 0.35454 0.35528 0.35661 Eigenvalues --- 0.35831 0.35878 0.36314 0.36676 0.39501 Eigenvalues --- 0.39890 0.40471 0.41227 0.41712 0.42353 Eigenvalues --- 0.43510 0.43843 0.44475 0.45368 0.45788 Eigenvalues --- 0.46289 0.46513 0.46589 0.47685 0.48754 Eigenvalues --- 0.48819 0.50554 0.51462 0.52092 0.52150 Eigenvalues --- 0.53434 0.54170 0.55049 0.56509 0.58812 Eigenvalues --- 0.60729 0.65578 1.26509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.05730829D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96558 0.03442 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 -0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 -0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 -0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 -0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 0.00000 -0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 -0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 -0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 -0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 -0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 -0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 -0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 -0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 -0.00000 0.00000 0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 -0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 -0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 -0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 -0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 -0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 -0.00000 0.00000 0.00000 2.64881 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 -0.00000 0.00000 0.00000 1.78691 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 -0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25817 0.00000 -0.00000 0.00000 0.00000 2.25817 A8 1.96012 -0.00000 -0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 0.00000 -0.00000 0.00000 0.00000 2.01235 A10 2.15040 0.00000 -0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 -0.00000 -0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 -0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 -0.00000 -0.00000 -0.00000 1.87638 A17 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A18 1.91876 0.00000 -0.00000 -0.00000 -0.00000 1.91876 A19 1.88146 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 -0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 -0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 -0.00000 0.00000 0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 -0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 -0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 -0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 -0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 -0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 -0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 -0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 -0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 -0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 -0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 -0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 -0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 -0.00000 0.00000 0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 -0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 -0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 -0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 -0.00000 0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 -0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 -0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 -0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 -0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 -0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 -0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 -0.00000 -0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 -0.00000 0.00001 0.00001 -2.89654 D6 -0.80279 -0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26631 0.00000 -0.00000 0.00001 0.00001 1.26632 D8 0.00281 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 -0.00000 -0.00001 -0.00001 -0.00510 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 -0.00000 -0.00001 -0.00001 -0.00378 D13 -3.11154 -0.00000 -0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00589 0.00000 0.00000 0.00001 0.00001 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10992 0.00000 0.00000 0.00001 0.00001 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78752 -0.00000 -0.00000 0.00000 0.00000 1.78752 D21 -0.32776 0.00000 -0.00000 0.00001 0.00001 -0.32775 D22 -2.40452 -0.00000 -0.00000 0.00001 0.00001 -2.40451 D23 -1.31288 0.00000 -0.00000 0.00001 0.00001 -1.31287 D24 2.85503 0.00000 -0.00000 0.00001 0.00001 2.85504 D25 0.77827 0.00000 -0.00000 0.00001 0.00001 0.77828 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 -0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13664 0.00000 -0.00000 0.00002 0.00001 1.13666 D31 -0.96849 0.00000 -0.00000 0.00002 0.00002 -0.96847 D32 -3.02047 0.00000 -0.00000 0.00001 0.00001 -3.02046 D33 -3.05565 0.00000 -0.00000 0.00001 0.00001 -3.05564 D34 1.12240 0.00000 -0.00000 0.00001 0.00001 1.12242 D35 -0.92958 -0.00000 -0.00000 0.00001 0.00001 -0.92957 D36 -0.97081 0.00000 -0.00000 0.00001 0.00001 -0.97080 D37 -3.07594 -0.00000 -0.00000 0.00001 0.00001 -3.07592 D38 1.15526 -0.00000 -0.00000 0.00001 0.00001 1.15528 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98403 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 -0.00000 0.00000 0.00000 0.10805 D46 -3.02065 -0.00000 -0.00000 0.00000 0.00000 -3.02065 D47 -1.94748 -0.00000 -0.00000 0.00000 0.00000 -1.94748 D48 1.20701 -0.00000 -0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 -0.00000 0.00001 0.00001 2.23494 D50 -0.89376 0.00000 -0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 -0.00000 -0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 -0.00000 -0.00000 -0.00000 -0.02400 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00001 -0.00001 0.06256 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00001 -0.00001 -3.01804 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07784 D59 -3.13965 0.00000 -0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 -0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 -0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 -0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 -0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 -0.00000 0.00001 0.00001 3.02466 D69 3.05004 0.00000 0.00000 0.00001 0.00001 3.05005 D70 -0.04474 -0.00000 -0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 0.00000 -0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 -0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 -0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 0.00000 -0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 0.00000 0.00000 0.00000 0.00000 0.00815 D76 3.13783 0.00000 -0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 0.00000 0.00000 -3.06304 D80 0.07794 -0.00000 0.00000 0.00000 0.00000 0.07794 D81 0.09103 0.00000 0.00000 0.00000 0.00001 0.09104 D82 -3.05117 0.00000 0.00000 0.00000 0.00001 -3.05116 D83 -3.13873 -0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 0.00000 -3.13090 D87 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 -0.00000 0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 -0.00000 0.00000 0.00000 -0.00315 D90 3.13938 0.00000 -0.00000 0.00000 0.00000 3.13938 D91 -0.00130 0.00000 -0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 -0.00000 0.00000 -0.00000 3.13322 D94 -0.00584 0.00000 -0.00000 0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 0.00000 -0.00000 0.00000 -0.00000 3.13784 D98 -0.00253 0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 0.00000 -0.00000 0.00000 0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.563583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184791 5.343185 7.723524 2 9 0 -0.332766 7.422847 1.451157 3 9 0 2.956462 10.172028 4.812076 4 8 0 2.719884 5.928273 5.038332 5 1 0 1.770017 5.751500 5.008538 6 7 0 5.165566 6.084204 1.616189 7 7 0 4.921290 8.146243 2.518983 8 7 0 4.750160 7.190523 3.460052 9 7 0 1.883254 7.714275 8.752761 10 7 0 -0.100697 9.169689 15.948714 11 6 0 5.167450 7.431756 1.436026 12 6 0 4.895173 5.971175 2.902124 13 6 0 4.418459 7.541072 4.817357 14 6 0 2.919764 7.320817 5.137693 15 6 0 2.017161 8.107176 4.122113 16 6 0 1.204392 7.406620 3.225041 17 6 0 0.443671 8.112383 2.303399 18 6 0 0.410599 9.510704 2.296932 19 6 0 1.250637 10.169614 3.163455 20 6 0 2.056187 9.500036 4.038298 21 6 0 2.568441 7.838157 6.474820 22 6 0 2.205169 7.114601 7.599463 23 6 0 1.744217 5.491289 9.353241 24 6 0 1.633761 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076050 26 6 0 1.086617 6.428560 12.150755 27 6 0 0.735365 6.902414 13.404890 28 6 0 0.556612 8.278248 13.604549 29 6 0 0.734872 9.169364 12.537020 30 6 0 1.085666 8.685213 11.287142 31 6 0 0.194132 8.770670 14.897387 32 1 0 5.361680 7.901458 0.481399 33 1 0 4.795020 5.055294 3.466185 34 1 0 1.195819 6.324227 3.179029 35 1 0 -0.316371 10.018564 1.665160 36 1 0 2.580948 8.914990 6.606244 37 1 0 1.577270 4.609405 9.956269 38 1 0 1.227787 5.360882 12.019508 39 1 0 0.600430 6.214926 14.232795 40 1 0 0.596747 10.233722 12.693945 41 1 0 1.225586 9.366186 10.455135 42 1 0 4.677851 8.588575 4.957681 43 1 0 5.001603 6.923029 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071470 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941686 4.256362 0.000000 5 H 2.776673 4.457584 4.581192 0.966636 0.000000 6 N 6.836203 5.661348 5.639516 4.209126 4.811287 7 N 6.514047 5.410053 3.636294 4.014063 4.675810 8 N 5.307633 5.470446 3.732920 2.864657 3.653744 9 N 2.602368 7.636039 4.766688 4.205559 4.229008 10 N 9.355177 14.604262 11.592049 11.725991 11.613399 11 C 7.265742 5.500245 4.878040 4.607347 5.208517 12 C 5.566546 5.616405 5.005365 3.049116 3.775160 13 C 4.273849 5.824039 3.009883 2.352681 3.202087 14 C 3.337325 4.917307 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371066 2.465947 2.529038 16 C 5.045324 2.347293 3.638119 2.787517 2.498042 17 C 6.330696 1.343365 4.104841 4.175086 3.827628 18 C 7.068513 2.372146 3.639330 5.067730 4.830366 19 C 6.705318 3.603313 2.372298 4.864445 4.815996 20 C 5.556694 4.088412 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891753 2.394596 2.672377 22 C 1.775872 6.658664 4.204977 2.869093 2.959780 23 C 1.694703 8.395696 6.633327 4.445370 4.352565 24 C 2.561587 8.533883 6.094022 4.903810 4.849488 25 C 3.994698 9.757144 7.091415 6.362676 6.285012 26 C 4.688753 10.839035 8.447845 7.314671 7.206713 27 C 6.067120 12.012639 9.458334 8.653701 8.537788 28 C 6.771412 12.215877 9.308773 9.142330 9.041472 29 C 6.317567 11.273266 8.100343 8.406857 8.332548 30 C 5.007654 10.017591 6.901955 7.022749 6.963898 31 C 8.196017 13.523882 10.550250 10.566911 10.458879 32 H 8.311784 5.796225 5.449342 5.624783 6.165821 33 H 5.002110 5.996652 5.601132 2.745893 3.466150 34 H 4.753203 2.555207 4.535668 2.436506 2.001205 35 H 8.051010 2.604575 4.542914 6.109633 5.808530 36 H 3.763383 6.106648 2.222654 3.376111 3.635649 37 H 2.427481 9.159729 7.701147 5.218341 5.081494 38 H 4.401324 10.880123 8.836431 7.161362 7.042748 39 H 6.755793 12.872459 10.486157 9.439936 9.309652 40 H 7.151526 11.626061 8.227753 9.036205 8.973982 41 H 4.956442 9.342198 5.957301 6.587407 6.559557 42 H 4.939413 6.225827 2.343439 3.304141 4.062891 43 H 3.918025 6.718725 3.901170 2.532553 3.473095 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948111 6.042038 0.000000 10 N 15.578030 14.374473 13.543064 7.605001 0.000000 11 C 1.359544 1.320561 2.080626 8.024984 15.536791 12 C 1.318908 2.208709 1.348747 6.807349 14.331877 13 C 3.595569 2.429320 1.440551 4.684513 12.123624 14 C 4.355896 3.397805 2.486323 3.781253 11.376277 15 C 4.503834 3.317457 2.957678 4.649215 12.061623 16 C 4.475275 3.854983 3.560112 5.577740 12.911372 17 C 5.184792 4.482935 4.553408 6.620057 13.697038 18 C 5.900342 4.717775 5.056469 6.861020 13.665609 19 C 5.866113 4.240646 4.605390 6.137526 12.895301 20 C 5.215627 3.514241 3.595234 5.044305 12.108645 21 C 5.781670 4.612967 3.777321 2.381982 9.932368 22 C 6.754646 5.852596 4.859780 1.339154 8.902269 23 C 8.480516 7.990598 6.830283 2.306854 7.773969 24 C 8.884564 8.037231 7.014759 1.343506 6.862568 25 C 10.305961 9.343179 8.376687 2.437962 5.390933 26 C 11.301925 10.508387 9.462053 3.719417 4.831976 27 C 12.620207 11.729111 10.728531 4.859946 3.508643 28 C 13.029853 11.914597 11.030857 5.061413 2.592649 29 C 12.182521 10.905684 10.120755 4.213868 3.512525 30 C 10.813795 9.585568 8.770744 2.828773 4.834504 31 C 14.433381 13.265023 12.412368 6.459531 1.162509 32 H 2.151423 2.098955 3.122781 8.974960 16.452471 33 H 2.149057 3.235290 2.135708 6.595183 14.025327 34 H 4.273052 4.199350 3.669166 5.785437 13.146956 35 H 6.747831 5.627406 6.073647 7.770597 14.310382 36 H 6.292396 4.772198 4.192587 2.556566 9.723057 37 H 9.198252 8.888471 7.676603 3.343991 7.714995 38 H 11.147123 10.566938 9.434987 4.079183 5.631210 39 H 13.417761 12.633812 11.585509 5.824471 3.488062 40 H 12.681060 11.251182 10.572449 4.851355 3.494584 41 H 10.218700 8.839062 8.129411 2.461589 5.654824 42 H 4.204201 2.490415 2.050042 4.793413 11.998960 43 H 3.981907 3.228111 2.077920 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521894 0.000000 14 C 4.332059 3.274376 1.548294 0.000000 15 C 4.194708 3.786003 2.563215 1.569858 0.000000 16 C 4.348222 3.973240 3.589397 2.570622 1.398610 17 C 4.850740 4.975853 4.737650 3.845885 2.404916 18 C 5.262207 5.745078 5.127859 4.377378 2.807529 19 C 5.081467 5.565773 4.436184 3.846978 2.400050 20 C 4.552972 4.669431 3.166197 2.589098 1.395926 21 C 5.684141 4.654402 2.501601 1.476136 2.431360 22 C 6.845703 5.532498 3.580592 2.571670 3.621121 23 C 8.841167 7.195535 5.650435 4.743409 5.855088 24 C 9.039269 7.619401 5.695108 4.798117 5.768095 25 C 10.400918 9.043799 7.012338 6.164792 7.039776 26 C 11.509345 10.012566 8.131272 7.303397 8.254863 27 C 12.774086 11.334870 9.365830 8.561145 9.447984 28 C 13.040296 11.776570 9.626631 8.842444 9.595784 29 C 12.078869 10.971222 8.707085 7.933531 8.578063 30 C 10.736694 9.601399 7.367135 6.560581 7.248411 31 C 14.413009 13.184206 10.998357 10.236346 10.948525 32 H 1.081507 3.131059 4.451974 5.289723 4.948022 33 H 3.147669 1.080294 2.854216 3.382768 4.178602 34 H 4.476442 3.726464 3.814477 2.793124 2.177823 35 H 6.067649 6.713540 6.204267 5.459752 3.890424 36 H 5.968343 5.267085 2.909332 2.193815 2.672326 37 H 9.666933 7.913524 6.563188 5.689703 6.816545 38 H 11.481270 9.846261 8.173407 7.352790 8.398457 39 H 13.641687 12.119749 10.246291 9.451095 10.383334 40 H 12.469285 11.511973 9.159502 8.424866 8.945171 41 H 10.031184 9.057591 6.731272 5.943818 6.505296 42 H 3.738982 3.335164 1.088227 2.174968 2.830052 43 H 4.104287 2.773770 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432831 1.398728 0.000000 19 C 2.764067 2.371306 1.375023 0.000000 20 C 2.401943 2.745117 2.395919 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993475 22 C 4.496932 5.669810 6.089223 5.470138 4.288869 23 C 6.443193 7.632943 8.229565 7.774561 6.664533 24 C 6.548695 7.633815 7.999294 7.380100 6.304287 25 C 7.851824 8.847352 9.090764 8.413264 7.412854 26 C 8.979914 10.010947 10.346712 9.736219 8.728460 27 C 10.203114 11.171043 11.414700 10.762299 9.809447 28 C 10.436165 11.302931 11.375521 10.633691 9.759849 29 C 9.488976 10.292181 10.250906 9.440881 8.607177 30 C 8.163723 9.024851 9.053233 8.259840 7.358777 31 C 11.795123 12.613650 12.624024 11.864165 11.041696 32 H 5.005545 5.248904 5.513532 5.407276 5.112070 33 H 4.298778 5.443538 6.359322 6.229813 5.252071 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401206 2.149079 1.088826 2.173296 3.395539 36 H 3.950015 4.870996 4.861631 3.898282 2.685516 37 H 7.298828 8.492486 9.167841 8.784358 7.692205 38 H 9.029299 10.128591 10.602703 10.077405 9.028763 39 H 11.088532 12.080372 12.383982 11.772536 10.809207 40 H 9.900600 10.605987 10.423785 9.553110 8.808433 41 H 7.490969 8.284577 8.200084 7.335852 6.471756 42 H 4.057583 5.019986 5.112666 4.179082 2.923893 43 H 4.455578 5.695733 6.169838 5.485820 4.179532 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537114 2.228034 1.397653 0.000000 25 C 4.811475 3.606976 2.551165 1.471887 0.000000 26 C 6.033159 4.736673 3.022748 2.510185 1.401663 27 C 7.229221 5.992355 4.407370 3.779617 2.422798 28 C 7.421197 6.335051 5.220265 4.269945 2.798287 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161620 3.791413 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612661 7.826209 9.879500 10.032853 11.374708 33 H 4.664103 5.294530 6.644916 7.241363 8.686914 34 H 3.877926 4.602577 6.254232 6.589417 7.958684 35 H 6.017404 7.071572 9.156901 8.892212 9.919488 36 H 1.084896 2.090239 4.468539 3.875941 4.928140 37 H 4.850540 3.496398 1.081311 2.233823 2.940845 38 H 6.219148 4.854647 2.718950 2.747662 2.166344 39 H 8.166646 6.883726 5.063788 4.656661 3.406818 40 H 6.950095 6.186250 5.913346 4.627141 3.406991 41 H 4.470016 3.766177 4.061770 2.666666 2.147617 42 H 2.704525 3.907144 6.125385 5.930421 7.121776 43 H 2.774479 3.498903 5.240917 5.406956 6.719443 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514770 13.762902 13.980262 12.975089 11.647431 33 H 9.542529 10.893598 11.451548 10.755947 9.386319 34 H 8.972998 10.252538 10.626300 9.791796 8.445584 35 H 11.171581 12.191710 12.097099 10.955528 9.814585 36 H 6.257553 7.326543 7.312979 6.216656 4.919296 37 H 2.892375 4.226071 5.273718 5.306894 4.315681 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324840 9.473209 9.583802 8.563339 7.278408 43 H 7.728771 8.978027 9.337700 8.526213 7.202064 31 32 33 34 35 31 C 0.000000 32 H 15.338833 0.000000 33 H 12.870298 4.163016 0.000000 34 H 12.012842 5.207616 3.827126 0.000000 35 H 13.300741 6.174438 7.348745 4.269268 0.000000 36 H 8.629066 6.802458 5.446038 4.514026 5.833236 37 H 6.606349 10.720659 7.257680 7.001222 10.079056 38 H 4.580097 12.516851 9.272425 8.892869 11.458226 39 H 2.671814 14.649736 11.612890 11.070328 13.162585 40 H 2.675402 13.315041 11.383899 10.304206 11.068612 41 H 4.599145 10.896244 8.953774 7.886452 8.948011 42 H 10.905717 4.580049 3.836973 4.518343 6.150432 43 H 10.711543 5.130926 2.772911 4.500446 7.253257 36 37 38 39 40 36 H 0.000000 37 H 5.546900 0.000000 38 H 6.615600 2.223468 0.000000 39 H 8.329291 4.671251 2.453896 0.000000 40 H 6.537294 6.331606 4.959601 4.303347 0.000000 41 H 4.105430 4.795781 4.299968 4.959029 2.482000 42 H 2.687250 7.101640 8.496491 10.406119 8.900096 43 H 3.322587 6.073728 7.688764 9.800059 9.057609 41 42 43 41 H 0.000000 42 H 6.537953 0.000000 43 H 6.687925 1.782899 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156154 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2354348507 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000005 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1717 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1957 1840. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000299 -0.000000075 -0.000000092 2 9 -0.000000755 -0.000000177 0.000000408 3 9 -0.000000447 0.000000057 -0.000000113 4 8 -0.000000477 -0.000000155 -0.000000096 5 1 0.000000356 0.000000047 0.000000067 6 7 -0.000001113 0.000000280 -0.000000535 7 7 -0.000000254 0.000000332 -0.000000301 8 7 -0.000000925 0.000000291 -0.000000382 9 7 0.000000290 -0.000000184 -0.000000019 10 7 0.000001083 -0.000000383 0.000000475 11 6 -0.000000656 0.000000550 -0.000000469 12 6 0.000000302 0.000000368 -0.000000478 13 6 -0.000000520 0.000000329 -0.000000493 14 6 -0.000000103 0.000000318 0.000000221 15 6 -0.000000404 0.000000420 -0.000000131 16 6 -0.000000474 -0.000000023 0.000000112 17 6 -0.000000938 -0.000000251 0.000000054 18 6 -0.000000894 -0.000000169 0.000000131 19 6 -0.000000638 0.000000107 0.000000265 20 6 -0.000000924 -0.000000163 0.000000409 21 6 -0.000000075 -0.000000078 -0.000000179 22 6 0.000000160 0.000000106 -0.000000040 23 6 0.000000665 0.000000005 0.000000137 24 6 0.000000397 -0.000000166 0.000000121 25 6 0.000000571 -0.000000228 0.000000187 26 6 0.000000944 -0.000000273 0.000000027 27 6 0.000000978 -0.000000334 0.000000321 28 6 0.000000849 -0.000000286 0.000000328 29 6 0.000000653 -0.000000164 0.000000184 30 6 0.000000526 -0.000000214 0.000000176 31 6 0.000001098 -0.000000437 0.000000147 32 1 -0.000001011 0.000000483 -0.000000447 33 1 -0.000000191 0.000000460 -0.000000404 34 1 -0.000000419 0.000000030 0.000000138 35 1 -0.000001052 -0.000000213 0.000000422 36 1 -0.000000169 0.000000048 -0.000000114 37 1 0.000000787 -0.000000078 0.000000001 38 1 0.000000981 -0.000000133 0.000000118 39 1 0.000001213 -0.000000281 0.000000169 40 1 0.000000547 -0.000000328 0.000000272 41 1 0.000000312 -0.000000197 0.000000199 42 1 -0.000000394 0.000000293 -0.000000416 43 1 -0.000000178 0.000000465 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001213 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000084 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 DE= -4.18D-11 DEPred=-1.56D-11 R= 2.68D+00 Trust test= 2.68D+00 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00089 0.00337 0.00460 0.00516 0.00971 Eigenvalues --- 0.01230 0.01501 0.01535 0.01716 0.01786 Eigenvalues --- 0.01813 0.01857 0.01904 0.02016 0.02057 Eigenvalues --- 0.02063 0.02064 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02182 0.02200 0.02207 0.02222 Eigenvalues --- 0.02287 0.02313 0.02389 0.02482 0.02504 Eigenvalues --- 0.02537 0.03772 0.04541 0.04807 0.04892 Eigenvalues --- 0.05567 0.06200 0.06395 0.07308 0.07345 Eigenvalues --- 0.07879 0.08210 0.09464 0.12727 0.12885 Eigenvalues --- 0.15486 0.15665 0.15802 0.15965 0.15987 Eigenvalues --- 0.16002 0.16005 0.16007 0.16022 0.16102 Eigenvalues --- 0.16435 0.16703 0.19063 0.20431 0.22034 Eigenvalues --- 0.22585 0.22920 0.23193 0.23629 0.23867 Eigenvalues --- 0.23895 0.24346 0.24372 0.24842 0.24960 Eigenvalues --- 0.25069 0.25078 0.25210 0.25847 0.26509 Eigenvalues --- 0.27047 0.28085 0.31790 0.33072 0.34065 Eigenvalues --- 0.34336 0.34603 0.34953 0.35186 0.35318 Eigenvalues --- 0.35358 0.35387 0.35452 0.35528 0.35649 Eigenvalues --- 0.35819 0.35887 0.36325 0.36663 0.39641 Eigenvalues --- 0.39826 0.40537 0.41275 0.41712 0.42355 Eigenvalues --- 0.43508 0.43828 0.44499 0.45358 0.45688 Eigenvalues --- 0.46242 0.46520 0.46610 0.47525 0.48786 Eigenvalues --- 0.48977 0.50725 0.51491 0.52048 0.52149 Eigenvalues --- 0.53546 0.54198 0.54985 0.56519 0.59669 Eigenvalues --- 0.61531 0.65611 1.26596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.90844558D-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= 8.92477704D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55518 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 -0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 -0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25817 0.00000 0.00000 0.00000 0.00000 2.25817 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 -0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D10 -0.00510 0.00000 0.00000 0.00001 0.00001 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00378 0.00000 0.00000 0.00001 0.00001 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00001 -0.00001 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00001 -0.00001 3.10992 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78752 0.00000 0.00000 0.00001 0.00001 1.78753 D21 -0.32775 0.00000 0.00000 0.00001 0.00001 -0.32775 D22 -2.40451 0.00000 0.00000 0.00001 0.00001 -2.40451 D23 -1.31287 0.00000 0.00000 0.00000 0.00000 -1.31287 D24 2.85504 -0.00000 0.00000 0.00000 0.00000 2.85504 D25 0.77828 -0.00000 0.00000 0.00000 0.00000 0.77828 D26 0.01060 0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13666 -0.00000 0.00000 -0.00001 -0.00001 1.13665 D31 -0.96847 -0.00000 0.00000 -0.00001 -0.00001 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00001 -0.00001 -3.02047 D33 -3.05564 0.00000 0.00000 -0.00001 -0.00001 -3.05565 D34 1.12242 -0.00000 0.00000 -0.00001 -0.00001 1.12240 D35 -0.92957 -0.00000 0.00000 -0.00001 -0.00001 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00001 -0.00001 -0.97081 D37 -3.07592 -0.00000 0.00000 -0.00001 -0.00001 -3.07594 D38 1.15528 -0.00000 0.00000 -0.00001 -0.00001 1.15526 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98403 -0.00000 0.00000 -0.00000 -0.00000 1.98403 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10805 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94748 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02400 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04531 D55 0.06256 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01804 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07784 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13575 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09641 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00815 -0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06304 -0.00000 0.00000 -0.00003 -0.00003 -3.06307 D80 0.07794 -0.00000 0.00000 -0.00003 -0.00003 0.07792 D81 0.09104 -0.00000 0.00000 -0.00003 -0.00003 0.09101 D82 -3.05116 -0.00000 0.00000 -0.00003 -0.00003 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 -0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 -0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.173784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184799 5.343189 7.723522 2 9 0 -0.332770 7.422837 1.451157 3 9 0 2.956446 10.172036 4.812075 4 8 0 2.719892 5.928280 5.038331 5 1 0 1.770025 5.751502 5.008538 6 7 0 5.165573 6.084191 1.616200 7 7 0 4.921293 8.146238 2.518974 8 7 0 4.750163 7.190527 3.460053 9 7 0 1.883255 7.714277 8.752760 10 7 0 -0.100696 9.169682 15.948715 11 6 0 5.167454 7.431741 1.436024 12 6 0 4.895185 5.971175 2.902137 13 6 0 4.418458 7.541088 4.817353 14 6 0 2.919764 7.320825 5.137691 15 6 0 2.017156 8.107179 4.122112 16 6 0 1.204391 7.406619 3.225040 17 6 0 0.443664 8.112377 2.303399 18 6 0 0.410586 9.510699 2.296931 19 6 0 1.250620 10.169613 3.163455 20 6 0 2.056172 9.500040 4.038299 21 6 0 2.568440 7.838162 6.474819 22 6 0 2.205172 7.114604 7.599462 23 6 0 1.744225 5.491290 9.353239 24 6 0 1.633763 6.831454 9.734282 25 6 0 1.264326 7.310650 11.076049 26 6 0 1.086589 6.428555 12.150747 27 6 0 0.735337 6.902408 13.404882 28 6 0 0.556612 8.278245 13.604550 29 6 0 0.734902 9.169364 12.537028 30 6 0 1.085695 8.685214 11.287150 31 6 0 0.194133 8.770665 14.897389 32 1 0 5.361681 7.901434 0.481392 33 1 0 4.795036 5.055299 3.466208 34 1 0 1.195824 6.324226 3.179028 35 1 0 -0.316386 10.018554 1.665158 36 1 0 2.580943 8.914996 6.606243 37 1 0 1.577284 4.609406 9.956268 38 1 0 1.227734 5.360875 12.019493 39 1 0 0.600379 6.214917 14.232780 40 1 0 0.596799 10.233724 12.693960 41 1 0 1.225637 9.366191 10.455150 42 1 0 4.677841 8.588596 4.957665 43 1 0 5.001606 6.923059 5.505288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071468 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941686 4.256362 0.000000 5 H 2.776670 4.457585 4.581191 0.966636 0.000000 6 N 6.836190 5.661359 5.639534 4.209115 4.811276 7 N 6.514047 5.410057 3.636316 4.014058 4.675808 8 N 5.307629 5.470451 3.732932 2.864652 3.653740 9 N 2.602368 7.636040 4.766688 4.205560 4.229008 10 N 9.355177 14.604264 11.592048 11.725992 11.613400 11 C 7.265736 5.500251 4.878062 4.607339 5.208510 12 C 5.566535 5.616420 5.005378 3.049108 3.775155 13 C 4.273852 5.824038 3.009882 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465947 2.529039 16 C 5.045323 2.347293 3.638119 2.787518 2.498043 17 C 6.330695 1.343365 4.104842 4.175087 3.827629 18 C 7.068512 2.372146 3.639330 5.067731 4.830367 19 C 6.705317 3.603313 2.372298 4.864446 4.815996 20 C 5.556692 4.088413 1.364112 3.768031 3.882625 21 C 2.816262 5.816072 2.891753 2.394596 2.672377 22 C 1.775872 6.658665 4.204976 2.869093 2.959779 23 C 1.694703 8.395695 6.633327 4.445371 4.352564 24 C 2.561587 8.533882 6.094022 4.903810 4.849487 25 C 3.994698 9.757143 7.091415 6.362677 6.285012 26 C 4.688753 10.839022 8.447847 7.314671 7.206708 27 C 6.067120 12.012628 9.458336 8.653702 8.537784 28 C 6.771413 12.215878 9.308773 9.142331 9.041473 29 C 6.317567 11.273279 8.100340 8.406859 8.332553 30 C 5.007655 10.017605 6.901952 7.022751 6.963904 31 C 8.196018 13.523883 10.550249 10.566912 10.458880 32 H 8.311778 5.796228 5.449367 5.624774 6.165812 33 H 5.002094 5.996671 5.601140 2.745886 3.466146 34 H 4.753202 2.555207 4.535667 2.436506 2.001206 35 H 8.051009 2.604575 4.542914 6.109634 5.808531 36 H 3.763383 6.106649 2.222654 3.376111 3.635649 37 H 2.427481 9.159728 7.701147 5.218341 5.081493 38 H 4.401324 10.880100 8.836435 7.161362 7.042738 39 H 6.755793 12.872441 10.486159 9.439936 9.309645 40 H 7.151526 11.626083 8.227749 9.036207 8.973990 41 H 4.956443 9.342223 5.957296 6.587409 6.559567 42 H 4.939423 6.225818 2.343434 3.304142 4.062891 43 H 3.918030 6.718729 3.901163 2.532559 3.473099 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022549 6.948119 6.042039 0.000000 10 N 15.578025 14.374483 13.543064 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024987 15.536797 12 C 1.318908 2.208709 1.348747 6.807343 14.331869 13 C 3.595569 2.429320 1.440551 4.684514 12.123625 14 C 4.355895 3.397809 2.486325 3.781254 11.376278 15 C 4.503844 3.317468 2.957685 4.649215 12.061624 16 C 4.475282 3.854988 3.560116 5.577741 12.911373 17 C 5.184805 4.482943 4.553415 6.620058 13.697040 18 C 5.900360 4.717789 5.056479 6.861022 13.665611 19 C 5.866135 4.240666 4.605402 6.137527 12.895301 20 C 5.215646 3.514263 3.595247 5.044303 12.108643 21 C 5.781669 4.612975 3.777322 2.381982 9.932368 22 C 6.754640 5.852601 4.859779 1.339154 8.902270 23 C 8.480503 7.990600 6.830280 2.306854 7.773970 24 C 8.884556 8.037237 7.014758 1.343506 6.862569 25 C 10.305954 9.343187 8.376687 2.437962 5.390934 26 C 11.301919 10.508399 9.462058 3.719418 4.831976 27 C 12.620202 11.729123 10.728535 4.859947 3.508643 28 C 13.029847 11.914606 11.030858 5.061413 2.592649 29 C 12.182513 10.905690 10.120751 4.213867 3.512525 30 C 10.813788 9.585573 8.770739 2.828772 4.834504 31 C 14.433376 13.265033 12.412369 6.459532 1.162509 32 H 2.151423 2.098955 3.122781 8.974965 16.452480 33 H 2.149057 3.235289 2.135708 6.595170 14.025310 34 H 4.273050 4.199348 3.669166 5.785438 13.146958 35 H 6.747850 5.627420 6.073656 7.770599 14.310385 36 H 6.292400 4.772211 4.192591 2.556566 9.723058 37 H 9.198236 8.888471 7.676598 3.343991 7.714996 38 H 11.147119 10.566952 9.434996 4.079185 5.631210 39 H 13.417757 12.633826 11.585516 5.824472 3.488063 40 H 12.681053 11.251186 10.572442 4.851354 3.494584 41 H 10.218691 8.839063 8.129402 2.461587 5.654825 42 H 4.204202 2.490414 2.050042 4.793422 11.998970 43 H 3.981908 3.228109 2.077920 4.571237 11.838327 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521894 0.000000 14 C 4.332061 3.274377 1.548294 0.000000 15 C 4.194718 3.786014 2.563215 1.569858 0.000000 16 C 4.348227 3.973251 3.589397 2.570622 1.398610 17 C 4.850751 4.975869 4.737649 3.845886 2.404916 18 C 5.262225 5.745096 5.127858 4.377378 2.807529 19 C 5.081491 5.565791 4.436183 3.846978 2.400049 20 C 4.552995 4.669448 3.166198 2.589098 1.395926 21 C 5.684145 4.654400 2.501602 1.476136 2.431361 22 C 6.845704 5.532491 3.580594 2.571670 3.621121 23 C 8.841162 7.195523 5.650438 4.743410 5.855088 24 C 9.039270 7.619393 5.695111 4.798117 5.768095 25 C 10.400921 9.043791 7.012341 6.164793 7.039776 26 C 11.509350 10.012561 8.131282 7.303399 8.254860 27 C 12.774091 11.334865 9.365839 8.561147 9.447981 28 C 13.040301 11.776562 9.626633 8.842445 9.595784 29 C 12.078872 10.971212 8.707080 7.933531 8.578067 30 C 10.736695 9.601388 7.367130 6.560580 7.248415 31 C 14.413014 13.184198 10.998358 10.236347 10.948526 32 H 1.081507 3.131058 4.451975 5.289724 4.948032 33 H 3.147669 1.080293 2.854217 3.382767 4.178612 34 H 4.476438 3.726471 3.814476 2.793124 2.177823 35 H 6.067668 6.713558 6.204266 5.459752 3.890423 36 H 5.968354 5.267086 2.909331 2.193815 2.672327 37 H 9.666926 7.913510 6.563191 5.689704 6.816545 38 H 11.481276 9.846260 8.173424 7.352793 8.398452 39 H 13.641694 12.119746 10.246303 9.451097 10.383330 40 H 12.469287 11.511961 9.159492 8.424865 8.945177 41 H 10.031183 9.057577 6.731259 5.943816 6.505304 42 H 3.738982 3.335165 1.088227 2.174968 2.830046 43 H 4.104287 2.773771 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401944 2.745117 2.395920 1.364770 0.000000 21 C 3.550764 4.689415 4.990838 4.258808 2.993474 22 C 4.496933 5.669810 6.089224 5.470138 4.288868 23 C 6.443193 7.632942 8.229564 7.774560 6.664531 24 C 6.548695 7.633815 7.999294 7.380100 6.304284 25 C 7.851824 8.847353 9.090765 8.413263 7.412852 26 C 8.979907 10.010938 10.346704 9.736213 8.728455 27 C 10.203108 11.171035 11.414693 10.762294 9.809443 28 C 10.436166 11.302933 11.375523 10.633691 9.759847 29 C 9.488984 10.292192 10.250916 9.440886 8.607177 30 C 8.163731 9.024862 9.053245 8.259846 7.358778 31 C 11.795125 12.613651 12.624026 11.864165 11.041694 32 H 5.005548 5.248913 5.513551 5.407303 5.112095 33 H 4.298791 5.443555 6.359339 6.229828 5.252083 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401206 2.149079 1.088826 2.173297 3.395539 36 H 3.950016 4.870998 4.861633 3.898283 2.685516 37 H 7.298827 8.492485 9.167841 8.784357 7.692203 38 H 9.029286 10.128574 10.602687 10.077395 9.028757 39 H 11.088522 12.080359 12.383970 11.772527 10.809201 40 H 9.900613 10.606004 10.423802 9.553121 8.808435 41 H 7.490985 8.284599 8.200105 7.335865 6.471760 42 H 4.057575 5.019977 5.112656 4.179073 2.923886 43 H 4.455581 5.695736 6.169838 5.485818 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992357 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748971 6.625306 5.700066 4.228427 32 H 6.612667 7.826210 9.879497 10.032856 11.374713 33 H 4.664097 5.294518 6.644898 7.241348 8.686898 34 H 3.877927 4.602578 6.254231 6.589418 7.958685 35 H 6.017406 7.071573 9.156901 8.892213 9.919489 36 H 1.084896 2.090239 4.468540 3.875942 4.928141 37 H 4.850541 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854649 2.718948 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766176 4.061772 2.666666 2.147617 42 H 2.704530 3.907152 6.125396 5.930432 7.121787 43 H 2.774473 3.498899 5.240918 5.406953 6.719439 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514776 13.762910 13.980269 12.975095 11.647436 33 H 9.542517 10.893585 11.451532 10.755928 9.386300 34 H 8.972991 10.252533 10.626302 9.791804 8.445593 35 H 11.171572 12.191702 12.097102 10.955542 9.814599 36 H 6.257556 7.326545 7.312979 6.216654 4.919294 37 H 2.892373 4.226070 5.273719 5.306896 4.315683 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324860 9.473227 9.583812 8.563341 7.278408 43 H 7.728778 8.978032 9.337694 8.526196 7.202046 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870281 4.163015 0.000000 34 H 12.012844 5.207609 3.827136 0.000000 35 H 13.300744 6.174458 7.348763 4.269268 0.000000 36 H 8.629067 6.802470 5.446034 4.514028 5.833238 37 H 6.606350 10.720652 7.257660 7.001221 10.079056 38 H 4.580096 12.516857 9.272416 8.892856 11.458208 39 H 2.671814 14.649745 11.612878 11.070318 13.162570 40 H 2.675402 13.315047 11.383878 10.304219 11.068635 41 H 4.599145 10.896247 8.953753 7.886468 8.948037 42 H 10.905728 4.580049 3.836973 4.518336 6.150422 43 H 10.711536 5.130926 2.772913 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223463 0.000000 39 H 8.329294 4.671249 2.453895 0.000000 40 H 6.537291 6.331608 4.959601 4.303347 0.000000 41 H 4.105425 4.795784 4.299968 4.959029 2.482000 42 H 2.687253 7.101650 8.496519 10.406143 8.900091 43 H 3.322578 6.073730 7.688783 9.800071 9.057584 41 42 43 41 H 0.000000 42 H 6.537944 0.000000 43 H 6.687897 1.782899 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156147 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2348570010 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000017 -0.000010 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3340 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3208 998. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000411 -0.000000128 -0.000000038 2 9 -0.000000696 -0.000000126 0.000000422 3 9 -0.000000557 0.000000179 0.000000090 4 8 -0.000000395 -0.000000060 -0.000000035 5 1 0.000000237 0.000000039 0.000000044 6 7 -0.000000356 0.000000398 -0.000000384 7 7 -0.000000968 0.000000351 -0.000000510 8 7 -0.000000232 0.000000384 -0.000000203 9 7 0.000000249 -0.000000065 -0.000000082 10 7 0.000001109 -0.000000397 0.000000432 11 6 -0.000000714 0.000000594 -0.000000444 12 6 -0.000000810 0.000000316 -0.000000597 13 6 -0.000000247 0.000000163 -0.000000324 14 6 -0.000000045 0.000000256 -0.000000034 15 6 -0.000000590 0.000000089 0.000000028 16 6 -0.000000510 0.000000020 0.000000142 17 6 -0.000000789 -0.000000284 0.000000089 18 6 -0.000000974 -0.000000051 0.000000376 19 6 -0.000000727 0.000000006 0.000000246 20 6 -0.000000647 -0.000000083 -0.000000240 21 6 -0.000000079 -0.000000090 -0.000000199 22 6 0.000000117 0.000000165 0.000000076 23 6 0.000000548 -0.000000040 0.000000017 24 6 0.000000505 -0.000000171 0.000000078 25 6 0.000000637 -0.000000180 0.000000161 26 6 0.000000906 -0.000000271 0.000000046 27 6 0.000001004 -0.000000251 0.000000318 28 6 0.000000878 -0.000000310 0.000000314 29 6 0.000000604 -0.000000210 0.000000239 30 6 0.000000533 -0.000000236 0.000000165 31 6 0.000001067 -0.000000433 0.000000149 32 1 -0.000000956 0.000000478 -0.000000423 33 1 -0.000000234 0.000000382 -0.000000388 34 1 -0.000000404 0.000000014 0.000000157 35 1 -0.000001026 -0.000000206 0.000000402 36 1 -0.000000161 0.000000078 -0.000000059 37 1 0.000000787 -0.000000110 -0.000000008 38 1 0.000000989 -0.000000154 0.000000118 39 1 0.000001223 -0.000000284 0.000000169 40 1 0.000000543 -0.000000323 0.000000270 41 1 0.000000301 -0.000000180 0.000000165 42 1 -0.000000407 0.000000302 -0.000000350 43 1 -0.000000125 0.000000425 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001223 RMS 0.000000442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000054 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= 4.23D-11 DEPred=-1.17D-11 R=-3.60D+00 Trust test=-3.60D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00096 0.00345 0.00450 0.00518 0.00952 Eigenvalues --- 0.01234 0.01512 0.01537 0.01708 0.01786 Eigenvalues --- 0.01813 0.01860 0.01925 0.02016 0.02051 Eigenvalues --- 0.02063 0.02064 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02183 0.02200 0.02206 0.02226 Eigenvalues --- 0.02285 0.02312 0.02411 0.02481 0.02502 Eigenvalues --- 0.02544 0.03627 0.04600 0.04881 0.05107 Eigenvalues --- 0.05562 0.06188 0.06405 0.07247 0.07375 Eigenvalues --- 0.07880 0.08211 0.09487 0.12824 0.12911 Eigenvalues --- 0.15535 0.15654 0.15793 0.15963 0.15988 Eigenvalues --- 0.16002 0.16006 0.16006 0.16008 0.16116 Eigenvalues --- 0.16406 0.16597 0.19047 0.20424 0.22037 Eigenvalues --- 0.22651 0.22922 0.23214 0.23622 0.23848 Eigenvalues --- 0.23895 0.24359 0.24399 0.24797 0.24924 Eigenvalues --- 0.25071 0.25099 0.25196 0.25847 0.26419 Eigenvalues --- 0.27090 0.28178 0.31796 0.33170 0.34065 Eigenvalues --- 0.34333 0.34610 0.34951 0.35185 0.35316 Eigenvalues --- 0.35358 0.35385 0.35453 0.35529 0.35632 Eigenvalues --- 0.35805 0.35900 0.36281 0.36622 0.39748 Eigenvalues --- 0.39977 0.40517 0.41193 0.41708 0.42358 Eigenvalues --- 0.43473 0.43749 0.44510 0.45348 0.45639 Eigenvalues --- 0.46254 0.46511 0.46621 0.47330 0.48802 Eigenvalues --- 0.49133 0.50796 0.51512 0.52149 0.52206 Eigenvalues --- 0.53582 0.54197 0.55014 0.56501 0.59537 Eigenvalues --- 0.60054 0.65601 1.26528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.29348577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.55776595D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55518 0.00000 0.00000 0.00000 0.00000 2.55518 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25817 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12041 0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90973 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 -0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00281 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13734 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10992 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78753 -0.00000 0.00000 0.00000 0.00000 1.78753 D21 -0.32775 0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40451 0.00000 0.00000 0.00000 0.00000 -2.40450 D23 -1.31287 0.00000 0.00000 0.00000 0.00000 -1.31287 D24 2.85504 0.00000 0.00000 0.00000 0.00000 2.85504 D25 0.77828 0.00000 0.00000 0.00000 0.00000 0.77828 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00001 0.00001 1.13665 D31 -0.96848 0.00000 0.00000 0.00001 0.00001 -0.96848 D32 -3.02047 0.00000 0.00000 0.00001 0.00001 -3.02046 D33 -3.05565 0.00000 0.00000 0.00001 0.00001 -3.05565 D34 1.12240 -0.00000 0.00000 0.00001 0.00001 1.12241 D35 -0.92958 0.00000 0.00000 0.00001 0.00001 -0.92958 D36 -0.97081 0.00000 0.00000 0.00001 0.00001 -0.97080 D37 -3.07594 -0.00000 0.00000 0.00001 0.00001 -3.07593 D38 1.15526 -0.00000 0.00000 0.00001 0.00001 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13387 D41 1.98403 0.00000 0.00000 0.00000 0.00000 1.98403 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 -0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02400 D54 3.04531 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13575 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10156 D65 0.09641 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00003 0.00003 -3.06304 D80 0.07792 0.00000 0.00000 0.00003 0.00003 0.07795 D81 0.09101 0.00000 0.00000 0.00003 0.00003 0.09104 D82 -3.05119 0.00000 0.00000 0.00003 0.00003 -3.05116 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.798062D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184790 5.343186 7.723523 2 9 0 -0.332767 7.422850 1.451154 3 9 0 2.956459 10.172031 4.812077 4 8 0 2.719883 5.928276 5.038332 5 1 0 1.770016 5.751502 5.008537 6 7 0 5.165565 6.084195 1.616193 7 7 0 4.921298 8.146237 2.518982 8 7 0 4.750160 7.190521 3.460053 9 7 0 1.883254 7.714276 8.752761 10 7 0 -0.100696 9.169685 15.948716 11 6 0 5.167456 7.431747 1.436027 12 6 0 4.895171 5.971172 2.902129 13 6 0 4.418457 7.541076 4.817356 14 6 0 2.919762 7.320820 5.137692 15 6 0 2.017159 8.107178 4.122112 16 6 0 1.204391 7.406623 3.225039 17 6 0 0.443670 8.112385 2.303397 18 6 0 0.410599 9.510707 2.296929 19 6 0 1.250636 10.169617 3.163454 20 6 0 2.056185 9.500039 4.038298 21 6 0 2.568440 7.838159 6.474820 22 6 0 2.205169 7.114602 7.599463 23 6 0 1.744217 5.491290 9.353240 24 6 0 1.633761 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076050 26 6 0 1.086622 6.428559 12.150756 27 6 0 0.735370 6.902413 13.404891 28 6 0 0.556612 8.278246 13.604550 29 6 0 0.734868 9.169362 12.537020 30 6 0 1.085662 8.685212 11.287142 31 6 0 0.194133 8.770667 14.897389 32 1 0 5.361689 7.901445 0.481399 33 1 0 4.795013 5.055293 3.466193 34 1 0 1.195818 6.324230 3.179028 35 1 0 -0.316369 10.018567 1.665155 36 1 0 2.580947 8.914992 6.606243 37 1 0 1.577272 4.609406 9.956268 38 1 0 1.227796 5.360882 12.019509 39 1 0 0.600439 6.214924 14.232797 40 1 0 0.596739 10.233719 12.693945 41 1 0 1.225578 9.366185 10.455135 42 1 0 4.677847 8.588581 4.957674 43 1 0 5.001602 6.923039 5.505287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071471 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799804 4.941687 4.256362 0.000000 5 H 2.776672 4.457586 4.581191 0.966635 0.000000 6 N 6.836197 5.661350 5.639523 4.209121 4.811282 7 N 6.514048 5.410059 3.636305 4.014064 4.675812 8 N 5.307630 5.470447 3.732925 2.864655 3.653742 9 N 2.602368 7.636042 4.766688 4.205559 4.229009 10 N 9.355177 14.604266 11.592050 11.725991 11.613399 11 C 7.265740 5.500251 4.878050 4.607346 5.208517 12 C 5.566540 5.616407 5.005369 3.049111 3.775156 13 C 4.273850 5.824038 3.009882 2.352681 3.202087 14 C 3.337325 4.917308 2.869978 1.410321 1.949706 15 C 4.542897 3.622771 2.371065 2.465948 2.529039 16 C 5.045325 2.347293 3.638119 2.787518 2.498043 17 C 6.330698 1.343365 4.104842 4.175087 3.827629 18 C 7.068515 2.372146 3.639330 5.067731 4.830368 19 C 6.705320 3.603313 2.372298 4.864446 4.815997 20 C 5.556694 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816073 2.891752 2.394595 2.672377 22 C 1.775872 6.658666 4.204976 2.869093 2.959780 23 C 1.694703 8.395698 6.633327 4.445370 4.352565 24 C 2.561587 8.533886 6.094021 4.903809 4.849488 25 C 3.994698 9.757147 7.091415 6.362676 6.285012 26 C 4.688753 10.839039 8.447845 7.314670 7.206714 27 C 6.067120 12.012643 9.458334 8.653701 8.537789 28 C 6.771412 12.215880 9.308774 9.142330 9.041473 29 C 6.317567 11.273268 8.100343 8.406857 8.332548 30 C 5.007654 10.017593 6.901955 7.022749 6.963898 31 C 8.196017 13.523885 10.550250 10.566911 10.458879 32 H 8.311783 5.796232 5.449354 5.624782 6.165821 33 H 5.002100 5.996652 5.601133 2.745885 3.466142 34 H 4.753204 2.555207 4.535667 2.436507 2.001206 35 H 8.051012 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106649 2.222653 3.376111 3.635649 37 H 2.427481 9.159732 7.701146 5.218340 5.081494 38 H 4.401324 10.880129 8.836430 7.161361 7.042749 39 H 6.755793 12.872465 10.486157 9.439936 9.309653 40 H 7.151526 11.626062 8.227754 9.036205 8.973982 41 H 4.956442 9.342198 5.957302 6.587407 6.559556 42 H 4.939417 6.225822 2.343435 3.304141 4.062891 43 H 3.918026 6.718727 3.901166 2.532556 3.473097 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022551 6.948115 6.042038 0.000000 10 N 15.578028 14.374478 13.543064 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024986 15.536795 12 C 1.318908 2.208709 1.348747 6.807345 14.331873 13 C 3.595569 2.429320 1.440551 4.684513 12.123625 14 C 4.355896 3.397809 2.486324 3.781253 11.376278 15 C 4.503837 3.317465 2.957681 4.649216 12.061625 16 C 4.475276 3.854989 3.560113 5.577742 12.911374 17 C 5.184795 4.482943 4.553410 6.620060 13.697041 18 C 5.900346 4.717784 5.056472 6.861023 13.665614 19 C 5.866120 4.240657 4.605394 6.137529 12.895305 20 C 5.215633 3.514253 3.595239 5.044305 12.108646 21 C 5.781669 4.612972 3.777321 2.381982 9.932369 22 C 6.754643 5.852599 4.859780 1.339154 8.902269 23 C 8.480510 7.990599 6.830280 2.306854 7.773969 24 C 8.884560 8.037234 7.014758 1.343506 6.862568 25 C 10.305957 9.343183 8.376687 2.437962 5.390933 26 C 11.301919 10.508389 9.462052 3.719417 4.831976 27 C 12.620202 11.729114 10.728529 4.859946 3.508643 28 C 13.029851 11.914602 11.030857 5.061413 2.592649 29 C 12.182520 10.905690 10.120757 4.213868 3.512525 30 C 10.813795 9.585575 8.770745 2.828773 4.834504 31 C 14.433379 13.265028 12.412369 6.459532 1.162509 32 H 2.151423 2.098955 3.122781 8.974963 16.452476 33 H 2.149057 3.235289 2.135708 6.595175 14.025319 34 H 4.273050 4.199354 3.669166 5.785438 13.146957 35 H 6.747835 5.627414 6.073649 7.770601 14.310388 36 H 6.292397 4.772205 4.192589 2.556566 9.723059 37 H 9.198245 8.888471 7.676600 3.343991 7.714995 38 H 11.147116 10.566938 9.434984 4.079183 5.631210 39 H 13.417755 12.633814 11.585507 5.824471 3.488062 40 H 12.681061 11.251190 10.572451 4.851356 3.494584 41 H 10.218701 8.839070 8.129414 2.461589 5.654825 42 H 4.204201 2.490413 2.050041 4.793417 11.998965 43 H 3.981909 3.228109 2.077921 4.571240 11.838330 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521894 0.000000 14 C 4.332062 3.274375 1.548294 0.000000 15 C 4.194714 3.786005 2.563214 1.569858 0.000000 16 C 4.348227 3.973241 3.589397 2.570623 1.398610 17 C 4.850748 4.975855 4.737649 3.845886 2.404916 18 C 5.262216 5.745081 5.127858 4.377378 2.807529 19 C 5.081478 5.565777 4.436182 3.846978 2.400049 20 C 4.552983 4.669435 3.166196 2.589098 1.395926 21 C 5.684144 4.654400 2.501601 1.476136 2.431361 22 C 6.845704 5.532494 3.580592 2.571670 3.621122 23 C 8.841165 7.195528 5.650436 4.743409 5.855090 24 C 9.039270 7.619396 5.695109 4.798117 5.768096 25 C 10.400920 9.043795 7.012339 6.164793 7.039778 26 C 11.509345 10.012560 8.131272 7.303397 8.254865 27 C 12.774086 11.334865 9.365830 8.561145 9.447986 28 C 13.040299 11.776566 9.626632 8.842445 9.595785 29 C 12.078874 10.971220 8.707087 7.933532 8.578064 30 C 10.736698 9.601397 7.367137 6.560581 7.248412 31 C 14.413012 13.184202 10.998358 10.236347 10.948527 32 H 1.081507 3.131059 4.451974 5.289726 4.948029 33 H 3.147669 1.080293 2.854217 3.382764 4.178601 34 H 4.476444 3.726464 3.814477 2.793124 2.177823 35 H 6.067658 6.713543 6.204265 5.459752 3.890423 36 H 5.968348 5.267084 2.909331 2.193815 2.672326 37 H 9.666930 7.913517 6.563188 5.689703 6.816546 38 H 11.481267 9.846254 8.173406 7.352789 8.398460 39 H 13.641686 12.119743 10.246290 9.451095 10.383336 40 H 12.469291 11.511972 9.159504 8.424867 8.945172 41 H 10.031190 9.057590 6.731275 5.943819 6.505297 42 H 3.738981 3.335165 1.088227 2.174968 2.830048 43 H 4.104287 2.773772 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745117 2.395920 1.364770 0.000000 21 C 3.550764 4.689416 4.990838 4.258809 2.993475 22 C 4.496934 5.669812 6.089225 5.470139 4.288869 23 C 6.443195 7.632946 8.229567 7.774563 6.664533 24 C 6.548697 7.633818 7.999297 7.380103 6.304287 25 C 7.851826 8.847355 9.090768 8.413267 7.412855 26 C 8.979917 10.010952 10.346717 9.736222 8.728460 27 C 10.203117 11.171047 11.414705 10.762303 9.809448 28 C 10.436167 11.302935 11.375525 10.633694 9.759850 29 C 9.488977 10.292184 10.250909 9.440883 8.607178 30 C 8.163724 9.024853 9.053236 8.259842 7.358777 31 C 11.795125 12.613653 12.624029 11.864169 11.041697 32 H 5.005551 5.248913 5.513544 5.407290 5.112083 33 H 4.298776 5.443537 6.359322 6.229813 5.252071 34 H 1.083405 2.128369 3.398280 3.845809 3.400638 35 H 3.401206 2.149079 1.088826 2.173297 3.395539 36 H 3.950016 4.870998 4.861633 3.898283 2.685516 37 H 7.298829 8.492489 9.167844 8.784359 7.692205 38 H 9.029303 10.128596 10.602708 10.077409 9.028764 39 H 11.088536 12.080377 12.383988 11.772540 10.809208 40 H 9.900601 10.605988 10.423787 9.553113 8.808433 41 H 7.490969 8.284578 8.200086 7.335854 6.471756 42 H 4.057578 5.019981 5.112659 4.179076 2.923888 43 H 4.455580 5.695735 6.169837 5.485818 4.179530 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537114 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736673 3.022747 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220265 4.269945 2.798287 29 C 6.471813 5.546467 4.968245 3.758878 2.422719 30 C 5.106327 4.161621 3.791413 2.479557 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612665 7.826211 9.879500 10.032855 11.374711 33 H 4.664098 5.294522 6.644906 7.241354 8.686905 34 H 3.877927 4.602578 6.254233 6.589419 7.958686 35 H 6.017406 7.071575 9.156905 8.892217 9.919493 36 H 1.084896 2.090239 4.468540 3.875942 4.928141 37 H 4.850540 3.496398 1.081311 2.233823 2.940845 38 H 6.219148 4.854647 2.718950 2.747662 2.166344 39 H 8.166647 6.883727 5.063788 4.656661 3.406818 40 H 6.950096 6.186250 5.913346 4.627141 3.406991 41 H 4.470017 3.766177 4.061770 2.666666 2.147617 42 H 2.704527 3.907147 6.125390 5.930426 7.121781 43 H 2.774476 3.498900 5.240916 5.406953 6.719440 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514771 13.762904 13.980266 12.975095 11.647437 33 H 9.542519 10.893588 11.451539 10.755940 9.386312 34 H 8.973000 10.252540 10.626301 9.791796 8.445584 35 H 11.171588 12.191717 12.097105 10.955533 9.814589 36 H 6.257554 7.326543 7.312980 6.216657 4.919298 37 H 2.892375 4.226071 5.273717 5.306894 4.315680 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324844 9.473213 9.583807 8.563345 7.278413 43 H 7.728766 8.978023 9.337696 8.526209 7.202061 31 32 33 34 35 31 C 0.000000 32 H 15.338838 0.000000 33 H 12.870289 4.163016 0.000000 34 H 12.012844 5.207618 3.827123 0.000000 35 H 13.300747 6.174450 7.348745 4.269268 0.000000 36 H 8.629067 6.802464 5.446034 4.514027 5.833238 37 H 6.606348 10.720657 7.257669 7.001223 10.079060 38 H 4.580096 12.516849 9.272413 8.892872 11.458234 39 H 2.671814 14.649737 11.612878 11.070331 13.162593 40 H 2.675402 13.315049 11.383893 10.304206 11.068616 41 H 4.599145 10.896251 8.953769 7.886452 8.948014 42 H 10.905723 4.580047 3.836974 4.518339 6.150425 43 H 10.711538 5.130925 2.772916 4.500449 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615600 2.223469 0.000000 39 H 8.329291 4.671251 2.453896 0.000000 40 H 6.537296 6.331605 4.959601 4.303347 0.000000 41 H 4.105432 4.795780 4.299968 4.959029 2.482000 42 H 2.687251 7.101644 8.496494 10.406123 8.900102 43 H 3.322582 6.073727 7.688760 9.800055 9.057606 41 42 43 41 H 0.000000 42 H 6.537960 0.000000 43 H 6.687923 1.782899 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156151 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2351154061 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000022 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2629 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2662. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1957 1840. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000357 -0.000000073 -0.000000057 2 9 -0.000000754 -0.000000168 0.000000389 3 9 -0.000000513 0.000000134 -0.000000048 4 8 -0.000000221 -0.000000031 -0.000000155 5 1 0.000000057 -0.000000007 0.000000055 6 7 -0.000000752 0.000000321 -0.000000406 7 7 -0.000000560 0.000000414 -0.000000400 8 7 -0.000000605 0.000000294 -0.000000394 9 7 0.000000273 -0.000000112 -0.000000045 10 7 0.000001114 -0.000000412 0.000000394 11 6 -0.000000744 0.000000534 -0.000000398 12 6 -0.000000183 0.000000339 -0.000000535 13 6 -0.000000403 0.000000309 -0.000000360 14 6 -0.000000088 0.000000265 -0.000000031 15 6 -0.000000445 0.000000111 0.000000030 16 6 -0.000000491 -0.000000019 0.000000137 17 6 -0.000000795 -0.000000151 0.000000166 18 6 -0.000000869 -0.000000126 0.000000264 19 6 -0.000000782 0.000000036 0.000000172 20 6 -0.000000786 -0.000000064 0.000000126 21 6 -0.000000120 0.000000029 -0.000000127 22 6 0.000000109 0.000000090 0.000000060 23 6 0.000000610 -0.000000042 0.000000043 24 6 0.000000487 -0.000000166 0.000000113 25 6 0.000000602 -0.000000216 0.000000149 26 6 0.000000914 -0.000000240 0.000000088 27 6 0.000000994 -0.000000322 0.000000218 28 6 0.000000872 -0.000000289 0.000000284 29 6 0.000000660 -0.000000216 0.000000204 30 6 0.000000504 -0.000000186 0.000000180 31 6 0.000001049 -0.000000386 0.000000266 32 1 -0.000000979 0.000000477 -0.000000463 33 1 -0.000000210 0.000000422 -0.000000430 34 1 -0.000000407 -0.000000030 0.000000134 35 1 -0.000001035 -0.000000204 0.000000427 36 1 -0.000000175 0.000000052 -0.000000058 37 1 0.000000777 -0.000000107 0.000000022 38 1 0.000000981 -0.000000177 0.000000103 39 1 0.000001209 -0.000000308 0.000000192 40 1 0.000000547 -0.000000293 0.000000276 41 1 0.000000322 -0.000000176 0.000000180 42 1 -0.000000393 0.000000311 -0.000000374 43 1 -0.000000131 0.000000383 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001209 RMS 0.000000434 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 0.000000031 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 28 DE= -3.64D-11 DEPred=-5.80D-12 R= 6.27D+00 Trust test= 6.27D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00342 0.00464 0.00503 0.00964 Eigenvalues --- 0.01252 0.01502 0.01540 0.01713 0.01786 Eigenvalues --- 0.01813 0.01857 0.01955 0.02016 0.02053 Eigenvalues --- 0.02062 0.02064 0.02127 0.02132 0.02169 Eigenvalues --- 0.02170 0.02173 0.02200 0.02207 0.02215 Eigenvalues --- 0.02287 0.02316 0.02403 0.02482 0.02501 Eigenvalues --- 0.02556 0.03728 0.04606 0.04892 0.05023 Eigenvalues --- 0.05553 0.06177 0.06417 0.07256 0.07375 Eigenvalues --- 0.07889 0.08211 0.09489 0.12815 0.12881 Eigenvalues --- 0.15467 0.15637 0.15820 0.15967 0.15987 Eigenvalues --- 0.15991 0.16003 0.16006 0.16008 0.16113 Eigenvalues --- 0.16371 0.16623 0.19059 0.20498 0.22035 Eigenvalues --- 0.22592 0.22924 0.23224 0.23605 0.23822 Eigenvalues --- 0.23902 0.24344 0.24417 0.24790 0.24912 Eigenvalues --- 0.25072 0.25108 0.25204 0.25848 0.26334 Eigenvalues --- 0.27108 0.28134 0.31819 0.33214 0.34069 Eigenvalues --- 0.34342 0.34592 0.34952 0.35187 0.35313 Eigenvalues --- 0.35356 0.35372 0.35454 0.35529 0.35637 Eigenvalues --- 0.35807 0.35908 0.36320 0.36532 0.39645 Eigenvalues --- 0.40106 0.40524 0.41061 0.41702 0.42360 Eigenvalues --- 0.43387 0.43674 0.44540 0.45370 0.45691 Eigenvalues --- 0.46296 0.46521 0.46613 0.47268 0.48813 Eigenvalues --- 0.49233 0.50797 0.51516 0.52089 0.52148 Eigenvalues --- 0.53575 0.54194 0.54770 0.56380 0.57011 Eigenvalues --- 0.59931 0.65676 1.26420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.27929983D-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= 8.38935697D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55518 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78753 0.00000 0.00000 0.00000 0.00000 1.78753 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40450 0.00000 0.00000 0.00000 0.00000 -2.40450 D23 -1.31287 0.00000 0.00000 0.00000 0.00000 -1.31287 D24 2.85504 -0.00000 0.00000 0.00000 0.00000 2.85504 D25 0.77828 0.00000 0.00000 0.00000 0.00000 0.77828 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98403 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10805 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02400 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04531 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10156 0.00000 0.00000 0.00000 0.00000 0.10156 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09641 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 -0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06304 -0.00000 0.00000 -0.00005 -0.00005 -3.06309 D80 0.07795 -0.00000 0.00000 -0.00005 -0.00005 0.07790 D81 0.09104 -0.00000 0.00000 -0.00005 -0.00005 0.09099 D82 -3.05116 -0.00000 0.00000 -0.00005 -0.00005 -3.05120 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.394410D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184803 5.343187 7.723524 2 9 0 -0.332773 7.422827 1.451163 3 9 0 2.956444 10.172033 4.812074 4 8 0 2.719898 5.928277 5.038334 5 1 0 1.770032 5.751497 5.008540 6 7 0 5.165572 6.084202 1.616193 7 7 0 4.921294 8.146246 2.518975 8 7 0 4.750163 7.190531 3.460050 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100698 9.169686 15.948714 11 6 0 5.167454 7.431753 1.436023 12 6 0 4.895182 5.971181 2.902130 13 6 0 4.418459 7.541089 4.817352 14 6 0 2.919767 7.320823 5.137692 15 6 0 2.017156 8.107174 4.122113 16 6 0 1.204390 7.406613 3.225044 17 6 0 0.443662 8.112369 2.303403 18 6 0 0.410582 9.510690 2.296933 19 6 0 1.250616 10.169607 3.163455 20 6 0 2.056171 9.500035 4.038299 21 6 0 2.568443 7.838161 6.474820 22 6 0 2.205175 7.114603 7.599463 23 6 0 1.744227 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734282 25 6 0 1.264326 7.310650 11.076049 26 6 0 1.086571 6.428554 12.150743 27 6 0 0.735318 6.902408 13.404877 28 6 0 0.556611 8.278247 13.604549 29 6 0 0.734919 9.169367 12.537031 30 6 0 1.085712 8.685216 11.287153 31 6 0 0.194131 8.770668 14.897387 32 1 0 5.361683 7.901449 0.481393 33 1 0 4.795031 5.055304 3.466198 34 1 0 1.195825 6.324219 3.179033 35 1 0 -0.316392 10.018544 1.665161 36 1 0 2.580945 8.914994 6.606243 37 1 0 1.577288 4.609405 9.956270 38 1 0 1.227700 5.360873 12.019487 39 1 0 0.600345 6.214916 14.232773 40 1 0 0.596829 10.233728 12.693965 41 1 0 1.225667 9.366193 10.455156 42 1 0 4.677842 8.588597 4.957665 43 1 0 5.001610 6.923060 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457585 4.581192 0.966635 0.000000 6 N 6.836196 5.661355 5.639527 4.209118 4.811278 7 N 6.514050 5.410063 3.636310 4.014063 4.675811 8 N 5.307632 5.470450 3.732928 2.864654 3.653741 9 N 2.602368 7.636036 4.766688 4.205559 4.229008 10 N 9.355178 14.604258 11.592048 11.725992 11.613399 11 C 7.265741 5.500255 4.878056 4.607344 5.208514 12 C 5.566540 5.616412 5.005372 3.049109 3.775154 13 C 4.273854 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529039 16 C 5.045321 2.347293 3.638119 2.787518 2.498043 17 C 6.330692 1.343365 4.104842 4.175087 3.827629 18 C 7.068510 2.372146 3.639330 5.067731 4.830368 19 C 6.705316 3.603313 2.372298 4.864446 4.815997 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891752 2.394595 2.672378 22 C 1.775872 6.658662 4.204976 2.869093 2.959779 23 C 1.694703 8.395689 6.633327 4.445370 4.352562 24 C 2.561587 8.533877 6.094021 4.903810 4.849486 25 C 3.994698 9.757138 7.091415 6.362677 6.285011 26 C 4.688753 10.839010 8.447848 7.314671 7.206705 27 C 6.067121 12.012616 9.458336 8.653701 8.537781 28 C 6.771413 12.215872 9.308772 9.142331 9.041472 29 C 6.317568 11.273280 8.100338 8.406858 8.332555 30 C 5.007655 10.017606 6.901950 7.022750 6.963906 31 C 8.196018 13.523877 10.550248 10.566912 10.458879 32 H 8.311783 5.796237 5.449360 5.624780 6.165818 33 H 5.002099 5.996658 5.601134 2.745883 3.466140 34 H 4.753199 2.555207 4.535667 2.436507 2.001205 35 H 8.051006 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106649 2.222653 3.376111 3.635650 37 H 2.427481 9.159722 7.701146 5.218340 5.081491 38 H 4.401324 10.880083 8.836437 7.161362 7.042733 39 H 6.755793 12.872425 10.486160 9.439936 9.309640 40 H 7.151527 11.626088 8.227746 9.036206 8.973994 41 H 4.956443 9.342231 5.957293 6.587409 6.559572 42 H 4.939423 6.225820 2.343433 3.304142 4.062891 43 H 3.918033 6.718729 3.901163 2.532558 3.473099 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022551 6.948118 6.042040 0.000000 10 N 15.578028 14.374481 13.543066 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536796 12 C 1.318908 2.208709 1.348748 6.807345 14.331873 13 C 3.595569 2.429320 1.440551 4.684515 12.123627 14 C 4.355895 3.397810 2.486324 3.781253 11.376278 15 C 4.503840 3.317469 2.957683 4.649214 12.061621 16 C 4.475280 3.854992 3.560115 5.577738 12.911369 17 C 5.184800 4.482947 4.553413 6.620055 13.697035 18 C 5.900352 4.717790 5.056475 6.861018 13.665606 19 C 5.866126 4.240663 4.605398 6.137525 12.895299 20 C 5.215638 3.514259 3.595243 5.044302 12.108642 21 C 5.781669 4.612974 3.777322 2.381982 9.932368 22 C 6.754642 5.852602 4.859781 1.339154 8.902269 23 C 8.480510 7.990603 6.830283 2.306854 7.773970 24 C 8.884561 8.037238 7.014761 1.343506 6.862569 25 C 10.305958 9.343188 8.376690 2.437962 5.390934 26 C 11.301928 10.508403 9.462065 3.719419 4.831976 27 C 12.620209 11.729126 10.728541 4.859947 3.508643 28 C 13.029851 11.914605 11.030859 5.061413 2.592649 29 C 12.182513 10.905685 10.120749 4.213867 3.512525 30 C 10.813787 9.585569 8.770737 2.828772 4.834504 31 C 14.433379 13.265031 12.412370 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595173 14.025317 34 H 4.273051 4.199355 3.669167 5.785434 13.146954 35 H 6.747842 5.627420 6.073653 7.770596 14.310379 36 H 6.292398 4.772207 4.192589 2.556566 9.723057 37 H 9.198243 8.888474 7.676602 3.343991 7.714997 38 H 11.147132 10.566961 9.435007 4.079186 5.631210 39 H 13.417767 12.633832 11.585524 5.824473 3.488062 40 H 12.681049 11.251178 10.572437 4.851353 3.494584 41 H 10.218687 8.839055 8.129396 2.461585 5.654825 42 H 4.204201 2.490412 2.050041 4.793421 11.998969 43 H 3.981909 3.228108 2.077921 4.571241 11.838331 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521894 0.000000 14 C 4.332062 3.274375 1.548294 0.000000 15 C 4.194718 3.786008 2.563214 1.569858 0.000000 16 C 4.348230 3.973245 3.589397 2.570622 1.398610 17 C 4.850753 4.975861 4.737649 3.845886 2.404916 18 C 5.262223 5.745087 5.127858 4.377378 2.807529 19 C 5.081485 5.565782 4.436182 3.846979 2.400049 20 C 4.552990 4.669440 3.166196 2.589098 1.395926 21 C 5.684145 4.654400 2.501602 1.476136 2.431361 22 C 6.845705 5.532494 3.580595 2.571670 3.621120 23 C 8.841166 7.195529 5.650441 4.743410 5.855086 24 C 9.039272 7.619397 5.695113 4.798117 5.768093 25 C 10.400923 9.043796 7.012343 6.164793 7.039775 26 C 11.509355 10.012570 8.131288 7.303399 8.254856 27 C 12.774096 11.334873 9.365844 8.561147 9.447978 28 C 13.040301 11.776566 9.626635 8.842445 9.595782 29 C 12.078868 10.971212 8.707078 7.933530 8.578066 30 C 10.736692 9.601388 7.367127 6.560579 7.248415 31 C 14.413014 13.184202 10.998360 10.236346 10.948524 32 H 1.081507 3.131059 4.451974 5.289726 4.948033 33 H 3.147669 1.080293 2.854217 3.382763 4.178604 34 H 4.476445 3.726467 3.814477 2.793124 2.177823 35 H 6.067666 6.713549 6.204265 5.459752 3.890423 36 H 5.968351 5.267084 2.909330 2.193815 2.672327 37 H 9.666931 7.913516 6.563193 5.689704 6.816543 38 H 11.481286 9.846273 8.173434 7.352795 8.398447 39 H 13.641701 12.119757 10.246311 9.451098 10.383325 40 H 12.469280 11.511958 9.159487 8.424863 8.945178 41 H 10.031177 9.057573 6.731252 5.943814 6.505306 42 H 3.738981 3.335165 1.088227 2.174968 2.830046 43 H 4.104287 2.773773 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089222 5.470137 4.288867 23 C 6.443189 7.632938 8.229560 7.774558 6.664530 24 C 6.548691 7.633811 7.999290 7.380098 6.304283 25 C 7.851820 8.847348 9.090760 8.413261 7.412851 26 C 8.979899 10.010928 10.346695 9.736207 8.728452 27 C 10.203101 11.171026 11.414684 10.762288 9.809440 28 C 10.436162 11.302928 11.375518 10.633688 9.759846 29 C 9.488984 10.292192 10.250917 9.440887 8.607177 30 C 8.163732 9.024863 9.053246 8.259847 7.358778 31 C 11.795121 12.613646 12.624021 11.864162 11.041692 32 H 5.005554 5.248918 5.513551 5.407298 5.112090 33 H 4.298780 5.443542 6.359327 6.229817 5.252075 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401206 2.149079 1.088826 2.173297 3.395539 36 H 3.950016 4.870998 4.861633 3.898283 2.685516 37 H 7.298823 8.492481 9.167837 8.784355 7.692202 38 H 9.029276 10.128560 10.602675 10.077388 9.028754 39 H 11.088513 12.080346 12.383958 11.772520 10.809197 40 H 9.900615 10.606009 10.423806 9.553123 8.808436 41 H 7.490989 8.284605 8.200112 7.335870 6.471762 42 H 4.057577 5.019978 5.112657 4.179074 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471810 5.546466 4.968247 3.758878 2.422719 30 C 5.106324 4.161620 3.791415 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612667 7.826212 9.879501 10.032858 11.374714 33 H 4.664096 5.294521 6.644905 7.241353 8.686904 34 H 3.877926 4.602575 6.254227 6.589413 7.958680 35 H 6.017405 7.071571 9.156896 8.892209 9.919484 36 H 1.084896 2.090239 4.468540 3.875942 4.928141 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219154 4.854651 2.718948 2.747663 2.166344 39 H 8.166650 6.883728 5.063787 4.656661 3.406818 40 H 6.950092 6.186248 5.913348 4.627141 3.406991 41 H 4.470011 3.766175 4.061773 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121788 43 H 2.774474 3.498903 5.240923 5.406958 6.719444 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762914 13.980269 12.975091 11.647432 33 H 9.542527 10.893595 11.451538 10.755931 9.386301 34 H 8.972982 10.252524 10.626297 9.791804 8.445593 35 H 11.171560 12.191691 12.097096 10.955542 9.814601 36 H 6.257558 7.326546 7.312979 6.216653 4.919293 37 H 2.892373 4.226070 5.273720 5.306898 4.315684 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324865 9.473232 9.583812 8.563336 7.278403 43 H 7.728789 8.978042 9.337699 8.526195 7.202045 31 32 33 34 35 31 C 0.000000 32 H 15.338840 0.000000 33 H 12.870288 4.163016 0.000000 34 H 12.012840 5.207619 3.827126 0.000000 35 H 13.300738 6.174458 7.348750 4.269267 0.000000 36 H 8.629066 6.802467 5.446032 4.514027 5.833238 37 H 6.606351 10.720657 7.257667 7.001217 10.079052 38 H 4.580096 12.516867 9.272431 8.892844 11.458193 39 H 2.671814 14.649751 11.612891 11.070307 13.162555 40 H 2.675402 13.315040 11.383878 10.304222 11.068640 41 H 4.599145 10.896240 8.953751 7.886473 8.948045 42 H 10.905727 4.580047 3.836974 4.518338 6.150423 43 H 10.711540 5.130925 2.772917 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615607 2.223461 0.000000 39 H 8.329296 4.671249 2.453895 0.000000 40 H 6.537289 6.331610 4.959600 4.303347 0.000000 41 H 4.105422 4.795785 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496528 10.406150 8.900082 43 H 3.322579 6.073734 7.688800 9.800084 9.057579 41 42 43 41 H 0.000000 42 H 6.537933 0.000000 43 H 6.687889 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350136537 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000038 -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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2121. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1950 48. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2121. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2534 1385. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000386 -0.000000041 -0.000000034 2 9 -0.000000738 -0.000000151 0.000000372 3 9 -0.000000600 0.000000124 -0.000000044 4 8 -0.000000103 0.000000088 -0.000000102 5 1 -0.000000025 0.000000019 0.000000037 6 7 -0.000000507 0.000000455 -0.000000476 7 7 -0.000000752 0.000000350 -0.000000444 8 7 -0.000000410 0.000000354 -0.000000283 9 7 0.000000268 -0.000000095 -0.000000016 10 7 0.000001128 -0.000000414 0.000000370 11 6 -0.000000771 0.000000490 -0.000000449 12 6 -0.000000517 0.000000400 -0.000000480 13 6 -0.000000309 0.000000223 -0.000000310 14 6 -0.000000161 0.000000131 -0.000000044 15 6 -0.000000488 0.000000049 0.000000055 16 6 -0.000000550 -0.000000006 0.000000084 17 6 -0.000000755 -0.000000192 0.000000219 18 6 -0.000000882 -0.000000123 0.000000316 19 6 -0.000000785 -0.000000019 0.000000218 20 6 -0.000000627 0.000000050 -0.000000016 21 6 -0.000000089 -0.000000045 -0.000000140 22 6 0.000000139 0.000000098 0.000000032 23 6 0.000000582 -0.000000056 0.000000001 24 6 0.000000452 -0.000000133 0.000000111 25 6 0.000000652 -0.000000153 0.000000122 26 6 0.000000896 -0.000000214 0.000000081 27 6 0.000001021 -0.000000209 0.000000257 28 6 0.000000900 -0.000000332 0.000000233 29 6 0.000000603 -0.000000273 0.000000262 30 6 0.000000529 -0.000000265 0.000000157 31 6 0.000001023 -0.000000388 0.000000290 32 1 -0.000000960 0.000000473 -0.000000450 33 1 -0.000000234 0.000000342 -0.000000391 34 1 -0.000000406 -0.000000021 0.000000135 35 1 -0.000001056 -0.000000180 0.000000393 36 1 -0.000000180 0.000000072 -0.000000045 37 1 0.000000780 -0.000000136 0.000000026 38 1 0.000001001 -0.000000203 0.000000098 39 1 0.000001220 -0.000000302 0.000000200 40 1 0.000000533 -0.000000294 0.000000278 41 1 0.000000301 -0.000000171 0.000000153 42 1 -0.000000399 0.000000330 -0.000000358 43 1 -0.000000111 0.000000367 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001220 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000025 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= 1.77D-11 DEPred=-5.39D-12 R=-3.29D+00 Trust test=-3.29D+00 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00355 0.00457 0.00525 0.00955 Eigenvalues --- 0.01248 0.01506 0.01537 0.01714 0.01786 Eigenvalues --- 0.01814 0.01860 0.01927 0.02016 0.02059 Eigenvalues --- 0.02063 0.02070 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02178 0.02200 0.02207 0.02228 Eigenvalues --- 0.02286 0.02314 0.02405 0.02482 0.02500 Eigenvalues --- 0.02557 0.03719 0.04614 0.04892 0.05094 Eigenvalues --- 0.05549 0.06174 0.06406 0.07260 0.07384 Eigenvalues --- 0.07884 0.08204 0.09459 0.12734 0.12903 Eigenvalues --- 0.15484 0.15631 0.15806 0.15964 0.15987 Eigenvalues --- 0.15992 0.16003 0.16006 0.16009 0.16108 Eigenvalues --- 0.16339 0.16700 0.19039 0.20466 0.22034 Eigenvalues --- 0.22606 0.22916 0.23205 0.23601 0.23815 Eigenvalues --- 0.23919 0.24351 0.24424 0.24779 0.24913 Eigenvalues --- 0.25071 0.25128 0.25197 0.25848 0.26293 Eigenvalues --- 0.27049 0.28166 0.31828 0.33157 0.34032 Eigenvalues --- 0.34331 0.34595 0.34951 0.35189 0.35313 Eigenvalues --- 0.35356 0.35373 0.35452 0.35530 0.35629 Eigenvalues --- 0.35806 0.35904 0.36273 0.36508 0.39631 Eigenvalues --- 0.39994 0.40560 0.41008 0.41712 0.42358 Eigenvalues --- 0.43355 0.43662 0.44515 0.45331 0.45568 Eigenvalues --- 0.46295 0.46525 0.46608 0.47170 0.48816 Eigenvalues --- 0.49145 0.50874 0.51501 0.52081 0.52144 Eigenvalues --- 0.53597 0.54203 0.54602 0.55917 0.56658 Eigenvalues --- 0.59877 0.65612 1.26396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-9.74103432D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.28578050D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00001 -0.00001 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78753 0.00000 0.00000 0.00000 0.00000 1.78753 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40450 0.00000 0.00000 0.00000 0.00000 -2.40450 D23 -1.31287 0.00000 0.00000 0.00000 0.00000 -1.31287 D24 2.85504 0.00000 0.00000 0.00000 0.00000 2.85504 D25 0.77828 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98403 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10156 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09641 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06309 0.00000 0.00000 0.00006 0.00006 -3.06302 D80 0.07790 0.00000 0.00000 0.00006 0.00006 0.07796 D81 0.09099 0.00000 0.00000 0.00006 0.00006 0.09106 D82 -3.05120 0.00000 0.00000 0.00006 0.00006 -3.05114 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00001 -0.00001 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00068 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.865901D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184787 5.343187 7.723522 2 9 0 -0.332768 7.422859 1.451154 3 9 0 2.956465 10.172031 4.812078 4 8 0 2.719880 5.928276 5.038331 5 1 0 1.770013 5.751505 5.008537 6 7 0 5.165563 6.084188 1.616194 7 7 0 4.921303 8.146232 2.518981 8 7 0 4.750160 7.190516 3.460053 9 7 0 1.883254 7.714277 8.752760 10 7 0 -0.100698 9.169682 15.948716 11 6 0 5.167459 7.431739 1.436027 12 6 0 4.895167 5.971166 2.902130 13 6 0 4.418457 7.541073 4.817355 14 6 0 2.919762 7.320821 5.137692 15 6 0 2.017160 8.107181 4.122112 16 6 0 1.204390 7.406628 3.225039 17 6 0 0.443670 8.112392 2.303397 18 6 0 0.410603 9.510714 2.296930 19 6 0 1.250642 10.169622 3.163455 20 6 0 2.056188 9.500042 4.038299 21 6 0 2.568440 7.838159 6.474820 22 6 0 2.205168 7.114603 7.599462 23 6 0 1.744215 5.491290 9.353239 24 6 0 1.633760 6.831454 9.734282 25 6 0 1.264325 7.310651 11.076050 26 6 0 1.086640 6.428560 12.150760 27 6 0 0.735388 6.902413 13.404895 28 6 0 0.556611 8.278245 13.604550 29 6 0 0.734850 9.169359 12.537016 30 6 0 1.085644 8.685210 11.287138 31 6 0 0.194132 8.770665 14.897389 32 1 0 5.361695 7.901437 0.481399 33 1 0 4.795005 5.055288 3.466194 34 1 0 1.195814 6.324235 3.179028 35 1 0 -0.316364 10.018576 1.665157 36 1 0 2.580949 8.914992 6.606243 37 1 0 1.577267 4.609407 9.956267 38 1 0 1.227830 5.360885 12.019516 39 1 0 0.600471 6.214926 14.232804 40 1 0 0.596706 10.233716 12.693938 41 1 0 1.225546 9.366183 10.455128 42 1 0 4.677848 8.588578 4.957671 43 1 0 5.001601 6.923037 5.505288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071472 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799804 4.941688 4.256362 0.000000 5 H 2.776672 4.457587 4.581191 0.966635 0.000000 6 N 6.836195 5.661353 5.639525 4.209120 4.811281 7 N 6.514048 5.410063 3.636309 4.014064 4.675814 8 N 5.307629 5.470449 3.732926 2.864655 3.653742 9 N 2.602368 7.636041 4.766688 4.205559 4.229008 10 N 9.355176 14.604264 11.592051 11.725991 11.613398 11 C 7.265740 5.500255 4.878054 4.607346 5.208518 12 C 5.566538 5.616409 5.005370 3.049110 3.775154 13 C 4.273849 5.824038 3.009881 2.352681 3.202087 14 C 3.337325 4.917308 2.869977 1.410321 1.949706 15 C 4.542897 3.622772 2.371065 2.465948 2.529040 16 C 5.045326 2.347293 3.638119 2.787519 2.498045 17 C 6.330698 1.343365 4.104842 4.175088 3.827631 18 C 7.068516 2.372146 3.639330 5.067732 4.830369 19 C 6.705320 3.603313 2.372298 4.864446 4.815998 20 C 5.556694 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816072 2.891752 2.394595 2.672377 22 C 1.775872 6.658666 4.204976 2.869093 2.959779 23 C 1.694703 8.395699 6.633327 4.445370 4.352564 24 C 2.561587 8.533886 6.094021 4.903809 4.849487 25 C 3.994698 9.757146 7.091416 6.362676 6.285011 26 C 4.688753 10.839046 8.447844 7.314671 7.206716 27 C 6.067120 12.012649 9.458334 8.653701 8.537791 28 C 6.771412 12.215879 9.308775 9.142330 9.041471 29 C 6.317566 11.273261 8.100345 8.406857 8.332544 30 C 5.007654 10.017585 6.901957 7.022749 6.963894 31 C 8.196017 13.523884 10.550252 10.566911 10.458878 32 H 8.311782 5.796238 5.449358 5.624782 6.165822 33 H 5.002096 5.996652 5.601133 2.745882 3.466139 34 H 4.753204 2.555207 4.535667 2.436508 2.001207 35 H 8.051013 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635648 37 H 2.427481 9.159732 7.701146 5.218341 5.081493 38 H 4.401323 10.880141 8.836428 7.161361 7.042754 39 H 6.755793 12.872474 10.486156 9.439936 9.309656 40 H 7.151525 11.626049 8.227757 9.036205 8.973977 41 H 4.956441 9.342183 5.957305 6.587407 6.559550 42 H 4.939418 6.225820 2.343433 3.304142 4.062891 43 H 3.918026 6.718728 3.901164 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022551 6.948117 6.042038 0.000000 10 N 15.578028 14.374481 13.543065 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024987 15.536797 12 C 1.318908 2.208709 1.348748 6.807344 14.331873 13 C 3.595569 2.429320 1.440551 4.684513 12.123626 14 C 4.355896 3.397810 2.486324 3.781253 11.376278 15 C 4.503839 3.317469 2.957682 4.649216 12.061625 16 C 4.475279 3.854993 3.560115 5.577742 12.911373 17 C 5.184798 4.482947 4.553412 6.620059 13.697041 18 C 5.900350 4.717789 5.056473 6.861023 13.665613 19 C 5.866123 4.240661 4.605396 6.137528 12.895305 20 C 5.215636 3.514258 3.595241 5.044304 12.108646 21 C 5.781670 4.612974 3.777322 2.381983 9.932369 22 C 6.754642 5.852601 4.859779 1.339154 8.902270 23 C 8.480508 7.990600 6.830280 2.306854 7.773968 24 C 8.884559 8.037235 7.014758 1.343506 6.862568 25 C 10.305956 9.343185 8.376687 2.437962 5.390933 26 C 11.301915 10.508387 9.462048 3.719417 4.831976 27 C 12.620198 11.729113 10.728526 4.859946 3.508643 28 C 13.029850 11.914604 11.030858 5.061413 2.592649 29 C 12.182523 10.905696 10.120761 4.213869 3.512525 30 C 10.813797 9.585581 8.770750 2.828774 4.834504 31 C 14.433379 13.265031 12.412370 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974965 16.452479 33 H 2.149057 3.235289 2.135708 6.595172 14.025316 34 H 4.273052 4.199357 3.669167 5.785437 13.146956 35 H 6.747839 5.627419 6.073651 7.770601 14.310387 36 H 6.292398 4.772207 4.192589 2.556567 9.723060 37 H 9.198243 8.888472 7.676599 3.343991 7.714993 38 H 11.147108 10.566933 9.434976 4.079182 5.631210 39 H 13.417749 12.633811 11.585502 5.824471 3.488062 40 H 12.681067 11.251199 10.572458 4.851357 3.494584 41 H 10.218707 8.839079 8.129422 2.461591 5.654825 42 H 4.204201 2.490412 2.050041 4.793419 11.998968 43 H 3.981910 3.228108 2.077921 4.571239 11.838330 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521894 0.000000 14 C 4.332063 3.274375 1.548294 0.000000 15 C 4.194718 3.786006 2.563214 1.569858 0.000000 16 C 4.348231 3.973243 3.589397 2.570623 1.398610 17 C 4.850753 4.975857 4.737649 3.845886 2.404916 18 C 5.262221 5.745083 5.127857 4.377378 2.807529 19 C 5.081483 5.565778 4.436182 3.846978 2.400049 20 C 4.552988 4.669437 3.166196 2.589098 1.395926 21 C 5.684145 4.654399 2.501601 1.476136 2.431361 22 C 6.845705 5.532493 3.580593 2.571670 3.621122 23 C 8.841165 7.195526 5.650436 4.743409 5.855090 24 C 9.039270 7.619395 5.695109 4.798117 5.768096 25 C 10.400921 9.043794 7.012339 6.164793 7.039778 26 C 11.509342 10.012555 8.131268 7.303396 8.254867 27 C 12.774085 11.334861 9.365827 8.561145 9.447987 28 C 13.040301 11.776565 9.626633 8.842445 9.595785 29 C 12.078879 10.971222 8.707091 7.933533 8.578062 30 C 10.736703 9.601399 7.367142 6.560582 7.248409 31 C 14.413014 13.184202 10.998359 10.236347 10.948527 32 H 1.081507 3.131059 4.451974 5.289727 4.948034 33 H 3.147669 1.080293 2.854217 3.382762 4.178601 34 H 4.476447 3.726465 3.814477 2.793124 2.177823 35 H 6.067664 6.713545 6.204265 5.459752 3.890423 36 H 5.968350 5.267084 2.909331 2.193814 2.672326 37 H 9.666930 7.913514 6.563189 5.689704 6.816546 38 H 11.481261 9.846245 8.173399 7.352788 8.398463 39 H 13.641683 12.119736 10.246285 9.451094 10.383339 40 H 12.469299 11.511977 9.159512 8.424868 8.945169 41 H 10.031198 9.057596 6.731284 5.943820 6.505292 42 H 3.738980 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773774 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550764 4.689415 4.990838 4.258808 2.993474 22 C 4.496933 5.669812 6.089225 5.470139 4.288869 23 C 6.443195 7.632946 8.229568 7.774563 6.664533 24 C 6.548697 7.633818 7.999297 7.380103 6.304287 25 C 7.851826 8.847355 9.090768 8.413267 7.412855 26 C 8.979920 10.010957 10.346722 9.736226 8.728462 27 C 10.203120 11.171052 11.414710 10.762306 9.809450 28 C 10.436167 11.302934 11.375525 10.633694 9.759850 29 C 9.488973 10.292178 10.250904 9.440880 8.607176 30 C 8.163719 9.024846 9.053230 8.259839 7.358775 31 C 11.795124 12.613652 12.624029 11.864169 11.041697 32 H 5.005555 5.248919 5.513550 5.407296 5.112089 33 H 4.298776 5.443538 6.359323 6.229814 5.252072 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898282 2.685515 37 H 7.298829 8.492489 9.167844 8.784360 7.692205 38 H 9.029310 10.128606 10.602718 10.077415 9.028766 39 H 11.088541 12.080385 12.383996 11.772545 10.809210 40 H 9.900593 10.605978 10.423778 9.553107 8.808431 41 H 7.490960 8.284566 8.200074 7.335846 6.471752 42 H 4.057577 5.019979 5.112657 4.179074 2.923887 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537114 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033158 4.736673 3.022748 2.510185 1.401663 27 C 7.229221 5.992356 4.407370 3.779617 2.422798 28 C 7.421199 6.335052 5.220265 4.269945 2.798287 29 C 6.471814 5.546467 4.968244 3.758878 2.422719 30 C 5.106328 4.161622 3.791412 2.479557 1.402105 31 C 8.800374 7.748970 6.625304 5.700065 4.228426 32 H 6.612667 7.826212 9.879500 10.032856 11.374713 33 H 4.664096 5.294520 6.644902 7.241351 8.686902 34 H 3.877926 4.602577 6.254233 6.589418 7.958685 35 H 6.017406 7.071574 9.156905 8.892217 9.919493 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233822 2.940844 38 H 6.219146 4.854646 2.718951 2.747662 2.166344 39 H 8.166646 6.883726 5.063788 4.656661 3.406818 40 H 6.950098 6.186251 5.913345 4.627141 3.406991 41 H 4.470020 3.766178 4.061769 2.666666 2.147617 42 H 2.704528 3.907149 6.125391 5.930428 7.121783 43 H 2.774475 3.498900 5.240915 5.406952 6.719439 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514769 13.762903 13.980268 12.975100 11.647442 33 H 9.542512 10.893582 11.451537 10.755941 9.386312 34 H 8.973003 10.252543 10.626300 9.791791 8.445578 35 H 11.171594 12.191723 12.097105 10.955526 9.814582 36 H 6.257553 7.326543 7.312981 6.216659 4.919300 37 H 2.892375 4.226071 5.273716 5.306892 4.315679 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148699 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324841 9.473211 9.583810 8.563353 7.278422 43 H 7.728760 8.978017 9.337696 8.526214 7.202066 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870287 4.163016 0.000000 34 H 12.012842 5.207622 3.827123 0.000000 35 H 13.300746 6.174457 7.348745 4.269267 0.000000 36 H 8.629069 6.802467 5.446033 4.514026 5.833237 37 H 6.606347 10.720657 7.257665 7.001222 10.079061 38 H 4.580096 12.516844 9.272403 8.892879 11.458245 39 H 2.671814 14.649734 11.612870 11.070336 13.162602 40 H 2.675402 13.315057 11.383896 10.304198 11.068604 41 H 4.599145 10.896260 8.953773 7.886442 8.948000 42 H 10.905726 4.580046 3.836974 4.518339 6.150423 43 H 10.711538 5.130925 2.772917 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615598 2.223471 0.000000 39 H 8.329290 4.671251 2.453896 0.000000 40 H 6.537299 6.331603 4.959601 4.303347 0.000000 41 H 4.105436 4.795778 4.299968 4.959029 2.482000 42 H 2.687252 7.101646 8.496487 10.406119 8.900114 43 H 3.322581 6.073727 7.688747 9.800046 9.057615 41 42 43 41 H 0.000000 42 H 6.537973 0.000000 43 H 6.687934 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156150 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349783878 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000052 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2326 1651. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3407 2708. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.94D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000371 -0.000000040 -0.000000044 2 9 -0.000000772 -0.000000179 0.000000371 3 9 -0.000000550 0.000000167 -0.000000021 4 8 -0.000000107 0.000000088 -0.000000155 5 1 -0.000000077 -0.000000037 0.000000040 6 7 -0.000000629 0.000000401 -0.000000422 7 7 -0.000000664 0.000000438 -0.000000373 8 7 -0.000000489 0.000000341 -0.000000426 9 7 0.000000248 -0.000000062 0.000000003 10 7 0.000001129 -0.000000427 0.000000350 11 6 -0.000000775 0.000000433 -0.000000399 12 6 -0.000000357 0.000000347 -0.000000474 13 6 -0.000000328 0.000000320 -0.000000338 14 6 -0.000000126 0.000000125 -0.000000118 15 6 -0.000000475 0.000000023 0.000000037 16 6 -0.000000484 -0.000000053 0.000000176 17 6 -0.000000719 -0.000000087 0.000000231 18 6 -0.000000888 -0.000000106 0.000000305 19 6 -0.000000867 0.000000013 0.000000122 20 6 -0.000000675 -0.000000035 0.000000032 21 6 -0.000000117 0.000000115 -0.000000072 22 6 0.000000109 -0.000000008 0.000000058 23 6 0.000000588 -0.000000086 0.000000025 24 6 0.000000543 -0.000000145 0.000000057 25 6 0.000000610 -0.000000207 0.000000133 26 6 0.000000893 -0.000000228 0.000000139 27 6 0.000001001 -0.000000354 0.000000155 28 6 0.000000880 -0.000000288 0.000000261 29 6 0.000000675 -0.000000233 0.000000198 30 6 0.000000500 -0.000000165 0.000000181 31 6 0.000001024 -0.000000351 0.000000344 32 1 -0.000000969 0.000000482 -0.000000459 33 1 -0.000000209 0.000000382 -0.000000444 34 1 -0.000000396 -0.000000049 0.000000120 35 1 -0.000001017 -0.000000193 0.000000422 36 1 -0.000000187 0.000000047 -0.000000032 37 1 0.000000775 -0.000000105 0.000000022 38 1 0.000000976 -0.000000189 0.000000097 39 1 0.000001205 -0.000000318 0.000000203 40 1 0.000000548 -0.000000273 0.000000279 41 1 0.000000329 -0.000000170 0.000000182 42 1 -0.000000405 0.000000311 -0.000000353 43 1 -0.000000121 0.000000354 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001205 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000023 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= 2.27D-12 DEPred=-7.87D-12 R=-2.89D-01 Trust test=-2.89D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00087 0.00355 0.00460 0.00502 0.00955 Eigenvalues --- 0.01242 0.01504 0.01534 0.01716 0.01786 Eigenvalues --- 0.01814 0.01854 0.01946 0.02016 0.02057 Eigenvalues --- 0.02062 0.02064 0.02127 0.02132 0.02169 Eigenvalues --- 0.02170 0.02174 0.02200 0.02207 0.02217 Eigenvalues --- 0.02287 0.02315 0.02404 0.02482 0.02501 Eigenvalues --- 0.02560 0.03739 0.04616 0.04898 0.05049 Eigenvalues --- 0.05544 0.06177 0.06409 0.07257 0.07401 Eigenvalues --- 0.07866 0.08211 0.09460 0.12685 0.12885 Eigenvalues --- 0.15518 0.15625 0.15814 0.15967 0.15987 Eigenvalues --- 0.15990 0.16003 0.16006 0.16009 0.16115 Eigenvalues --- 0.16309 0.16626 0.19036 0.20516 0.22035 Eigenvalues --- 0.22586 0.22923 0.23208 0.23596 0.23806 Eigenvalues --- 0.23917 0.24360 0.24420 0.24795 0.24912 Eigenvalues --- 0.25072 0.25123 0.25202 0.25848 0.26190 Eigenvalues --- 0.27071 0.28174 0.31840 0.33151 0.34073 Eigenvalues --- 0.34349 0.34594 0.34951 0.35194 0.35312 Eigenvalues --- 0.35355 0.35371 0.35452 0.35530 0.35631 Eigenvalues --- 0.35813 0.35903 0.36316 0.36497 0.39547 Eigenvalues --- 0.39898 0.40506 0.40981 0.41715 0.42358 Eigenvalues --- 0.43327 0.43630 0.44540 0.45332 0.45544 Eigenvalues --- 0.46274 0.46519 0.46610 0.47101 0.48824 Eigenvalues --- 0.49141 0.50882 0.51523 0.52061 0.52141 Eigenvalues --- 0.53616 0.54192 0.54330 0.55703 0.56607 Eigenvalues --- 0.59880 0.65706 1.26374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.15794931D-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= 8.65065802D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 -0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 -0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78753 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40450 0.00000 0.00000 0.00000 0.00000 -2.40450 D23 -1.31287 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85504 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98403 -0.00000 0.00000 0.00000 0.00000 1.98403 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00001 -0.00001 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00001 -0.00001 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10156 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00001 -0.00001 0.00676 D79 -3.06302 -0.00000 0.00000 -0.00008 -0.00008 -3.06310 D80 0.07796 -0.00000 0.00000 -0.00008 -0.00008 0.07788 D81 0.09106 -0.00000 0.00000 -0.00008 -0.00008 0.09097 D82 -3.05114 -0.00000 0.00000 -0.00008 -0.00008 -3.05122 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13939 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00001 0.00001 3.13323 D94 -0.00584 0.00000 0.00000 0.00001 0.00001 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.314483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184808 5.343187 7.723526 2 9 0 -0.332772 7.422816 1.451164 3 9 0 2.956437 10.172033 4.812074 4 8 0 2.719902 5.928276 5.038335 5 1 0 1.770037 5.751494 5.008542 6 7 0 5.165571 6.084210 1.616190 7 7 0 4.921295 8.146253 2.518976 8 7 0 4.750163 7.190537 3.460049 9 7 0 1.883257 7.714276 8.752761 10 7 0 -0.100698 9.169689 15.948713 11 6 0 5.167455 7.431761 1.436022 12 6 0 4.895181 5.971188 2.902127 13 6 0 4.418460 7.541093 4.817352 14 6 0 2.919768 7.320823 5.137693 15 6 0 2.017155 8.107171 4.122114 16 6 0 1.204391 7.406607 3.225045 17 6 0 0.443660 8.112360 2.303403 18 6 0 0.410576 9.510681 2.296934 19 6 0 1.250609 10.169601 3.163455 20 6 0 2.056167 9.500032 4.038298 21 6 0 2.568444 7.838160 6.474821 22 6 0 2.205177 7.114603 7.599464 23 6 0 1.744230 5.491289 9.353242 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264326 7.310650 11.076049 26 6 0 1.086550 6.428553 12.150739 27 6 0 0.735297 6.902408 13.404873 28 6 0 0.556611 8.278248 13.604549 29 6 0 0.734939 9.169369 12.537035 30 6 0 1.085732 8.685218 11.287158 31 6 0 0.194132 8.770670 14.897387 32 1 0 5.361683 7.901459 0.481393 33 1 0 4.795029 5.055309 3.466193 34 1 0 1.195828 6.324213 3.179035 35 1 0 -0.316399 10.018533 1.665161 36 1 0 2.580944 8.914994 6.606243 37 1 0 1.577293 4.609405 9.956271 38 1 0 1.227662 5.360870 12.019479 39 1 0 0.600308 6.214914 14.232765 40 1 0 0.596865 10.233732 12.693973 41 1 0 1.225703 9.366196 10.455164 42 1 0 4.677840 8.588601 4.957665 43 1 0 5.001613 6.923065 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941686 4.256362 0.000000 5 H 2.776668 4.457584 4.581191 0.966635 0.000000 6 N 6.836199 5.661349 5.639525 4.209119 4.811278 7 N 6.514053 5.410065 3.636310 4.014065 4.675814 8 N 5.307635 5.470448 3.732927 2.864655 3.653741 9 N 2.602368 7.636036 4.766687 4.205559 4.229008 10 N 9.355178 14.604258 11.592045 11.725992 11.613400 11 C 7.265744 5.500255 4.878054 4.607346 5.208517 12 C 5.566542 5.616405 5.005370 3.049108 3.775152 13 C 4.273856 5.824038 3.009882 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529039 16 C 5.045319 2.347293 3.638119 2.787518 2.498042 17 C 6.330690 1.343365 4.104842 4.175087 3.827628 18 C 7.068508 2.372146 3.639330 5.067731 4.830367 19 C 6.705315 3.603313 2.372298 4.864446 4.815997 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816072 2.891752 2.394595 2.672378 22 C 1.775872 6.658662 4.204976 2.869093 2.959779 23 C 1.694703 8.395687 6.633327 4.445370 4.352561 24 C 2.561587 8.533876 6.094021 4.903810 4.849486 25 C 3.994698 9.757137 7.091414 6.362677 6.285011 26 C 4.688753 10.839001 8.447848 7.314671 7.206701 27 C 6.067121 12.012608 9.458336 8.653701 8.537779 28 C 6.771413 12.215872 9.308770 9.142331 9.041472 29 C 6.317568 11.273287 8.100335 8.406859 8.332557 30 C 5.007655 10.017614 6.901947 7.022751 6.963909 31 C 8.196018 13.523877 10.550246 10.566912 10.458879 32 H 8.311786 5.796238 5.449359 5.624783 6.165822 33 H 5.002101 5.996647 5.601132 2.745879 3.466135 34 H 4.753198 2.555207 4.535667 2.436506 2.001204 35 H 8.051005 2.604575 4.542915 6.109634 5.808531 36 H 3.763383 6.106650 2.222653 3.376111 3.635650 37 H 2.427481 9.159720 7.701146 5.218340 5.081490 38 H 4.401324 10.880067 8.836439 7.161362 7.042727 39 H 6.755793 12.872412 10.486161 9.439936 9.309636 40 H 7.151527 11.626101 8.227741 9.036207 8.973998 41 H 4.956443 9.342247 5.957288 6.587409 6.559578 42 H 4.939424 6.225820 2.343433 3.304142 4.062891 43 H 3.918036 6.718728 3.901164 2.532558 3.473099 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578029 14.374480 13.543066 7.605001 0.000000 11 C 1.359544 1.320561 2.080626 8.024988 15.536796 12 C 1.318908 2.208709 1.348747 6.807346 14.331874 13 C 3.595569 2.429320 1.440551 4.684516 12.123627 14 C 4.355895 3.397812 2.486324 3.781253 11.376277 15 C 4.503837 3.317470 2.957682 4.649214 12.061621 16 C 4.475275 3.854995 3.560114 5.577738 12.911369 17 C 5.184794 4.482949 4.553411 6.620055 13.697034 18 C 5.900347 4.717791 5.056473 6.861018 13.665605 19 C 5.866121 4.240663 4.605395 6.137525 12.895297 20 C 5.215634 3.514259 3.595241 5.044302 12.108641 21 C 5.781669 4.612975 3.777322 2.381982 9.932368 22 C 6.754643 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773971 24 C 8.884563 8.037239 7.014762 1.343506 6.862569 25 C 10.305960 9.343188 8.376691 2.437962 5.390934 26 C 11.301934 10.508408 9.462070 3.719420 4.831976 27 C 12.620214 11.729130 10.728546 4.859947 3.508643 28 C 13.029852 11.914605 11.030860 5.061413 2.592649 29 C 12.182511 10.905680 10.120745 4.213866 3.512525 30 C 10.813785 9.585564 8.770733 2.828771 4.834504 31 C 14.433380 13.265031 12.412371 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452478 33 H 2.149057 3.235289 2.135708 6.595174 14.025319 34 H 4.273048 4.199358 3.669166 5.785434 13.146954 35 H 6.747836 5.627421 6.073650 7.770596 14.310378 36 H 6.292397 4.772207 4.192589 2.556566 9.723056 37 H 9.198246 8.888476 7.676604 3.343991 7.714999 38 H 11.147142 10.566970 9.435017 4.079188 5.631210 39 H 13.417774 12.633838 11.585532 5.824473 3.488062 40 H 12.681044 11.251170 10.572430 4.851352 3.494584 41 H 10.218681 8.839046 8.129388 2.461584 5.654825 42 H 4.204201 2.490411 2.050041 4.793421 11.998968 43 H 3.981910 3.228107 2.077921 4.571243 11.838332 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521894 0.000000 14 C 4.332063 3.274374 1.548294 0.000000 15 C 4.194718 3.786004 2.563214 1.569858 0.000000 16 C 4.348230 3.973239 3.589396 2.570622 1.398610 17 C 4.850752 4.975854 4.737649 3.845886 2.404916 18 C 5.262221 5.745081 5.127857 4.377378 2.807529 19 C 5.081483 5.565777 4.436182 3.846979 2.400049 20 C 4.552988 4.669436 3.166196 2.589098 1.395926 21 C 5.684145 4.654399 2.501602 1.476136 2.431361 22 C 6.845707 5.532494 3.580595 2.571670 3.621120 23 C 8.841169 7.195532 5.650442 4.743410 5.855085 24 C 9.039274 7.619399 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039774 26 C 11.509360 10.012576 8.131294 7.303400 8.254854 27 C 12.774100 11.334879 9.365849 8.561148 9.447975 28 C 13.040301 11.776568 9.626635 8.842444 9.595782 29 C 12.078865 10.971210 8.707073 7.933528 8.578068 30 C 10.736689 9.601385 7.367122 6.560578 7.248416 31 C 14.413014 13.184204 10.998360 10.236346 10.948523 32 H 1.081507 3.131059 4.451974 5.289728 4.948034 33 H 3.147669 1.080293 2.854217 3.382760 4.178598 34 H 4.476447 3.726461 3.814477 2.793124 2.177823 35 H 6.067663 6.713542 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193815 2.672327 37 H 9.666934 7.913519 6.563194 5.689703 6.816542 38 H 11.481295 9.846283 8.173445 7.352797 8.398443 39 H 13.641707 12.119765 10.246318 9.451099 10.383321 40 H 12.469274 11.511952 9.159479 8.424861 8.945180 41 H 10.031169 9.057567 6.731242 5.943812 6.505310 42 H 3.738980 3.335165 1.088227 2.174968 2.830046 43 H 4.104287 2.773774 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990838 4.258808 2.993474 22 C 4.496930 5.669808 6.089221 5.470137 4.288867 23 C 6.443187 7.632936 8.229558 7.774556 6.664529 24 C 6.548690 7.633809 7.999289 7.380097 6.304283 25 C 7.851819 8.847347 9.090759 8.413260 7.412850 26 C 8.979894 10.010921 10.346687 9.736202 8.728450 27 C 10.203096 11.171019 11.414677 10.762283 9.809438 28 C 10.436162 11.302927 11.375516 10.633686 9.759845 29 C 9.488987 10.292198 10.250921 9.440889 8.607178 30 C 8.163736 9.024869 9.053251 8.259850 7.358779 31 C 11.795120 12.613646 12.624020 11.864161 11.041691 32 H 5.005555 5.248919 5.513551 5.407296 5.112089 33 H 4.298771 5.443533 6.359319 6.229811 5.252069 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401206 2.149079 1.088826 2.173297 3.395539 36 H 3.950017 4.870999 4.861634 3.898284 2.685517 37 H 7.298822 8.492479 9.167835 8.784353 7.692201 38 H 9.029266 10.128548 10.602663 10.077380 9.028750 39 H 11.088505 12.080336 12.383947 11.772513 10.809194 40 H 9.900622 10.606018 10.423815 9.553129 8.808438 41 H 7.490999 8.284618 8.200123 7.335877 6.471765 42 H 4.057576 5.019978 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033163 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422799 28 C 7.421197 6.335052 5.220267 4.269945 2.798288 29 C 6.471809 5.546465 4.968247 3.758878 2.422719 30 C 5.106323 4.161619 3.791415 2.479558 1.402105 31 C 8.800373 7.748970 6.625307 5.700066 4.228427 32 H 6.612667 7.826213 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644908 7.241356 8.686907 34 H 3.877926 4.602575 6.254225 6.589412 7.958680 35 H 6.017405 7.071570 9.156894 8.892207 9.919482 36 H 1.084896 2.090239 4.468540 3.875942 4.928141 37 H 4.850540 3.496397 1.081311 2.233823 2.940847 38 H 6.219156 4.854652 2.718947 2.747663 2.166344 39 H 8.166651 6.883729 5.063787 4.656661 3.406818 40 H 6.950089 6.186247 5.913349 4.627141 3.406991 41 H 4.470009 3.766173 4.061773 2.666666 2.147617 42 H 2.704528 3.907152 6.125398 5.930433 7.121788 43 H 2.774475 3.498904 5.240926 5.406961 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454118 3.719678 32 H 12.514786 13.762917 13.980269 12.975087 11.647429 33 H 9.542534 10.893602 11.451541 10.755929 9.386299 34 H 8.972976 10.252519 10.626297 9.791808 8.445597 35 H 11.171552 12.191683 12.097095 10.955548 9.814607 36 H 6.257559 7.326547 7.312978 6.216650 4.919291 37 H 2.892373 4.226071 5.273721 5.306900 4.315686 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324872 9.473237 9.583811 8.563330 7.278396 43 H 7.728799 8.978050 9.337701 8.526190 7.202040 31 32 33 34 35 31 C 0.000000 32 H 15.338840 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012840 5.207622 3.827117 0.000000 35 H 13.300737 6.174457 7.348741 4.269267 0.000000 36 H 8.629066 6.802467 5.446031 4.514027 5.833239 37 H 6.606352 10.720660 7.257670 7.001215 10.079050 38 H 4.580096 12.516875 9.272442 8.892834 11.458178 39 H 2.671814 14.649757 11.612900 11.070300 13.162543 40 H 2.675403 13.315033 11.383873 10.304229 11.068651 41 H 4.599145 10.896233 8.953745 7.886482 8.948059 42 H 10.905726 4.580046 3.836974 4.518338 6.150423 43 H 10.711542 5.130925 2.772919 4.500450 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615610 2.223459 0.000000 39 H 8.329297 4.671248 2.453895 0.000000 40 H 6.537285 6.331612 4.959600 4.303347 0.000000 41 H 4.105418 4.795787 4.299968 4.959029 2.482000 42 H 2.687250 7.101652 8.496540 10.406159 8.900071 43 H 3.322579 6.073737 7.688817 9.800097 9.057570 41 42 43 41 H 0.000000 42 H 6.537920 0.000000 43 H 6.687877 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350981891 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000069 -0.000041 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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3068. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2854 1377. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3068. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 2849 2603. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000389 -0.000000057 -0.000000050 2 9 -0.000000740 -0.000000153 0.000000379 3 9 -0.000000580 0.000000109 -0.000000088 4 8 -0.000000202 -0.000000012 -0.000000085 5 1 0.000000077 0.000000033 0.000000037 6 7 -0.000000538 0.000000415 -0.000000428 7 7 -0.000000771 0.000000354 -0.000000465 8 7 -0.000000417 0.000000325 -0.000000257 9 7 0.000000274 -0.000000128 -0.000000008 10 7 0.000001118 -0.000000411 0.000000398 11 6 -0.000000737 0.000000524 -0.000000476 12 6 -0.000000491 0.000000371 -0.000000509 13 6 -0.000000277 0.000000238 -0.000000292 14 6 -0.000000141 0.000000187 -0.000000089 15 6 -0.000000445 0.000000109 0.000000092 16 6 -0.000000582 -0.000000020 0.000000056 17 6 -0.000000792 -0.000000263 0.000000197 18 6 -0.000000871 -0.000000107 0.000000265 19 6 -0.000000701 0.000000029 0.000000285 20 6 -0.000000729 0.000000061 0.000000027 21 6 -0.000000109 -0.000000035 -0.000000086 22 6 0.000000142 0.000000128 -0.000000018 23 6 0.000000586 -0.000000049 0.000000043 24 6 0.000000431 -0.000000126 0.000000089 25 6 0.000000656 -0.000000175 0.000000134 26 6 0.000000897 -0.000000224 0.000000095 27 6 0.000001039 -0.000000253 0.000000259 28 6 0.000000892 -0.000000316 0.000000248 29 6 0.000000598 -0.000000257 0.000000222 30 6 0.000000516 -0.000000225 0.000000187 31 6 0.000001039 -0.000000395 0.000000237 32 1 -0.000000964 0.000000474 -0.000000447 33 1 -0.000000225 0.000000381 -0.000000411 34 1 -0.000000399 -0.000000012 0.000000128 35 1 -0.000001071 -0.000000178 0.000000391 36 1 -0.000000171 0.000000056 -0.000000061 37 1 0.000000782 -0.000000121 0.000000024 38 1 0.000001004 -0.000000184 0.000000106 39 1 0.000001227 -0.000000298 0.000000191 40 1 0.000000530 -0.000000307 0.000000272 41 1 0.000000290 -0.000000180 0.000000169 42 1 -0.000000391 0.000000315 -0.000000349 43 1 -0.000000143 0.000000378 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001227 RMS 0.000000433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000037 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 31 DE= -3.14D-11 DEPred=-1.31D-11 R= 2.39D+00 Trust test= 2.39D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00346 0.00455 0.00477 0.00920 Eigenvalues --- 0.01227 0.01508 0.01534 0.01714 0.01786 Eigenvalues --- 0.01816 0.01865 0.01947 0.02016 0.02059 Eigenvalues --- 0.02063 0.02073 0.02127 0.02132 0.02169 Eigenvalues --- 0.02173 0.02188 0.02200 0.02207 0.02254 Eigenvalues --- 0.02287 0.02314 0.02406 0.02482 0.02501 Eigenvalues --- 0.02556 0.03770 0.04620 0.04905 0.05153 Eigenvalues --- 0.05544 0.06179 0.06408 0.07266 0.07388 Eigenvalues --- 0.07859 0.08211 0.09474 0.12665 0.12924 Eigenvalues --- 0.15570 0.15640 0.15798 0.15964 0.15989 Eigenvalues --- 0.15995 0.16003 0.16006 0.16010 0.16126 Eigenvalues --- 0.16296 0.16762 0.18993 0.20431 0.22037 Eigenvalues --- 0.22620 0.22923 0.23232 0.23609 0.23805 Eigenvalues --- 0.23919 0.24374 0.24441 0.24778 0.24914 Eigenvalues --- 0.25073 0.25133 0.25206 0.25848 0.26251 Eigenvalues --- 0.27067 0.28170 0.31867 0.33197 0.34063 Eigenvalues --- 0.34358 0.34615 0.34950 0.35196 0.35314 Eigenvalues --- 0.35358 0.35377 0.35454 0.35532 0.35632 Eigenvalues --- 0.35815 0.35908 0.36306 0.36550 0.39527 Eigenvalues --- 0.39927 0.40532 0.40985 0.41725 0.42357 Eigenvalues --- 0.43369 0.43673 0.44520 0.45332 0.45561 Eigenvalues --- 0.46241 0.46526 0.46619 0.47130 0.48826 Eigenvalues --- 0.49144 0.50948 0.51532 0.52106 0.52141 Eigenvalues --- 0.53665 0.54222 0.54593 0.55756 0.56593 Eigenvalues --- 0.59911 0.65594 1.26395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.34816554D-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: 0.44767 0.55233 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 -0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 -0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 -0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 -0.00000 0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 -0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 -0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 -0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 -0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 -0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 -0.00000 0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 -0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 -0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 -0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 -0.00000 0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 0.00000 2.05016 R33 2.64118 -0.00000 -0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 -0.00000 0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 -0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 -0.00000 0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 0.00000 2.05023 R40 2.64881 -0.00000 -0.00000 0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 -0.00000 -0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 0.00000 2.04888 A1 1.55379 0.00000 -0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 -0.00000 0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 -0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 -0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 -0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 -0.00000 0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 -0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12041 0.00000 0.00000 -0.00000 0.00000 2.12041 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 -0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 -0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 -0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 -0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 -0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 -0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 -0.00000 0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 -0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 -0.00000 0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 -0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 0.00000 2.08259 A31 2.13207 -0.00000 -0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 -0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 0.00000 2.15320 A39 2.12876 -0.00000 -0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 -0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 -0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 -0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 0.00000 1.96466 A47 2.19018 -0.00000 -0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 -0.00000 0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 0.00000 2.10036 A51 2.23671 -0.00000 -0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 -0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 -0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 -0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 -0.00000 0.00000 -0.00000 2.10690 A59 2.10605 0.00000 -0.00000 0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 0.00000 2.07021 A61 2.09072 -0.00000 -0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 -0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 -0.00000 0.00000 -0.00000 2.09639 A67 2.09093 0.00000 -0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 -0.00000 0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 0.00000 2.10070 A73 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 -0.00000 0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 -0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 -0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 -0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 -0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 -0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 -0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 -0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 -0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 -0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 -0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 0.00000 -0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40450 -0.00000 -0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 0.00000 -0.00000 -0.00000 -0.00000 -1.31287 D24 2.85505 0.00000 -0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 0.00000 -0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 -0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 -0.00000 0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 -0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 -0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 -0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 -0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 -0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98403 -0.00000 -0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10804 0.00000 0.00000 -0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 -0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 -0.00000 0.00000 -1.94748 D48 1.20700 0.00000 0.00000 -0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 -0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 -0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04531 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 -0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 -0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 -0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 -0.00000 0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 -0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 -0.00000 0.00000 -3.11166 D64 0.10156 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 -0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 -0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 -0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 -0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 -0.00000 0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 -0.00000 0.00000 0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00001 -0.00000 0.00001 -3.12293 D78 0.00676 0.00000 0.00000 -0.00000 0.00000 0.00676 D79 -3.06310 0.00000 0.00004 0.00000 0.00004 -3.06306 D80 0.07788 0.00000 0.00004 0.00000 0.00004 0.07793 D81 0.09097 0.00000 0.00005 0.00000 0.00005 0.09102 D82 -3.05122 0.00000 0.00005 0.00000 0.00005 -3.05118 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00001 0.00000 0.00001 -3.13091 D87 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 -0.00000 0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D90 3.13939 0.00000 -0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 -0.00000 0.00000 -3.14035 D93 3.13323 0.00000 -0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 -0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 -0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 -0.00000 0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 -0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 -0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.342486D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184798 5.343187 7.723524 2 9 0 -0.332773 7.422840 1.451163 3 9 0 2.956456 10.172031 4.812075 4 8 0 2.719892 5.928276 5.038333 5 1 0 1.770026 5.751499 5.008540 6 7 0 5.165566 6.084197 1.616191 7 7 0 4.921299 8.146241 2.518977 8 7 0 4.750161 7.190525 3.460050 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100701 9.169686 15.948713 11 6 0 5.167456 7.431749 1.436023 12 6 0 4.895174 5.971175 2.902127 13 6 0 4.418460 7.541081 4.817353 14 6 0 2.919766 7.320821 5.137692 15 6 0 2.017159 8.107177 4.122114 16 6 0 1.204390 7.406619 3.225044 17 6 0 0.443664 8.112378 2.303403 18 6 0 0.410590 9.510700 2.296935 19 6 0 1.250628 10.169613 3.163457 20 6 0 2.056180 9.500037 4.038300 21 6 0 2.568444 7.838159 6.474820 22 6 0 2.205173 7.114603 7.599463 23 6 0 1.744223 5.491290 9.353240 24 6 0 1.633763 6.831453 9.734282 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086599 6.428557 12.150750 27 6 0 0.735346 6.902411 13.404884 28 6 0 0.556610 8.278247 13.604548 29 6 0 0.734888 9.169364 12.537024 30 6 0 1.085683 8.685214 11.287146 31 6 0 0.194129 8.770668 14.897387 32 1 0 5.361688 7.901447 0.481395 33 1 0 4.795017 5.055297 3.466192 34 1 0 1.195819 6.324225 3.179034 35 1 0 -0.316381 10.018558 1.665163 36 1 0 2.580950 8.914993 6.606243 37 1 0 1.577279 4.609406 9.956269 38 1 0 1.227755 5.360879 12.019499 39 1 0 0.600397 6.214921 14.232786 40 1 0 0.596776 10.233723 12.693952 41 1 0 1.225616 9.366189 10.455143 42 1 0 4.677846 8.588588 4.957667 43 1 0 5.001608 6.923049 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071466 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457586 4.581192 0.966635 0.000000 6 N 6.836197 5.661355 5.639524 4.209120 4.811281 7 N 6.514051 5.410065 3.636308 4.014064 4.675814 8 N 5.307632 5.470450 3.732926 2.864654 3.653742 9 N 2.602368 7.636036 4.766688 4.205559 4.229007 10 N 9.355177 14.604256 11.592049 11.725992 11.613397 11 C 7.265742 5.500258 4.878053 4.607346 5.208518 12 C 5.566541 5.616410 5.005369 3.049109 3.775154 13 C 4.273853 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045322 2.347293 3.638119 2.787519 2.498044 17 C 6.330693 1.343365 4.104842 4.175088 3.827630 18 C 7.068511 2.372146 3.639330 5.067731 4.830369 19 C 6.705317 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395691 6.633327 4.445370 4.352562 24 C 2.561587 8.533878 6.094022 4.903810 4.849485 25 C 3.994698 9.757138 7.091415 6.362677 6.285010 26 C 4.688753 10.839021 8.447846 7.314671 7.206708 27 C 6.067120 12.012626 9.458335 8.653701 8.537784 28 C 6.771412 12.215871 9.308773 9.142330 9.041470 29 C 6.317567 11.273267 8.100341 8.406858 8.332549 30 C 5.007654 10.017593 6.901953 7.022750 6.963900 31 C 8.196017 13.523875 10.550250 10.566911 10.458877 32 H 8.311785 5.796241 5.449357 5.624782 6.165822 33 H 5.002099 5.996652 5.601132 2.745881 3.466138 34 H 4.753200 2.555207 4.535667 2.436507 2.001205 35 H 8.051008 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159724 7.701146 5.218341 5.081491 38 H 4.401324 10.880104 8.836434 7.161362 7.042740 39 H 6.755793 12.872442 10.486158 9.439936 9.309645 40 H 7.151526 11.626067 8.227751 9.036206 8.973985 41 H 4.956442 9.342207 5.957298 6.587408 6.559561 42 H 4.939421 6.225821 2.343432 3.304142 4.062891 43 H 3.918031 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948118 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536797 12 C 1.318908 2.208709 1.348748 6.807346 14.331875 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355896 3.397811 2.486324 3.781253 11.376278 15 C 4.503839 3.317470 2.957682 4.649213 12.061621 16 C 4.475280 3.854995 3.560115 5.577738 12.911368 17 C 5.184799 4.482949 4.553412 6.620054 13.697033 18 C 5.900350 4.717790 5.056474 6.861018 13.665605 19 C 5.866123 4.240662 4.605396 6.137525 12.895299 20 C 5.215636 3.514258 3.595241 5.044302 12.108642 21 C 5.781670 4.612974 3.777322 2.381983 9.932369 22 C 6.754643 5.852602 4.859781 1.339154 8.902269 23 C 8.480511 7.990603 6.830283 2.306854 7.773969 24 C 8.884562 8.037238 7.014761 1.343506 6.862569 25 C 10.305959 9.343187 8.376690 2.437962 5.390933 26 C 11.301925 10.508397 9.462059 3.719418 4.831976 27 C 12.620207 11.729121 10.728536 4.859947 3.508643 28 C 13.029852 11.914606 11.030860 5.061413 2.592649 29 C 12.182518 10.905690 10.120755 4.213868 3.512525 30 C 10.813793 9.585574 8.770743 2.828773 4.834504 31 C 14.433381 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025319 34 H 4.273053 4.199359 3.669168 5.785433 13.146951 35 H 6.747840 5.627421 6.073652 7.770595 14.310377 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198245 8.888474 7.676602 3.343991 7.714996 38 H 11.147124 10.566950 9.434995 4.079185 5.631210 39 H 13.417762 12.633824 11.585517 5.824472 3.488062 40 H 12.681057 11.251187 10.572447 4.851355 3.494584 41 H 10.218696 8.839065 8.129408 2.461588 5.654825 42 H 4.204201 2.490411 2.050041 4.793421 11.998970 43 H 3.981910 3.228108 2.077921 4.571242 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521894 0.000000 14 C 4.332063 3.274375 1.548294 0.000000 15 C 4.194718 3.786006 2.563214 1.569858 0.000000 16 C 4.348233 3.973243 3.589397 2.570623 1.398610 17 C 4.850754 4.975858 4.737650 3.845886 2.404916 18 C 5.262222 5.745083 5.127857 4.377378 2.807529 19 C 5.081483 5.565778 4.436182 3.846979 2.400049 20 C 4.552988 4.669437 3.166196 2.589098 1.395926 21 C 5.684145 4.654400 2.501602 1.476136 2.431360 22 C 6.845706 5.532495 3.580595 2.571670 3.621120 23 C 8.841167 7.195530 5.650440 4.743410 5.855087 24 C 9.039273 7.619398 5.695112 4.798117 5.768093 25 C 10.400923 9.043797 7.012342 6.164793 7.039774 26 C 11.509351 10.012566 8.131281 7.303398 8.254859 27 C 12.774092 11.334870 9.365838 8.561146 9.447980 28 C 13.040302 11.776568 9.626635 8.842445 9.595782 29 C 12.078873 10.971218 8.707085 7.933531 8.578063 30 C 10.736697 9.601394 7.367134 6.560580 7.248411 31 C 14.413015 13.184204 10.998361 10.236347 10.948523 32 H 1.081507 3.131059 4.451974 5.289727 4.948034 33 H 3.147669 1.080293 2.854217 3.382762 4.178600 34 H 4.476449 3.726466 3.814478 2.793124 2.177823 35 H 6.067665 6.713545 6.204265 5.459752 3.890423 36 H 5.968350 5.267084 2.909331 2.193814 2.672326 37 H 9.666932 7.913518 6.563192 5.689704 6.816543 38 H 11.481277 9.846264 8.173420 7.352792 8.398453 39 H 13.641695 12.119751 10.246301 9.451096 10.383329 40 H 12.469288 11.511967 9.159499 8.424865 8.945172 41 H 10.031186 9.057584 6.731267 5.943817 6.505298 42 H 3.738980 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773774 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089221 5.470137 4.288867 23 C 6.443190 7.632939 8.229562 7.774559 6.664531 24 C 6.548691 7.633811 7.999291 7.380098 6.304284 25 C 7.851820 8.847348 9.090760 8.413261 7.412851 26 C 8.979906 10.010937 10.346703 9.736213 8.728455 27 C 10.203106 11.171033 11.414691 10.762294 9.809443 28 C 10.436161 11.302927 11.375517 10.633688 9.759846 29 C 9.488976 10.292182 10.250907 9.440881 8.607175 30 C 8.163724 9.024853 9.053236 8.259841 7.358776 31 C 11.795119 12.613645 12.624020 11.864162 11.041693 32 H 5.005557 5.248921 5.513552 5.407297 5.112089 33 H 4.298776 5.443537 6.359322 6.229813 5.252071 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898282 2.685515 37 H 7.298824 8.492482 9.167838 8.784356 7.692203 38 H 9.029288 10.128577 10.602690 10.077398 9.028758 39 H 11.088522 12.080359 12.383970 11.772529 10.809202 40 H 9.900603 10.605992 10.423790 9.553114 8.808432 41 H 7.490974 8.284585 8.200092 7.335857 6.471756 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161620 3.791413 2.479557 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228427 32 H 6.612667 7.826213 9.879502 10.032858 11.374714 33 H 4.664096 5.294522 6.644906 7.241354 8.686906 34 H 3.877925 4.602574 6.254227 6.589413 7.958679 35 H 6.017404 7.071570 9.156897 8.892209 9.919484 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940845 38 H 6.219151 4.854649 2.718949 2.747663 2.166344 39 H 8.166648 6.883728 5.063787 4.656661 3.406818 40 H 6.950094 6.186249 5.913347 4.627141 3.406991 41 H 4.470015 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125395 5.930431 7.121787 43 H 2.774475 3.498903 5.240921 5.406958 6.719445 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454118 3.719678 32 H 12.514777 13.762910 13.980269 12.975095 11.647437 33 H 9.542524 10.893593 11.451540 10.755937 9.386308 34 H 8.972988 10.252529 10.626295 9.791795 8.445584 35 H 11.171571 12.191700 12.097095 10.955530 9.814588 36 H 6.257556 7.326545 7.312980 6.216656 4.919296 37 H 2.892374 4.226071 5.273718 5.306895 4.315682 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324856 9.473224 9.583812 8.563344 7.278412 43 H 7.728779 8.978034 9.337700 8.526206 7.202057 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012837 5.207624 3.827123 0.000000 35 H 13.300736 6.174459 7.348745 4.269267 0.000000 36 H 8.629068 6.802467 5.446032 4.514025 5.833237 37 H 6.606349 10.720659 7.257669 7.001217 10.079053 38 H 4.580096 12.516859 9.272422 8.892856 11.458211 39 H 2.671814 14.649745 11.612885 11.070317 13.162571 40 H 2.675402 13.315047 11.383887 10.304208 11.068620 41 H 4.599145 10.896248 8.953762 7.886456 8.948021 42 H 10.905728 4.580046 3.836974 4.518339 6.150423 43 H 10.711542 5.130925 2.772918 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615604 2.223466 0.000000 39 H 8.329294 4.671250 2.453895 0.000000 40 H 6.537293 6.331607 4.959601 4.303347 0.000000 41 H 4.105428 4.795782 4.299968 4.959029 2.482000 42 H 2.687251 7.101649 8.496512 10.406138 8.900096 43 H 3.322580 6.073733 7.688780 9.800070 9.057597 41 42 43 41 H 0.000000 42 H 6.537951 0.000000 43 H 6.687911 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350374095 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000038 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1717 221. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2462 2236. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000407 -0.000000056 -0.000000166 2 9 -0.000000730 -0.000000129 0.000000413 3 9 -0.000000567 0.000000133 -0.000000064 4 8 -0.000000030 0.000000120 -0.000000125 5 1 -0.000000118 -0.000000021 0.000000040 6 7 -0.000000597 0.000000449 -0.000000482 7 7 -0.000000691 0.000000372 -0.000000405 8 7 -0.000000459 0.000000380 -0.000000389 9 7 0.000000250 0.000000129 0.000000024 10 7 0.000001123 -0.000000409 0.000000388 11 6 -0.000000774 0.000000459 -0.000000419 12 6 -0.000000394 0.000000382 -0.000000440 13 6 -0.000000350 0.000000272 -0.000000351 14 6 -0.000000142 0.000000140 -0.000000252 15 6 -0.000000549 0.000000098 -0.000000045 16 6 -0.000000529 -0.000000027 0.000000124 17 6 -0.000000664 0.000000088 0.000000276 18 6 -0.000000718 0.000000177 0.000000495 19 6 -0.000000946 -0.000000839 0.000000045 20 6 -0.000000810 0.000000301 -0.000000087 21 6 -0.000000038 0.000000078 -0.000000206 22 6 0.000000118 -0.000000084 0.000000050 23 6 0.000000571 -0.000000143 0.000000110 24 6 0.000000472 -0.000000214 0.000000170 25 6 0.000000627 -0.000000162 0.000000136 26 6 0.000000874 -0.000000235 0.000000168 27 6 0.000001002 -0.000000268 0.000000209 28 6 0.000000884 -0.000000299 0.000000274 29 6 0.000000638 -0.000000254 0.000000267 30 6 0.000000518 -0.000000178 0.000000171 31 6 0.000001032 -0.000000384 0.000000270 32 1 -0.000000968 0.000000468 -0.000000443 33 1 -0.000000218 0.000000341 -0.000000411 34 1 -0.000000395 -0.000000034 0.000000125 35 1 -0.000000960 -0.000000270 0.000000480 36 1 -0.000000196 0.000000136 -0.000000011 37 1 0.000000760 -0.000000199 0.000000079 38 1 0.000000989 -0.000000240 0.000000081 39 1 0.000001205 -0.000000323 0.000000209 40 1 0.000000546 -0.000000268 0.000000277 41 1 0.000000328 -0.000000149 0.000000135 42 1 -0.000000401 0.000000332 -0.000000341 43 1 -0.000000100 0.000000330 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001205 RMS 0.000000441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000575 RMS 0.000000068 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= 1.59D-11 DEPred=-1.34D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00341 0.00465 0.00495 0.00929 Eigenvalues --- 0.01239 0.01503 0.01535 0.01709 0.01786 Eigenvalues --- 0.01815 0.01847 0.01972 0.02018 0.02045 Eigenvalues --- 0.02062 0.02064 0.02127 0.02132 0.02169 Eigenvalues --- 0.02170 0.02175 0.02201 0.02208 0.02217 Eigenvalues --- 0.02288 0.02316 0.02410 0.02482 0.02501 Eigenvalues --- 0.02562 0.03757 0.04630 0.04909 0.05142 Eigenvalues --- 0.05541 0.06165 0.06428 0.07251 0.07405 Eigenvalues --- 0.07882 0.08213 0.09496 0.12517 0.12865 Eigenvalues --- 0.15519 0.15621 0.15817 0.15972 0.15982 Eigenvalues --- 0.15989 0.16003 0.16006 0.16012 0.16120 Eigenvalues --- 0.16282 0.16604 0.19056 0.20485 0.22039 Eigenvalues --- 0.22576 0.22936 0.23259 0.23572 0.23749 Eigenvalues --- 0.23899 0.24358 0.24464 0.24736 0.24906 Eigenvalues --- 0.25074 0.25130 0.25197 0.25847 0.26114 Eigenvalues --- 0.27128 0.28162 0.31888 0.33275 0.34104 Eigenvalues --- 0.34362 0.34593 0.34960 0.35196 0.35306 Eigenvalues --- 0.35356 0.35370 0.35452 0.35531 0.35649 Eigenvalues --- 0.35796 0.35912 0.36265 0.36519 0.39493 Eigenvalues --- 0.39973 0.40501 0.40959 0.41726 0.42359 Eigenvalues --- 0.43262 0.43613 0.44560 0.45355 0.45643 Eigenvalues --- 0.46230 0.46464 0.46617 0.46953 0.48885 Eigenvalues --- 0.49130 0.50947 0.51540 0.52120 0.52222 Eigenvalues --- 0.53626 0.53921 0.54282 0.55608 0.56571 Eigenvalues --- 0.59917 0.65717 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.15987190D-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: 0.65515 0.34485 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 -0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 -0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 -0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 -0.00000 0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 -0.00000 0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 -0.00000 0.00000 2.49237 R9 2.55519 -0.00000 -0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 -0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 -0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 -0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 -0.00000 0.00000 2.78949 R23 2.64299 -0.00000 -0.00000 0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 -0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 -0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 -0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 -0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 -0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 -0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 -0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 -0.00000 0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 -0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 -0.00000 -0.00000 0.00000 0.00000 1.78691 A4 1.78434 0.00000 -0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 -0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 -0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 -0.00000 -0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 -0.00000 -0.00000 0.00000 0.00000 2.12042 A12 1.92611 -0.00000 -0.00000 0.00000 -0.00000 1.92611 A13 2.21523 0.00000 -0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 -0.00000 0.00000 -0.00000 1.87638 A17 1.90974 0.00000 -0.00000 0.00000 0.00000 1.90974 A18 1.91876 -0.00000 -0.00000 0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 -0.00000 0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 -0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 -0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 -0.00000 0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 -0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 -0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 -0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 -0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 -0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 -0.00000 -0.00000 -0.00000 2.10775 A43 2.23261 0.00000 -0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 -0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 -0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 -0.00000 0.00000 2.19018 A48 2.12721 0.00000 -0.00000 0.00000 0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 -0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 -0.00000 0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 -0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 -0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 -0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 0.00000 2.10605 A60 2.07021 0.00000 -0.00000 0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 -0.00000 -0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 0.00000 -0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 -0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 -0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 -0.00000 -0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 -0.00000 0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 -0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 -0.00000 0.00000 0.00000 0.00282 D9 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 -0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 0.00000 -3.11155 D14 0.00057 0.00000 -0.00000 0.00000 0.00000 0.00057 D15 -3.13409 -0.00000 -0.00000 0.00000 0.00000 -3.13409 D16 0.00590 -0.00000 -0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 -0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 -0.00000 0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 -0.00000 0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 -0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 0.00000 -0.32774 D22 -2.40450 0.00000 0.00000 -0.00000 0.00000 -2.40450 D23 -1.31287 -0.00000 0.00000 -0.00000 0.00000 -1.31287 D24 2.85505 0.00000 0.00000 -0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 -0.00000 0.00000 0.77829 D26 0.01060 -0.00000 -0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 -0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 -0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 0.00000 -0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 -0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 -0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 -0.00000 -0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 -0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 -0.00000 -0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 -0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 -0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 -0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 -0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 -0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 -0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 -0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 -0.00000 0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 -0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 -0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 -0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 -0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 -0.00000 0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 -0.00000 0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 -0.00000 0.00000 -0.00000 -0.02399 D54 3.04531 0.00000 -0.00000 0.00000 -0.00000 3.04531 D55 0.06257 0.00000 -0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 0.00000 -3.12475 D57 -3.01803 0.00000 -0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 -0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 -0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 -0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 -0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 -0.00000 0.00000 0.00000 -0.04474 D71 0.07886 -0.00000 -0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 -0.00000 0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 -0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 -0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 -0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 -0.00000 0.00000 -0.00000 0.00676 D79 -3.06306 -0.00000 -0.00002 -0.00000 -0.00002 -3.06307 D80 0.07793 -0.00000 -0.00001 0.00000 -0.00001 0.07791 D81 0.09102 -0.00000 -0.00002 -0.00000 -0.00002 0.09100 D82 -3.05118 -0.00000 -0.00002 -0.00000 -0.00002 -3.05119 D83 -3.13873 0.00000 -0.00000 0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 -0.00000 0.00000 -0.00000 0.01008 D85 0.00346 0.00000 -0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 -0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 -0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 -0.00000 0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 -0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 -0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 -0.00000 0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 -0.00000 0.00000 -0.00000 0.00067 D104 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.462025D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184803 5.343186 7.723525 2 9 0 -0.332776 7.422833 1.451167 3 9 0 2.956452 10.172031 4.812074 4 8 0 2.719897 5.928275 5.038333 5 1 0 1.770031 5.751497 5.008543 6 7 0 5.165567 6.084203 1.616188 7 7 0 4.921297 8.146245 2.518976 8 7 0 4.750162 7.190529 3.460048 9 7 0 1.883258 7.714275 8.752761 10 7 0 -0.100703 9.169689 15.948712 11 6 0 5.167455 7.431755 1.436021 12 6 0 4.895176 5.971180 2.902124 13 6 0 4.418461 7.541084 4.817351 14 6 0 2.919769 7.320821 5.137692 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406615 3.225046 17 6 0 0.443661 8.112372 2.303406 18 6 0 0.410585 9.510694 2.296937 19 6 0 1.250622 10.169608 3.163458 20 6 0 2.056177 9.500035 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744226 5.491289 9.353242 24 6 0 1.633764 6.831452 9.734283 25 6 0 1.264325 7.310650 11.076049 26 6 0 1.086582 6.428556 12.150747 27 6 0 0.735328 6.902411 13.404880 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734905 9.169366 12.537027 30 6 0 1.085699 8.685215 11.287149 31 6 0 0.194128 8.770670 14.897386 32 1 0 5.361685 7.901453 0.481393 33 1 0 4.795022 5.055301 3.466189 34 1 0 1.195821 6.324222 3.179036 35 1 0 -0.316389 10.018550 1.665167 36 1 0 2.580950 8.914992 6.606243 37 1 0 1.577285 4.609404 9.956270 38 1 0 1.227722 5.360876 12.019493 39 1 0 0.600365 6.214920 14.232779 40 1 0 0.596805 10.233727 12.693958 41 1 0 1.225646 9.366191 10.455149 42 1 0 4.677846 8.588591 4.957666 43 1 0 5.001611 6.923053 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071465 0.000000 3 F 5.691199 5.447275 0.000000 4 O 2.799806 4.941687 4.256362 0.000000 5 H 2.776668 4.457587 4.581192 0.966635 0.000000 6 N 6.836200 5.661355 5.639523 4.209120 4.811282 7 N 6.514052 5.410067 3.636306 4.014065 4.675815 8 N 5.307634 5.470450 3.732925 2.864655 3.653743 9 N 2.602368 7.636033 4.766689 4.205560 4.229005 10 N 9.355178 14.604251 11.592049 11.725993 11.613396 11 C 7.265744 5.500259 4.878051 4.607346 5.208519 12 C 5.566543 5.616409 5.005368 3.049109 3.775155 13 C 4.273855 5.824039 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045321 2.347293 3.638119 2.787519 2.498044 17 C 6.330692 1.343365 4.104842 4.175088 3.827631 18 C 7.068510 2.372146 3.639330 5.067731 4.830369 19 C 6.705316 3.603312 2.372298 4.864445 4.815997 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816263 5.816070 2.891753 2.394595 2.672376 22 C 1.775872 6.658660 4.204978 2.869094 2.959777 23 C 1.694703 8.395688 6.633329 4.445371 4.352560 24 C 2.561587 8.533875 6.094023 4.903810 4.849484 25 C 3.994698 9.757134 7.091416 6.362677 6.285008 26 C 4.688754 10.839011 8.447849 7.314672 7.206705 27 C 6.067121 12.012616 9.458337 8.653703 8.537781 28 C 6.771413 12.215867 9.308773 9.142331 9.041469 29 C 6.317568 11.273269 8.100340 8.406858 8.332550 30 C 5.007655 10.017596 6.901952 7.022750 6.963901 31 C 8.196018 13.523871 10.550250 10.566912 10.458876 32 H 8.311787 5.796242 5.449355 5.624783 6.165824 33 H 5.002102 5.996651 5.601131 2.745881 3.466138 34 H 4.753199 2.555208 4.535667 2.436507 2.001206 35 H 8.051006 2.604575 4.542914 6.109634 5.808533 36 H 3.763383 6.106648 2.222655 3.376111 3.635649 37 H 2.427481 9.159721 7.701148 5.218342 5.081489 38 H 4.401325 10.880089 8.836437 7.161364 7.042735 39 H 6.755794 12.872428 10.486161 9.439937 9.309641 40 H 7.151526 11.626073 8.227748 9.036206 8.973987 41 H 4.956442 9.342216 5.957296 6.587408 6.559564 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901164 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355896 3.397811 2.486324 3.781254 11.376278 15 C 4.503839 3.317470 2.957682 4.649213 12.061619 16 C 4.475280 3.854996 3.560116 5.577736 12.911365 17 C 5.184798 4.482950 4.553413 6.620053 13.697030 18 C 5.900349 4.717791 5.056474 6.861016 13.665601 19 C 5.866121 4.240661 4.605395 6.137523 12.895295 20 C 5.215635 3.514258 3.595240 5.044302 12.108640 21 C 5.781670 4.612974 3.777322 2.381983 9.932369 22 C 6.754645 5.852603 4.859782 1.339154 8.902269 23 C 8.480514 7.990605 6.830285 2.306854 7.773970 24 C 8.884564 8.037239 7.014763 1.343506 6.862569 25 C 10.305961 9.343188 8.376692 2.437962 5.390934 26 C 11.301930 10.508402 9.462065 3.719419 4.831976 27 C 12.620212 11.729125 10.728541 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182517 10.905687 10.120753 4.213867 3.512525 30 C 10.813791 9.585571 8.770741 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595176 14.025322 34 H 4.273054 4.199360 3.669169 5.785432 13.146949 35 H 6.747839 5.627422 6.073652 7.770593 14.310371 36 H 6.292397 4.772206 4.192589 2.556567 9.723058 37 H 9.198248 8.888477 7.676605 3.343991 7.714998 38 H 11.147133 10.566959 9.435005 4.079186 5.631210 39 H 13.417769 12.633830 11.585524 5.824473 3.488062 40 H 12.681053 11.251181 10.572441 4.851354 3.494584 41 H 10.218691 8.839058 8.129401 2.461586 5.654825 42 H 4.204201 2.490411 2.050041 4.793422 11.998970 43 H 3.981910 3.228108 2.077921 4.571244 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521894 0.000000 14 C 4.332063 3.274375 1.548294 0.000000 15 C 4.194718 3.786006 2.563215 1.569859 0.000000 16 C 4.348233 3.973243 3.589398 2.570623 1.398610 17 C 4.850755 4.975857 4.737650 3.845886 2.404916 18 C 5.262222 5.745083 5.127858 4.377378 2.807529 19 C 5.081482 5.565777 4.436182 3.846978 2.400048 20 C 4.552987 4.669436 3.166196 2.589098 1.395925 21 C 5.684145 4.654400 2.501602 1.476136 2.431360 22 C 6.845707 5.532496 3.580596 2.571670 3.621120 23 C 8.841170 7.195533 5.650442 4.743411 5.855087 24 C 9.039274 7.619401 5.695115 4.798118 5.768092 25 C 10.400924 9.043799 7.012344 6.164793 7.039774 26 C 11.509356 10.012572 8.131287 7.303400 8.254857 27 C 12.774097 11.334876 9.365844 8.561148 9.447978 28 C 13.040303 11.776570 9.626637 8.842445 9.595781 29 C 12.078871 10.971217 8.707082 7.933530 8.578063 30 C 10.736695 9.601393 7.367131 6.560579 7.248411 31 C 14.413015 13.184206 10.998362 10.236347 10.948522 32 H 1.081507 3.131059 4.451974 5.289727 4.948034 33 H 3.147669 1.080293 2.854217 3.382762 4.178600 34 H 4.476451 3.726466 3.814478 2.793124 2.177823 35 H 6.067666 6.713545 6.204266 5.459752 3.890423 36 H 5.968350 5.267084 2.909331 2.193814 2.672326 37 H 9.666935 7.913521 6.563194 5.689705 6.816543 38 H 11.481286 9.846274 8.173431 7.352795 8.398450 39 H 13.641701 12.119759 10.246309 9.451098 10.383326 40 H 12.469283 11.511963 9.159493 8.424864 8.945173 41 H 10.031180 9.057579 6.731259 5.943815 6.505301 42 H 3.738980 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773774 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764066 2.371306 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364769 0.000000 21 C 3.550762 4.689414 4.990837 4.258807 2.993474 22 C 4.496929 5.669807 6.089221 5.470136 4.288867 23 C 6.443188 7.632937 8.229560 7.774557 6.664530 24 C 6.548690 7.633809 7.999289 7.380097 6.304283 25 C 7.851818 8.847345 9.090758 8.413259 7.412850 26 C 8.979900 10.010930 10.346696 9.736208 8.728453 27 C 10.203101 11.171026 11.414684 10.762288 9.809441 28 C 10.436159 11.302924 11.375513 10.633685 9.759845 29 C 9.488977 10.292184 10.250908 9.440881 8.607175 30 C 8.163725 9.024855 9.053238 8.259842 7.358776 31 C 11.795117 12.613641 12.624016 11.864159 11.041691 32 H 5.005558 5.248922 5.513552 5.407295 5.112088 33 H 4.298775 5.443536 6.359321 6.229811 5.252070 34 H 1.083405 2.128369 3.398279 3.845808 3.400638 35 H 3.401205 2.149079 1.088826 2.173296 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685516 37 H 7.298823 8.492480 9.167836 8.784354 7.692203 38 H 9.029280 10.128566 10.602679 10.077391 9.028756 39 H 11.088515 12.080349 12.383960 11.772522 10.809199 40 H 9.900606 10.605997 10.423794 9.553116 8.808432 41 H 7.490980 8.284593 8.200099 7.335862 6.471758 42 H 4.057578 5.019980 5.112658 4.179074 2.923887 43 H 4.455581 5.695736 6.169838 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804267 2.433795 0.000000 24 C 3.537115 2.228035 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422799 28 C 7.421198 6.335052 5.220267 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612667 7.826214 9.879504 10.032860 11.374716 33 H 4.664096 5.294523 6.644909 7.241357 8.686909 34 H 3.877925 4.602573 6.254226 6.589411 7.958677 35 H 6.017404 7.071569 9.156895 8.892206 9.919480 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940846 38 H 6.219154 4.854651 2.718949 2.747663 2.166344 39 H 8.166650 6.883729 5.063788 4.656661 3.406818 40 H 6.950092 6.186248 5.913348 4.627141 3.406991 41 H 4.470012 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240925 5.406961 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454118 3.719678 32 H 12.514782 13.762914 13.980269 12.975092 11.647434 33 H 9.542531 10.893599 11.451543 10.755936 9.386307 34 H 8.972982 10.252524 10.626293 9.791796 8.445586 35 H 11.171561 12.191690 12.097090 10.955531 9.814590 36 H 6.257557 7.326546 7.312979 6.216654 4.919294 37 H 2.892374 4.226072 5.273720 5.306897 4.315684 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324863 9.473230 9.583813 8.563340 7.278407 43 H 7.728789 8.978042 9.337703 8.526203 7.202053 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870293 4.163016 0.000000 34 H 12.012835 5.207626 3.827122 0.000000 35 H 13.300731 6.174460 7.348744 4.269267 0.000000 36 H 8.629067 6.802466 5.446032 4.514025 5.833236 37 H 6.606351 10.720661 7.257672 7.001215 10.079050 38 H 4.580096 12.516867 9.272433 8.892847 11.458197 39 H 2.671814 14.649751 11.612894 11.070309 13.162557 40 H 2.675402 13.315041 11.383884 10.304212 11.068624 41 H 4.599145 10.896242 8.953757 7.886462 8.948029 42 H 10.905728 4.580046 3.836974 4.518339 6.150424 43 H 10.711544 5.130925 2.772918 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615606 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537290 6.331609 4.959601 4.303347 0.000000 41 H 4.105424 4.795784 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496523 10.406146 8.900088 43 H 3.322580 6.073736 7.688796 9.800082 9.057590 41 42 43 41 H 0.000000 42 H 6.537940 0.000000 43 H 6.687901 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156147 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349948682 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2172 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 43. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3461 2660. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000030 0.000000024 2 9 -0.000000817 -0.000000237 0.000000295 3 9 -0.000000548 0.000000156 -0.000000011 4 8 -0.000000163 0.000000091 -0.000000113 5 1 -0.000000005 -0.000000008 0.000000017 6 7 -0.000000597 0.000000423 -0.000000465 7 7 -0.000000688 0.000000401 -0.000000359 8 7 -0.000000466 0.000000341 -0.000000411 9 7 0.000000269 -0.000000166 0.000000011 10 7 0.000001131 -0.000000426 0.000000350 11 6 -0.000000771 0.000000425 -0.000000433 12 6 -0.000000399 0.000000384 -0.000000418 13 6 -0.000000284 0.000000307 -0.000000279 14 6 -0.000000246 0.000000121 -0.000000040 15 6 -0.000000400 -0.000000025 0.000000106 16 6 -0.000000468 -0.000000057 0.000000170 17 6 -0.000000755 -0.000000222 0.000000260 18 6 -0.000000986 -0.000000241 0.000000156 19 6 -0.000000742 0.000000459 0.000000267 20 6 -0.000000605 -0.000000167 0.000000083 21 6 -0.000000141 0.000000038 0.000000062 22 6 0.000000167 0.000000047 -0.000000057 23 6 0.000000607 -0.000000080 -0.000000044 24 6 0.000000513 -0.000000056 -0.000000008 25 6 0.000000629 -0.000000179 0.000000134 26 6 0.000000895 -0.000000228 0.000000144 27 6 0.000001006 -0.000000193 0.000000217 28 6 0.000000881 -0.000000296 0.000000276 29 6 0.000000624 -0.000000317 0.000000293 30 6 0.000000498 -0.000000181 0.000000194 31 6 0.000001062 -0.000000420 0.000000174 32 1 -0.000000966 0.000000485 -0.000000464 33 1 -0.000000214 0.000000379 -0.000000439 34 1 -0.000000405 -0.000000035 0.000000116 35 1 -0.000001091 -0.000000138 0.000000351 36 1 -0.000000185 -0.000000020 -0.000000052 37 1 0.000000786 -0.000000076 0.000000002 38 1 0.000000999 -0.000000176 0.000000095 39 1 0.000001233 -0.000000300 0.000000170 40 1 0.000000535 -0.000000316 0.000000257 41 1 0.000000300 -0.000000192 0.000000184 42 1 -0.000000402 0.000000295 -0.000000363 43 1 -0.000000140 0.000000372 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001233 RMS 0.000000435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000049 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= 6.37D-12 DEPred=-4.46D-12 R=-1.43D+00 Trust test=-1.43D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00356 0.00464 0.00503 0.00917 Eigenvalues --- 0.01242 0.01507 0.01535 0.01712 0.01786 Eigenvalues --- 0.01816 0.01865 0.01935 0.02017 0.02060 Eigenvalues --- 0.02063 0.02075 0.02127 0.02132 0.02169 Eigenvalues --- 0.02173 0.02180 0.02200 0.02207 0.02241 Eigenvalues --- 0.02287 0.02316 0.02408 0.02482 0.02501 Eigenvalues --- 0.02563 0.03774 0.04630 0.04904 0.05144 Eigenvalues --- 0.05533 0.06169 0.06406 0.07257 0.07424 Eigenvalues --- 0.07905 0.08202 0.09460 0.12646 0.12915 Eigenvalues --- 0.15496 0.15637 0.15794 0.15965 0.15982 Eigenvalues --- 0.15990 0.16003 0.16006 0.16011 0.16112 Eigenvalues --- 0.16258 0.16740 0.19003 0.20473 0.22037 Eigenvalues --- 0.22586 0.22921 0.23225 0.23569 0.23752 Eigenvalues --- 0.23905 0.24358 0.24460 0.24720 0.24906 Eigenvalues --- 0.25071 0.25142 0.25201 0.25846 0.26051 Eigenvalues --- 0.27024 0.28171 0.31911 0.33221 0.34031 Eigenvalues --- 0.34342 0.34608 0.34960 0.35194 0.35308 Eigenvalues --- 0.35356 0.35375 0.35454 0.35531 0.35630 Eigenvalues --- 0.35810 0.35912 0.36241 0.36548 0.39442 Eigenvalues --- 0.39987 0.40491 0.40988 0.41745 0.42359 Eigenvalues --- 0.43276 0.43663 0.44546 0.45293 0.45508 Eigenvalues --- 0.46236 0.46527 0.46619 0.47017 0.48881 Eigenvalues --- 0.49131 0.51017 0.51494 0.51965 0.52146 Eigenvalues --- 0.53615 0.53825 0.54281 0.55585 0.56559 Eigenvalues --- 0.59879 0.65649 1.26357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.80618661D-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= 8.29999306D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 -0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10775 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 -0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00001 -0.00001 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40450 0.00000 0.00000 0.00000 0.00000 -2.40450 D23 -1.31287 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98403 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00001 0.00001 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00001 0.00001 2.23495 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09641 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00006 0.00006 -3.06302 D80 0.07791 0.00000 0.00000 0.00006 0.00006 0.07797 D81 0.09100 0.00000 0.00000 0.00006 0.00006 0.09107 D82 -3.05119 0.00000 0.00000 0.00006 0.00006 -3.05113 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00001 -0.00001 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00068 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-7.573469D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184784 5.343187 7.723521 2 9 0 -0.332766 7.422862 1.451152 3 9 0 2.956467 10.172030 4.812079 4 8 0 2.719878 5.928276 5.038331 5 1 0 1.770010 5.751505 5.008536 6 7 0 5.165561 6.084186 1.616194 7 7 0 4.921307 8.146230 2.518983 8 7 0 4.750159 7.190514 3.460053 9 7 0 1.883253 7.714277 8.752760 10 7 0 -0.100696 9.169681 15.948717 11 6 0 5.167462 7.431738 1.436029 12 6 0 4.895164 5.971164 2.902130 13 6 0 4.418456 7.541072 4.817356 14 6 0 2.919760 7.320820 5.137692 15 6 0 2.017160 8.107182 4.122112 16 6 0 1.204390 7.406630 3.225038 17 6 0 0.443672 8.112395 2.303396 18 6 0 0.410606 9.510717 2.296928 19 6 0 1.250644 10.169624 3.163454 20 6 0 2.056189 9.500042 4.038299 21 6 0 2.568439 7.838159 6.474820 22 6 0 2.205166 7.114603 7.599462 23 6 0 1.744213 5.491290 9.353239 24 6 0 1.633760 6.831454 9.734282 25 6 0 1.264325 7.310651 11.076050 26 6 0 1.086649 6.428561 12.150762 27 6 0 0.735397 6.902414 13.404897 28 6 0 0.556612 8.278245 13.604551 29 6 0 0.734842 9.169358 12.537015 30 6 0 1.085636 8.685209 11.287137 31 6 0 0.194133 8.770665 14.897390 32 1 0 5.361701 7.901435 0.481401 33 1 0 4.794998 5.055286 3.466194 34 1 0 1.195813 6.324237 3.179027 35 1 0 -0.316360 10.018579 1.665155 36 1 0 2.580949 8.914992 6.606243 37 1 0 1.577264 4.609407 9.956267 38 1 0 1.227846 5.360887 12.019520 39 1 0 0.600487 6.214927 14.232807 40 1 0 0.596691 10.233714 12.693935 41 1 0 1.225531 9.366182 10.455125 42 1 0 4.677848 8.588577 4.957671 43 1 0 5.001599 6.923036 5.505289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071473 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799804 4.941687 4.256361 0.000000 5 H 2.776672 4.457588 4.581191 0.966635 0.000000 6 N 6.836194 5.661351 5.639526 4.209120 4.811281 7 N 6.514049 5.410065 3.636311 4.014066 4.675816 8 N 5.307629 5.470448 3.732927 2.864655 3.653742 9 N 2.602368 7.636043 4.766687 4.205559 4.229008 10 N 9.355176 14.604267 11.592051 11.725991 11.613398 11 C 7.265740 5.500257 4.878055 4.607347 5.208519 12 C 5.566537 5.616406 5.005370 3.049109 3.775153 13 C 4.273849 5.824038 3.009881 2.352681 3.202087 14 C 3.337325 4.917308 2.869977 1.410321 1.949707 15 C 4.542897 3.622772 2.371065 2.465948 2.529040 16 C 5.045326 2.347294 3.638119 2.787519 2.498045 17 C 6.330699 1.343365 4.104842 4.175088 3.827631 18 C 7.068516 2.372146 3.639330 5.067731 4.830369 19 C 6.705320 3.603313 2.372298 4.864446 4.815998 20 C 5.556694 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816073 2.891752 2.394595 2.672377 22 C 1.775872 6.658667 4.204975 2.869093 2.959779 23 C 1.694703 8.395701 6.633326 4.445370 4.352565 24 C 2.561587 8.533887 6.094021 4.903809 4.849487 25 C 3.994697 9.757149 7.091415 6.362676 6.285012 26 C 4.688753 10.839051 8.447843 7.314670 7.206718 27 C 6.067120 12.012654 9.458333 8.653701 8.537792 28 C 6.771412 12.215882 9.308774 9.142330 9.041472 29 C 6.317566 11.273260 8.100346 8.406857 8.332544 30 C 5.007654 10.017583 6.901958 7.022749 6.963893 31 C 8.196016 13.523886 10.550251 10.566911 10.458878 32 H 8.311783 5.796241 5.449360 5.624784 6.165825 33 H 5.002094 5.996647 5.601132 2.745879 3.466135 34 H 4.753205 2.555208 4.535667 2.436507 2.001207 35 H 8.051014 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222652 3.376111 3.635648 37 H 2.427481 9.159734 7.701146 5.218340 5.081493 38 H 4.401323 10.880149 8.836426 7.161361 7.042756 39 H 6.755793 12.872482 10.486154 9.439936 9.309657 40 H 7.151525 11.626047 8.227758 9.036205 8.973975 41 H 4.956441 9.342179 5.957306 6.587407 6.559548 42 H 4.939418 6.225819 2.343433 3.304142 4.062891 43 H 3.918025 6.718728 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022550 6.948118 6.042038 0.000000 10 N 15.578027 14.374482 13.543065 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024987 15.536797 12 C 1.318908 2.208709 1.348748 6.807343 14.331872 13 C 3.595569 2.429320 1.440551 4.684513 12.123626 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503839 3.317471 2.957682 4.649216 12.061625 16 C 4.475278 3.854996 3.560114 5.577742 12.911374 17 C 5.184797 4.482950 4.553411 6.620060 13.697043 18 C 5.900348 4.717791 5.056473 6.861024 13.665616 19 C 5.866122 4.240664 4.605395 6.137529 12.895307 20 C 5.215636 3.514261 3.595241 5.044305 12.108647 21 C 5.781670 4.612975 3.777322 2.381982 9.932369 22 C 6.754642 5.852602 4.859779 1.339154 8.902269 23 C 8.480507 7.990600 6.830279 2.306854 7.773968 24 C 8.884558 8.037235 7.014757 1.343506 6.862568 25 C 10.305956 9.343185 8.376686 2.437962 5.390933 26 C 11.301913 10.508386 9.462045 3.719417 4.831975 27 C 12.620196 11.729111 10.728524 4.859946 3.508642 28 C 13.029850 11.914605 11.030857 5.061413 2.592649 29 C 12.182524 10.905698 10.120762 4.213869 3.512525 30 C 10.813799 9.585583 8.770751 2.828775 4.834503 31 C 14.433378 13.265031 12.412369 6.459532 1.162509 32 H 2.151423 2.098955 3.122781 8.974966 16.452480 33 H 2.149057 3.235289 2.135708 6.595171 14.025315 34 H 4.273051 4.199359 3.669167 5.785438 13.146957 35 H 6.747837 5.627421 6.073650 7.770602 14.310391 36 H 6.292398 4.772208 4.192590 2.556567 9.723060 37 H 9.198242 8.888472 7.676599 3.343991 7.714992 38 H 11.147104 10.566929 9.434972 4.079181 5.631210 39 H 13.417746 12.633808 11.585499 5.824470 3.488062 40 H 12.681069 11.251202 10.572461 4.851357 3.494584 41 H 10.218710 8.839084 8.129425 2.461592 5.654824 42 H 4.204201 2.490411 2.050041 4.793418 11.998968 43 H 3.981910 3.228107 2.077921 4.571238 11.838328 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521894 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563214 1.569858 0.000000 16 C 4.348233 3.973240 3.589397 2.570623 1.398610 17 C 4.850754 4.975855 4.737649 3.845886 2.404916 18 C 5.262223 5.745081 5.127857 4.377378 2.807529 19 C 5.081485 5.565777 4.436181 3.846978 2.400049 20 C 4.552990 4.669436 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501601 1.476136 2.431361 22 C 6.845706 5.532492 3.580592 2.571670 3.621122 23 C 8.841165 7.195525 5.650435 4.743409 5.855090 24 C 9.039270 7.619394 5.695108 4.798117 5.768096 25 C 10.400921 9.043793 7.012338 6.164793 7.039778 26 C 11.509340 10.012552 8.131265 7.303395 8.254868 27 C 12.774083 11.334858 9.365825 8.561144 9.447989 28 C 13.040301 11.776564 9.626632 8.842445 9.595786 29 C 12.078880 10.971223 8.707093 7.933533 8.578062 30 C 10.736705 9.601400 7.367144 6.560583 7.248409 31 C 14.413014 13.184201 10.998358 10.236347 10.948527 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178598 34 H 4.476449 3.726463 3.814477 2.793124 2.177823 35 H 6.067665 6.713543 6.204264 5.459752 3.890423 36 H 5.968351 5.267084 2.909331 2.193814 2.672326 37 H 9.666930 7.913513 6.563188 5.689703 6.816546 38 H 11.481258 9.846241 8.173394 7.352787 8.398464 39 H 13.641680 12.119733 10.246281 9.451093 10.383340 40 H 12.469302 11.511979 9.159515 8.424869 8.945168 41 H 10.031201 9.057598 6.731288 5.943821 6.505291 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550764 4.689416 4.990838 4.258809 2.993474 22 C 4.496934 5.669812 6.089226 5.470140 4.288869 23 C 6.443196 7.632947 8.229569 7.774564 6.664533 24 C 6.548698 7.633819 7.999299 7.380104 6.304287 25 C 7.851827 8.847357 9.090770 8.413268 7.412855 26 C 8.979924 10.010961 10.346727 9.736229 8.728463 27 C 10.203123 11.171056 11.414714 10.762309 9.809451 28 C 10.436168 11.302936 11.375527 10.633696 9.759851 29 C 9.488972 10.292177 10.250904 9.440880 8.607176 30 C 8.163718 9.024846 9.053230 8.259838 7.358775 31 C 11.795126 12.613654 12.624031 11.864170 11.041698 32 H 5.005558 5.248922 5.513553 5.407299 5.112091 33 H 4.298771 5.443533 6.359319 6.229811 5.252069 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401206 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898282 2.685515 37 H 7.298830 8.492490 9.167845 8.784361 7.692205 38 H 9.029314 10.128613 10.602724 10.077419 9.028767 39 H 11.088545 12.080391 12.384001 11.772549 10.809211 40 H 9.900592 10.605976 10.423776 9.553106 8.808430 41 H 7.490957 8.284563 8.200071 7.335844 6.471751 42 H 4.057576 5.019978 5.112656 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537114 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033158 4.736673 3.022748 2.510185 1.401663 27 C 7.229221 5.992355 4.407370 3.779617 2.422798 28 C 7.421199 6.335052 5.220264 4.269945 2.798287 29 C 6.471815 5.546468 4.968244 3.758878 2.422719 30 C 5.106329 4.161622 3.791412 2.479557 1.402105 31 C 8.800374 7.748970 6.625304 5.700065 4.228426 32 H 6.612668 7.826213 9.879500 10.032857 11.374713 33 H 4.664094 5.294518 6.644900 7.241349 8.686900 34 H 3.877926 4.602578 6.254234 6.589419 7.958686 35 H 6.017406 7.071575 9.156907 8.892219 9.919495 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496398 1.081311 2.233822 2.940844 38 H 6.219145 4.854646 2.718951 2.747662 2.166344 39 H 8.166645 6.883726 5.063788 4.656660 3.406818 40 H 6.950099 6.186251 5.913344 4.627141 3.406991 41 H 4.470021 3.766179 4.061769 2.666666 2.147617 42 H 2.704528 3.907149 6.125391 5.930427 7.121783 43 H 2.774474 3.498899 5.240914 5.406950 6.719438 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514768 13.762902 13.980269 12.975102 11.647444 33 H 9.542508 10.893579 11.451535 10.755941 9.386312 34 H 8.973006 10.252546 10.626301 9.791790 8.445577 35 H 11.171599 12.191728 12.097108 10.955526 9.814581 36 H 6.257553 7.326543 7.312981 6.216660 4.919301 37 H 2.892375 4.226071 5.273716 5.306891 4.315678 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324838 9.473209 9.583810 8.563355 7.278424 43 H 7.728755 8.978013 9.337695 8.526216 7.202068 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870285 4.163016 0.000000 34 H 12.012843 5.207625 3.827118 0.000000 35 H 13.300749 6.174460 7.348741 4.269267 0.000000 36 H 8.629069 6.802468 5.446031 4.514026 5.833238 37 H 6.606346 10.720657 7.257663 7.001223 10.079062 38 H 4.580096 12.516841 9.272397 8.892884 11.458252 39 H 2.671814 14.649732 11.612866 11.070340 13.162609 40 H 2.675402 13.315061 11.383897 10.304196 11.068602 41 H 4.599145 10.896263 8.953774 7.886439 8.947996 42 H 10.905726 4.580045 3.836974 4.518338 6.150422 43 H 10.711537 5.130925 2.772919 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615596 2.223472 0.000000 39 H 8.329290 4.671251 2.453896 0.000000 40 H 6.537301 6.331602 4.959601 4.303347 0.000000 41 H 4.105438 4.795777 4.299968 4.959029 2.482000 42 H 2.687252 7.101645 8.496481 10.406115 8.900118 43 H 3.322580 6.073726 7.688740 9.800040 9.057618 41 42 43 41 H 0.000000 42 H 6.537978 0.000000 43 H 6.687939 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156150 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349623990 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000052 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2171. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1717 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2936 852. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000381 -0.000000053 -0.000000068 2 9 -0.000000756 -0.000000154 0.000000390 3 9 -0.000000644 0.000000118 -0.000000097 4 8 -0.000000082 0.000000075 -0.000000138 5 1 -0.000000063 -0.000000009 0.000000042 6 7 -0.000000605 0.000000439 -0.000000422 7 7 -0.000000697 0.000000423 -0.000000399 8 7 -0.000000469 0.000000342 -0.000000367 9 7 0.000000231 -0.000000083 0.000000031 10 7 0.000001124 -0.000000423 0.000000360 11 6 -0.000000772 0.000000431 -0.000000438 12 6 -0.000000394 0.000000352 -0.000000463 13 6 -0.000000298 0.000000294 -0.000000351 14 6 -0.000000152 0.000000077 -0.000000118 15 6 -0.000000514 0.000000095 0.000000005 16 6 -0.000000527 -0.000000034 0.000000140 17 6 -0.000000715 -0.000000175 0.000000235 18 6 -0.000000896 -0.000000109 0.000000315 19 6 -0.000000810 -0.000000014 0.000000193 20 6 -0.000000593 0.000000048 0.000000040 21 6 -0.000000101 0.000000120 -0.000000085 22 6 0.000000130 -0.000000001 0.000000036 23 6 0.000000572 -0.000000058 0.000000066 24 6 0.000000526 -0.000000146 0.000000082 25 6 0.000000629 -0.000000197 0.000000105 26 6 0.000000895 -0.000000217 0.000000134 27 6 0.000001022 -0.000000367 0.000000156 28 6 0.000000885 -0.000000286 0.000000250 29 6 0.000000661 -0.000000240 0.000000171 30 6 0.000000498 -0.000000188 0.000000182 31 6 0.000001016 -0.000000341 0.000000373 32 1 -0.000000968 0.000000480 -0.000000448 33 1 -0.000000212 0.000000364 -0.000000436 34 1 -0.000000391 -0.000000045 0.000000112 35 1 -0.000001025 -0.000000176 0.000000407 36 1 -0.000000189 0.000000058 -0.000000034 37 1 0.000000775 -0.000000115 0.000000026 38 1 0.000000979 -0.000000197 0.000000100 39 1 0.000001205 -0.000000321 0.000000210 40 1 0.000000545 -0.000000268 0.000000281 41 1 0.000000326 -0.000000169 0.000000179 42 1 -0.000000399 0.000000325 -0.000000340 43 1 -0.000000128 0.000000348 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001205 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000018 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= -6.01D-10 DEPred=-7.57D-12 R= 7.93D+01 Trust test= 7.93D+01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00347 0.00464 0.00494 0.00925 Eigenvalues --- 0.01240 0.01507 0.01533 0.01713 0.01786 Eigenvalues --- 0.01816 0.01859 0.01956 0.02018 0.02061 Eigenvalues --- 0.02063 0.02066 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02175 0.02201 0.02207 0.02228 Eigenvalues --- 0.02287 0.02316 0.02408 0.02482 0.02501 Eigenvalues --- 0.02567 0.03772 0.04631 0.04908 0.05116 Eigenvalues --- 0.05526 0.06150 0.06405 0.07251 0.07436 Eigenvalues --- 0.07879 0.08212 0.09468 0.12635 0.12889 Eigenvalues --- 0.15540 0.15614 0.15811 0.15968 0.15976 Eigenvalues --- 0.15989 0.16003 0.16006 0.16011 0.16118 Eigenvalues --- 0.16238 0.16695 0.19019 0.20521 0.22037 Eigenvalues --- 0.22598 0.22924 0.23219 0.23555 0.23744 Eigenvalues --- 0.23906 0.24368 0.24443 0.24750 0.24906 Eigenvalues --- 0.25071 0.25144 0.25213 0.25845 0.25980 Eigenvalues --- 0.27084 0.28193 0.31927 0.33225 0.34072 Eigenvalues --- 0.34359 0.34608 0.34954 0.35199 0.35306 Eigenvalues --- 0.35356 0.35371 0.35455 0.35532 0.35624 Eigenvalues --- 0.35814 0.35911 0.36258 0.36533 0.39415 Eigenvalues --- 0.39924 0.40433 0.40967 0.41739 0.42359 Eigenvalues --- 0.43255 0.43643 0.44568 0.45291 0.45492 Eigenvalues --- 0.46240 0.46517 0.46620 0.46976 0.48900 Eigenvalues --- 0.49184 0.51015 0.51508 0.51997 0.52136 Eigenvalues --- 0.53498 0.53726 0.54268 0.55474 0.56575 Eigenvalues --- 0.59888 0.65709 1.26336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.62352188D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.55018217D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00009 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40450 -0.00000 0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98403 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10805 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94748 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23495 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09641 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06302 -0.00000 0.00000 -0.00005 -0.00005 -3.06306 D80 0.07797 -0.00000 0.00000 -0.00005 -0.00005 0.07792 D81 0.09107 -0.00000 0.00000 -0.00005 -0.00005 0.09102 D82 -3.05113 -0.00000 0.00000 -0.00005 -0.00005 -3.05118 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.509056D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184799 5.343187 7.723524 2 9 0 -0.332773 7.422838 1.451163 3 9 0 2.956454 10.172031 4.812075 4 8 0 2.719893 5.928276 5.038333 5 1 0 1.770026 5.751499 5.008541 6 7 0 5.165565 6.084199 1.616190 7 7 0 4.921300 8.146242 2.518978 8 7 0 4.750161 7.190526 3.460049 9 7 0 1.883257 7.714276 8.752761 10 7 0 -0.100701 9.169686 15.948713 11 6 0 5.167457 7.431751 1.436023 12 6 0 4.895172 5.971177 2.902126 13 6 0 4.418460 7.541082 4.817353 14 6 0 2.919767 7.320821 5.137692 15 6 0 2.017158 8.107176 4.122114 16 6 0 1.204390 7.406617 3.225045 17 6 0 0.443664 8.112376 2.303403 18 6 0 0.410589 9.510698 2.296934 19 6 0 1.250627 10.169612 3.163456 20 6 0 2.056179 9.500037 4.038299 21 6 0 2.568444 7.838159 6.474820 22 6 0 2.205174 7.114603 7.599463 23 6 0 1.744224 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086596 6.428557 12.150750 27 6 0 0.735342 6.902411 13.404884 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734892 9.169364 12.537025 30 6 0 1.085687 8.685214 11.287147 31 6 0 0.194129 8.770668 14.897387 32 1 0 5.361690 7.901449 0.481395 33 1 0 4.795014 5.055298 3.466190 34 1 0 1.195820 6.324224 3.179034 35 1 0 -0.316382 10.018555 1.665163 36 1 0 2.580949 8.914993 6.606243 37 1 0 1.577281 4.609406 9.956269 38 1 0 1.227748 5.360878 12.019498 39 1 0 0.600390 6.214921 14.232784 40 1 0 0.596782 10.233724 12.693954 41 1 0 1.225623 9.366189 10.455145 42 1 0 4.677845 8.588589 4.957667 43 1 0 5.001609 6.923050 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071466 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836198 5.661352 5.639524 4.209120 4.811280 7 N 6.514052 5.410067 3.636308 4.014066 4.675816 8 N 5.307633 5.470449 3.732925 2.864654 3.653742 9 N 2.602368 7.636036 4.766688 4.205559 4.229006 10 N 9.355177 14.604256 11.592049 11.725992 11.613397 11 C 7.265743 5.500258 4.878053 4.607347 5.208519 12 C 5.566541 5.616406 5.005369 3.049108 3.775153 13 C 4.273853 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045322 2.347293 3.638119 2.787518 2.498044 17 C 6.330693 1.343365 4.104842 4.175087 3.827630 18 C 7.068511 2.372146 3.639330 5.067731 4.830369 19 C 6.705317 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395691 6.633327 4.445370 4.352561 24 C 2.561587 8.533878 6.094022 4.903810 4.849485 25 C 3.994698 9.757138 7.091415 6.362677 6.285009 26 C 4.688753 10.839020 8.447847 7.314671 7.206707 27 C 6.067120 12.012624 9.458336 8.653701 8.537783 28 C 6.771413 12.215871 9.308773 9.142331 9.041470 29 C 6.317567 11.273269 8.100341 8.406858 8.332549 30 C 5.007655 10.017594 6.901953 7.022750 6.963900 31 C 8.196017 13.523875 10.550250 10.566911 10.458877 32 H 8.311786 5.796243 5.449357 5.624783 6.165824 33 H 5.002099 5.996647 5.601131 2.745879 3.466135 34 H 4.753199 2.555208 4.535667 2.436507 2.001206 35 H 8.051008 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159723 7.701147 5.218341 5.081490 38 H 4.401324 10.880101 8.836434 7.161362 7.042739 39 H 6.755793 12.872439 10.486159 9.439936 9.309644 40 H 7.151526 11.626070 8.227750 9.036206 8.973985 41 H 4.956442 9.342210 5.957297 6.587408 6.559562 42 H 4.939421 6.225820 2.343432 3.304142 4.062891 43 H 3.918032 6.718728 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536797 12 C 1.318908 2.208709 1.348748 6.807346 14.331875 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317471 2.957682 4.649214 12.061621 16 C 4.475278 3.854997 3.560115 5.577738 12.911368 17 C 5.184796 4.482951 4.553411 6.620054 13.697033 18 C 5.900347 4.717791 5.056473 6.861018 13.665605 19 C 5.866120 4.240663 4.605395 6.137525 12.895299 20 C 5.215634 3.514259 3.595240 5.044303 12.108642 21 C 5.781669 4.612975 3.777322 2.381983 9.932369 22 C 6.754643 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990603 6.830283 2.306854 7.773969 24 C 8.884562 8.037238 7.014761 1.343506 6.862568 25 C 10.305959 9.343188 8.376690 2.437962 5.390933 26 C 11.301926 10.508398 9.462060 3.719418 4.831976 27 C 12.620208 11.729122 10.728537 4.859947 3.508643 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182518 10.905689 10.120754 4.213867 3.512525 30 C 10.813792 9.585574 8.770743 2.828773 4.834504 31 C 14.433381 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025319 34 H 4.273052 4.199361 3.669168 5.785433 13.146951 35 H 6.747837 5.627422 6.073651 7.770596 14.310378 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198246 8.888475 7.676603 3.343991 7.714996 38 H 11.147126 10.566952 9.434997 4.079185 5.631210 39 H 13.417763 12.633825 11.585518 5.824472 3.488062 40 H 12.681056 11.251186 10.572446 4.851355 3.494584 41 H 10.218695 8.839064 8.129406 2.461587 5.654825 42 H 4.204201 2.490411 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521894 0.000000 14 C 4.332063 3.274374 1.548294 0.000000 15 C 4.194719 3.786004 2.563214 1.569858 0.000000 16 C 4.348233 3.973241 3.589397 2.570623 1.398610 17 C 4.850755 4.975855 4.737649 3.845886 2.404916 18 C 5.262222 5.745081 5.127857 4.377378 2.807529 19 C 5.081483 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580595 2.571670 3.621120 23 C 8.841168 7.195530 5.650440 4.743410 5.855087 24 C 9.039273 7.619398 5.695113 4.798117 5.768093 25 C 10.400923 9.043797 7.012343 6.164793 7.039775 26 C 11.509352 10.012567 8.131282 7.303398 8.254859 27 C 12.774093 11.334871 9.365839 8.561146 9.447980 28 C 13.040302 11.776568 9.626636 8.842445 9.595782 29 C 12.078873 10.971217 8.707084 7.933531 8.578063 30 C 10.736697 9.601394 7.367134 6.560580 7.248411 31 C 14.413015 13.184204 10.998361 10.236346 10.948523 32 H 1.081507 3.131059 4.451974 5.289728 4.948035 33 H 3.147669 1.080293 2.854217 3.382760 4.178598 34 H 4.476450 3.726463 3.814478 2.793124 2.177823 35 H 6.067665 6.713542 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672326 37 H 9.666933 7.913518 6.563192 5.689704 6.816543 38 H 11.481279 9.846265 8.173423 7.352792 8.398452 39 H 13.641696 12.119752 10.246303 9.451096 10.383329 40 H 12.469287 11.511966 9.159497 8.424865 8.945173 41 H 10.031185 9.057582 6.731265 5.943816 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089222 5.470137 4.288868 23 C 6.443189 7.632939 8.229562 7.774559 6.664531 24 C 6.548691 7.633811 7.999291 7.380099 6.304284 25 C 7.851820 8.847348 9.090761 8.413262 7.412852 26 C 8.979905 10.010936 10.346703 9.736213 8.728455 27 C 10.203105 11.171032 11.414691 10.762293 9.809443 28 C 10.436161 11.302927 11.375517 10.633688 9.759846 29 C 9.488977 10.292184 10.250909 9.440883 8.607176 30 C 8.163725 9.024854 9.053237 8.259842 7.358776 31 C 11.795119 12.613645 12.624021 11.864163 11.041693 32 H 5.005559 5.248922 5.513553 5.407297 5.112089 33 H 4.298771 5.443533 6.359318 6.229810 5.252069 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898283 2.685516 37 H 7.298824 8.492482 9.167838 8.784356 7.692203 38 H 9.029286 10.128575 10.602688 10.077397 9.028758 39 H 11.088521 12.080357 12.383969 11.772528 10.809201 40 H 9.900604 10.605994 10.423792 9.553115 8.808433 41 H 7.490976 8.284588 8.200095 7.335860 6.471758 42 H 4.057577 5.019979 5.112657 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106326 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664095 5.294521 6.644906 7.241354 8.686906 34 H 3.877925 4.602574 6.254227 6.589413 7.958679 35 H 6.017405 7.071571 9.156898 8.892209 9.919484 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940845 38 H 6.219151 4.854649 2.718949 2.747663 2.166344 39 H 8.166648 6.883728 5.063787 4.656661 3.406818 40 H 6.950094 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125395 5.930432 7.121787 43 H 2.774475 3.498903 5.240922 5.406958 6.719445 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514778 13.762911 13.980269 12.975094 11.647436 33 H 9.542525 10.893594 11.451540 10.755936 9.386307 34 H 8.972987 10.252528 10.626295 9.791796 8.445585 35 H 11.171570 12.191699 12.097096 10.955532 9.814590 36 H 6.257556 7.326545 7.312980 6.216655 4.919296 37 H 2.892374 4.226071 5.273719 5.306896 4.315682 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324857 9.473225 9.583812 8.563343 7.278411 43 H 7.728781 8.978036 9.337701 8.526205 7.202056 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012837 5.207626 3.827118 0.000000 35 H 13.300737 6.174460 7.348741 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514026 5.833237 37 H 6.606350 10.720660 7.257669 7.001216 10.079053 38 H 4.580096 12.516861 9.272424 8.892854 11.458209 39 H 2.671814 14.649746 11.612887 11.070315 13.162569 40 H 2.675402 13.315046 11.383886 10.304210 11.068623 41 H 4.599145 10.896247 8.953760 7.886458 8.948025 42 H 10.905728 4.580045 3.836974 4.518339 6.150423 43 H 10.711542 5.130925 2.772919 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615604 2.223465 0.000000 39 H 8.329294 4.671250 2.453895 0.000000 40 H 6.537293 6.331607 4.959601 4.303347 0.000000 41 H 4.105427 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101650 8.496514 10.406140 8.900095 43 H 3.322580 6.073734 7.688783 9.800073 9.057595 41 42 43 41 H 0.000000 42 H 6.537948 0.000000 43 H 6.687908 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350553495 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2851 148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 945 573. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000371 -0.000000034 -0.000000021 2 9 -0.000000759 -0.000000171 0.000000365 3 9 -0.000000559 0.000000136 -0.000000061 4 8 -0.000000113 0.000000073 -0.000000095 5 1 -0.000000041 -0.000000004 0.000000024 6 7 -0.000000575 0.000000423 -0.000000477 7 7 -0.000000716 0.000000362 -0.000000405 8 7 -0.000000440 0.000000355 -0.000000339 9 7 0.000000271 -0.000000083 0.000000038 10 7 0.000001132 -0.000000422 0.000000360 11 6 -0.000000763 0.000000468 -0.000000448 12 6 -0.000000426 0.000000399 -0.000000447 13 6 -0.000000301 0.000000269 -0.000000316 14 6 -0.000000203 0.000000175 -0.000000113 15 6 -0.000000436 0.000000008 0.000000053 16 6 -0.000000532 -0.000000020 0.000000107 17 6 -0.000000749 -0.000000098 0.000000244 18 6 -0.000000872 -0.000000143 0.000000273 19 6 -0.000000847 -0.000000004 0.000000154 20 6 -0.000000676 0.000000020 0.000000083 21 6 -0.000000090 -0.000000004 -0.000000086 22 6 0.000000142 0.000000035 0.000000003 23 6 0.000000598 -0.000000086 0.000000005 24 6 0.000000454 -0.000000107 0.000000056 25 6 0.000000644 -0.000000179 0.000000137 26 6 0.000000894 -0.000000216 0.000000099 27 6 0.000001032 -0.000000303 0.000000211 28 6 0.000000898 -0.000000324 0.000000229 29 6 0.000000623 -0.000000235 0.000000212 30 6 0.000000527 -0.000000235 0.000000158 31 6 0.000001005 -0.000000352 0.000000352 32 1 -0.000000964 0.000000477 -0.000000461 33 1 -0.000000217 0.000000364 -0.000000418 34 1 -0.000000401 -0.000000030 0.000000124 35 1 -0.000001030 -0.000000191 0.000000416 36 1 -0.000000189 0.000000066 -0.000000042 37 1 0.000000782 -0.000000119 0.000000024 38 1 0.000000993 -0.000000189 0.000000101 39 1 0.000001215 -0.000000306 0.000000208 40 1 0.000000534 -0.000000282 0.000000283 41 1 0.000000303 -0.000000172 0.000000169 42 1 -0.000000390 0.000000321 -0.000000350 43 1 -0.000000128 0.000000356 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001215 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000013 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= 5.88D-10 DEPred=-4.51D-12 R=-1.31D+02 Trust test=-1.31D+02 RLast= 9.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00352 0.00464 0.00499 0.00918 Eigenvalues --- 0.01235 0.01508 0.01533 0.01714 0.01786 Eigenvalues --- 0.01816 0.01865 0.01954 0.02017 0.02060 Eigenvalues --- 0.02063 0.02072 0.02127 0.02133 0.02169 Eigenvalues --- 0.02173 0.02178 0.02200 0.02207 0.02239 Eigenvalues --- 0.02287 0.02316 0.02409 0.02482 0.02501 Eigenvalues --- 0.02568 0.03787 0.04630 0.04908 0.05123 Eigenvalues --- 0.05523 0.06156 0.06405 0.07256 0.07451 Eigenvalues --- 0.07886 0.08210 0.09472 0.12621 0.12921 Eigenvalues --- 0.15542 0.15630 0.15805 0.15968 0.15977 Eigenvalues --- 0.15990 0.16003 0.16006 0.16012 0.16116 Eigenvalues --- 0.16230 0.16740 0.19016 0.20485 0.22037 Eigenvalues --- 0.22599 0.22921 0.23221 0.23559 0.23745 Eigenvalues --- 0.23907 0.24369 0.24457 0.24772 0.24907 Eigenvalues --- 0.25071 0.25147 0.25227 0.25844 0.25978 Eigenvalues --- 0.27088 0.28187 0.31944 0.33238 0.34048 Eigenvalues --- 0.34355 0.34610 0.34954 0.35200 0.35311 Eigenvalues --- 0.35356 0.35372 0.35456 0.35533 0.35630 Eigenvalues --- 0.35821 0.35914 0.36256 0.36522 0.39394 Eigenvalues --- 0.39961 0.40480 0.40956 0.41734 0.42360 Eigenvalues --- 0.43297 0.43653 0.44560 0.45315 0.45523 Eigenvalues --- 0.46231 0.46522 0.46617 0.46994 0.48872 Eigenvalues --- 0.49150 0.51020 0.51509 0.52019 0.52140 Eigenvalues --- 0.53552 0.53715 0.54272 0.55441 0.56566 Eigenvalues --- 0.59891 0.65667 1.26336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.62145241D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.28861063D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00009 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40450 0.00000 0.00000 0.00000 0.00000 -2.40450 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94748 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06306 0.00000 0.00000 0.00003 0.00003 -3.06303 D80 0.07792 0.00000 0.00000 0.00003 0.00003 0.07796 D81 0.09102 0.00000 0.00000 0.00003 0.00003 0.09105 D82 -3.05118 0.00000 0.00000 0.00003 0.00003 -3.05115 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.125890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184790 5.343186 7.723523 2 9 0 -0.332770 7.422855 1.451158 3 9 0 2.956464 10.172030 4.812077 4 8 0 2.719883 5.928276 5.038331 5 1 0 1.770016 5.751503 5.008538 6 7 0 5.165562 6.084190 1.616192 7 7 0 4.921305 8.146234 2.518981 8 7 0 4.750160 7.190518 3.460051 9 7 0 1.883255 7.714276 8.752760 10 7 0 -0.100699 9.169683 15.948715 11 6 0 5.167461 7.431742 1.436026 12 6 0 4.895166 5.971168 2.902127 13 6 0 4.418458 7.541075 4.817354 14 6 0 2.919763 7.320820 5.137692 15 6 0 2.017160 8.107180 4.122113 16 6 0 1.204390 7.406626 3.225041 17 6 0 0.443669 8.112389 2.303399 18 6 0 0.410600 9.510711 2.296932 19 6 0 1.250639 10.169620 3.163456 20 6 0 2.056187 9.500040 4.038300 21 6 0 2.568442 7.838159 6.474820 22 6 0 2.205169 7.114603 7.599463 23 6 0 1.744217 5.491290 9.353240 24 6 0 1.633761 6.831454 9.734282 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086632 6.428560 12.150758 27 6 0 0.735380 6.902413 13.404893 28 6 0 0.556611 8.278246 13.604550 29 6 0 0.734857 9.169361 12.537017 30 6 0 1.085651 8.685211 11.287139 31 6 0 0.194131 8.770666 14.897388 32 1 0 5.361698 7.901440 0.481399 33 1 0 4.795003 5.055290 3.466191 34 1 0 1.195815 6.324233 3.179030 35 1 0 -0.316368 10.018572 1.665159 36 1 0 2.580950 8.914992 6.606243 37 1 0 1.577269 4.609406 9.956268 38 1 0 1.227816 5.360884 12.019513 39 1 0 0.600457 6.214925 14.232800 40 1 0 0.596719 10.233717 12.693940 41 1 0 1.225559 9.366184 10.455131 42 1 0 4.677848 8.588580 4.957670 43 1 0 5.001603 6.923039 5.505287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071470 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776670 4.457587 4.581192 0.966635 0.000000 6 N 6.836196 5.661353 5.639524 4.209120 4.811281 7 N 6.514050 5.410067 3.636309 4.014066 4.675816 8 N 5.307631 5.470449 3.732926 2.864655 3.653742 9 N 2.602368 7.636039 4.766688 4.205559 4.229007 10 N 9.355177 14.604261 11.592051 11.725992 11.613397 11 C 7.265742 5.500259 4.878054 4.607347 5.208520 12 C 5.566539 5.616407 5.005369 3.049109 3.775153 13 C 4.273851 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542897 3.622771 2.371065 2.465948 2.529040 16 C 5.045325 2.347293 3.638119 2.787519 2.498045 17 C 6.330697 1.343365 4.104842 4.175088 3.827631 18 C 7.068514 2.372146 3.639330 5.067732 4.830369 19 C 6.705319 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658664 4.204976 2.869093 2.959778 23 C 1.694703 8.395696 6.633327 4.445370 4.352563 24 C 2.561587 8.533883 6.094021 4.903809 4.849486 25 C 3.994698 9.757143 7.091416 6.362676 6.285010 26 C 4.688753 10.839040 8.447845 7.314671 7.206714 27 C 6.067120 12.012643 9.458334 8.653701 8.537789 28 C 6.771412 12.215876 9.308774 9.142330 9.041471 29 C 6.317566 11.273260 8.100345 8.406857 8.332545 30 C 5.007654 10.017584 6.901956 7.022749 6.963895 31 C 8.196017 13.523880 10.550251 10.566911 10.458877 32 H 8.311785 5.796244 5.449358 5.624784 6.165825 33 H 5.002096 5.996648 5.601131 2.745879 3.466135 34 H 4.753203 2.555207 4.535667 2.436507 2.001207 35 H 8.051011 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635648 37 H 2.427481 9.159729 7.701146 5.218341 5.081492 38 H 4.401323 10.880133 8.836429 7.161361 7.042750 39 H 6.755793 12.872466 10.486156 9.439936 9.309653 40 H 7.151525 11.626051 8.227756 9.036205 8.973978 41 H 4.956442 9.342186 5.957304 6.587407 6.559552 42 H 4.939419 6.225820 2.343432 3.304142 4.062891 43 H 3.918028 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022551 6.948118 6.042039 0.000000 10 N 15.578029 14.374482 13.543066 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807345 14.331874 13 C 3.595569 2.429320 1.440551 4.684514 12.123627 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503839 3.317471 2.957682 4.649215 12.061623 16 C 4.475279 3.854997 3.560115 5.577740 12.911371 17 C 5.184797 4.482951 4.553412 6.620057 13.697038 18 C 5.900349 4.717792 5.056473 6.861021 13.665610 19 C 5.866122 4.240664 4.605395 6.137527 12.895303 20 C 5.215635 3.514260 3.595241 5.044304 12.108645 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754643 5.852602 4.859780 1.339154 8.902270 23 C 8.480510 7.990602 6.830281 2.306854 7.773968 24 C 8.884560 8.037237 7.014759 1.343506 6.862568 25 C 10.305958 9.343186 8.376688 2.437962 5.390933 26 C 11.301918 10.508390 9.462051 3.719417 4.831976 27 C 12.620201 11.729115 10.728529 4.859946 3.508643 28 C 13.029852 11.914605 11.030859 5.061413 2.592649 29 C 12.182522 10.905696 10.120760 4.213869 3.512525 30 C 10.813797 9.585580 8.770749 2.828774 4.834504 31 C 14.433380 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452480 33 H 2.149057 3.235289 2.135708 6.595173 14.025318 34 H 4.273053 4.199361 3.669168 5.785435 13.146954 35 H 6.747838 5.627422 6.073651 7.770599 14.310384 36 H 6.292398 4.772208 4.192589 2.556567 9.723060 37 H 9.198244 8.888474 7.676601 3.343991 7.714994 38 H 11.147112 10.566937 9.434980 4.079182 5.631210 39 H 13.417753 12.633814 11.585505 5.824471 3.488062 40 H 12.681065 11.251197 10.572457 4.851356 3.494584 41 H 10.218705 8.839078 8.129420 2.461590 5.654825 42 H 4.204201 2.490411 2.050041 4.793420 11.998970 43 H 3.981910 3.228107 2.077921 4.571240 11.838331 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563214 1.569858 0.000000 16 C 4.348234 3.973241 3.589397 2.570623 1.398610 17 C 4.850756 4.975855 4.737649 3.845886 2.404916 18 C 5.262223 5.745081 5.127857 4.377378 2.807529 19 C 5.081484 5.565777 4.436182 3.846978 2.400049 20 C 4.552989 4.669436 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845706 5.532493 3.580594 2.571670 3.621121 23 C 8.841166 7.195528 5.650437 4.743410 5.855089 24 C 9.039272 7.619396 5.695110 4.798117 5.768095 25 C 10.400922 9.043795 7.012340 6.164793 7.039777 26 C 11.509345 10.012558 8.131271 7.303396 8.254865 27 C 12.774087 11.334863 9.365830 8.561145 9.447985 28 C 13.040302 11.776566 9.626634 8.842445 9.595784 29 C 12.078878 10.971222 8.707091 7.933532 8.578062 30 C 10.736703 9.601399 7.367141 6.560582 7.248409 31 C 14.413015 13.184203 10.998360 10.236347 10.948525 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178598 34 H 4.476451 3.726464 3.814478 2.793124 2.177823 35 H 6.067666 6.713543 6.204265 5.459752 3.890423 36 H 5.968351 5.267084 2.909331 2.193814 2.672325 37 H 9.666932 7.913516 6.563190 5.689704 6.816545 38 H 11.481265 9.846250 8.173403 7.352789 8.398460 39 H 13.641686 12.119740 10.246288 9.451094 10.383336 40 H 12.469297 11.511976 9.159510 8.424868 8.945169 41 H 10.031196 9.057594 6.731281 5.943820 6.505293 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990837 4.258808 2.993474 22 C 4.496932 5.669810 6.089224 5.470139 4.288868 23 C 6.443193 7.632944 8.229566 7.774562 6.664532 24 C 6.548695 7.633815 7.999295 7.380101 6.304286 25 C 7.851823 8.847353 9.090765 8.413265 7.412853 26 C 8.979917 10.010952 10.346718 9.736223 8.728460 27 C 10.203116 11.171047 11.414705 10.762303 9.809448 28 C 10.436164 11.302931 11.375522 10.633692 9.759849 29 C 9.488972 10.292177 10.250903 9.440879 8.607175 30 C 8.163719 9.024846 9.053230 8.259838 7.358775 31 C 11.795122 12.613649 12.624026 11.864167 11.041696 32 H 5.005560 5.248923 5.513554 5.407298 5.112091 33 H 4.298772 5.443533 6.359319 6.229810 5.252069 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298828 8.492487 9.167842 8.784359 7.692204 38 H 9.029305 10.128600 10.602711 10.077411 9.028764 39 H 11.088537 12.080379 12.383990 11.772541 10.809208 40 H 9.900594 10.605979 10.423779 9.553107 8.808430 41 H 7.490962 8.284568 8.200076 7.335848 6.471752 42 H 4.057577 5.019979 5.112657 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736673 3.022747 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421199 6.335052 5.220265 4.269945 2.798287 29 C 6.471814 5.546467 4.968244 3.758878 2.422719 30 C 5.106328 4.161621 3.791412 2.479557 1.402105 31 C 8.800374 7.748970 6.625304 5.700065 4.228427 32 H 6.612668 7.826213 9.879502 10.032858 11.374714 33 H 4.664095 5.294520 6.644903 7.241352 8.686903 34 H 3.877926 4.602576 6.254231 6.589416 7.958683 35 H 6.017405 7.071573 9.156903 8.892214 9.919490 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233822 2.940844 38 H 6.219147 4.854647 2.718950 2.747662 2.166344 39 H 8.166646 6.883727 5.063788 4.656661 3.406818 40 H 6.950097 6.186251 5.913345 4.627141 3.406991 41 H 4.470019 3.766178 4.061769 2.666666 2.147617 42 H 2.704528 3.907150 6.125392 5.930429 7.121785 43 H 2.774475 3.498901 5.240917 5.406954 6.719441 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427398 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514772 13.762906 13.980269 12.975100 11.647442 33 H 9.542515 10.893585 11.451538 10.755940 9.386312 34 H 8.972999 10.252539 10.626298 9.791790 8.445578 35 H 11.171588 12.191717 12.097101 10.955525 9.814581 36 H 6.257554 7.326544 7.312981 6.216659 4.919300 37 H 2.892375 4.226071 5.273717 5.306893 4.315679 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148699 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324845 9.473214 9.583811 8.563352 7.278421 43 H 7.728764 8.978021 9.337698 8.526214 7.202066 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870288 4.163016 0.000000 34 H 12.012840 5.207627 3.827118 0.000000 35 H 13.300743 6.174461 7.348741 4.269267 0.000000 36 H 8.629069 6.802468 5.446031 4.514025 5.833237 37 H 6.606348 10.720659 7.257666 7.001220 10.079058 38 H 4.580096 12.516848 9.272407 8.892874 11.458237 39 H 2.671814 14.649737 11.612874 11.070331 13.162594 40 H 2.675402 13.315056 11.383895 10.304198 11.068605 41 H 4.599145 10.896258 8.953771 7.886443 8.948002 42 H 10.905727 4.580045 3.836974 4.518339 6.150423 43 H 10.711540 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615599 2.223470 0.000000 39 H 8.329291 4.671251 2.453896 0.000000 40 H 6.537298 6.331604 4.959601 4.303347 0.000000 41 H 4.105435 4.795779 4.299968 4.959029 2.482000 42 H 2.687252 7.101647 8.496492 10.406123 8.900111 43 H 3.322580 6.073730 7.688754 9.800051 9.057612 41 42 43 41 H 0.000000 42 H 6.537969 0.000000 43 H 6.687931 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349550849 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1924 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1784 1280. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000005 -0.000000058 2 9 -0.000000759 -0.000000171 0.000000374 3 9 -0.000000578 0.000000150 -0.000000039 4 8 -0.000000072 0.000000106 -0.000000138 5 1 -0.000000080 -0.000000012 0.000000030 6 7 -0.000000611 0.000000436 -0.000000453 7 7 -0.000000680 0.000000414 -0.000000379 8 7 -0.000000472 0.000000363 -0.000000415 9 7 0.000000251 -0.000000060 -0.000000007 10 7 0.000001132 -0.000000427 0.000000344 11 6 -0.000000783 0.000000432 -0.000000415 12 6 -0.000000377 0.000000362 -0.000000423 13 6 -0.000000309 0.000000297 -0.000000346 14 6 -0.000000190 0.000000095 -0.000000088 15 6 -0.000000460 0.000000006 0.000000053 16 6 -0.000000526 -0.000000059 0.000000122 17 6 -0.000000727 -0.000000100 0.000000245 18 6 -0.000000888 -0.000000118 0.000000308 19 6 -0.000000859 -0.000000016 0.000000148 20 6 -0.000000629 0.000000044 0.000000021 21 6 -0.000000112 0.000000084 -0.000000041 22 6 0.000000144 -0.000000006 0.000000005 23 6 0.000000592 -0.000000105 0.000000020 24 6 0.000000525 -0.000000121 0.000000066 25 6 0.000000621 -0.000000183 0.000000126 26 6 0.000000880 -0.000000222 0.000000169 27 6 0.000000998 -0.000000259 0.000000188 28 6 0.000000886 -0.000000299 0.000000256 29 6 0.000000651 -0.000000285 0.000000264 30 6 0.000000504 -0.000000169 0.000000193 31 6 0.000001038 -0.000000381 0.000000275 32 1 -0.000000968 0.000000480 -0.000000453 33 1 -0.000000212 0.000000354 -0.000000431 34 1 -0.000000392 -0.000000046 0.000000120 35 1 -0.000001025 -0.000000183 0.000000410 36 1 -0.000000192 0.000000044 -0.000000034 37 1 0.000000771 -0.000000126 0.000000036 38 1 0.000000983 -0.000000208 0.000000089 39 1 0.000001211 -0.000000310 0.000000191 40 1 0.000000547 -0.000000288 0.000000272 41 1 0.000000324 -0.000000170 0.000000167 42 1 -0.000000402 0.000000316 -0.000000348 43 1 -0.000000127 0.000000346 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001211 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000015 Search for a local minimum. Step number 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= -3.18D-12 DEPred=-2.13D-12 R= 1.50D+00 Trust test= 1.50D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00350 0.00464 0.00491 0.00916 Eigenvalues --- 0.01237 0.01506 0.01532 0.01713 0.01786 Eigenvalues --- 0.01817 0.01858 0.01963 0.02018 0.02060 Eigenvalues --- 0.02063 0.02066 0.02127 0.02133 0.02169 Eigenvalues --- 0.02170 0.02175 0.02201 0.02207 0.02226 Eigenvalues --- 0.02287 0.02317 0.02410 0.02482 0.02502 Eigenvalues --- 0.02569 0.03780 0.04634 0.04913 0.05108 Eigenvalues --- 0.05523 0.06156 0.06405 0.07254 0.07444 Eigenvalues --- 0.07888 0.08211 0.09479 0.12597 0.12898 Eigenvalues --- 0.15542 0.15611 0.15809 0.15968 0.15976 Eigenvalues --- 0.15989 0.16003 0.16007 0.16013 0.16117 Eigenvalues --- 0.16220 0.16682 0.19011 0.20517 0.22038 Eigenvalues --- 0.22597 0.22928 0.23235 0.23549 0.23733 Eigenvalues --- 0.23898 0.24366 0.24463 0.24780 0.24908 Eigenvalues --- 0.25071 0.25146 0.25235 0.25841 0.25941 Eigenvalues --- 0.27103 0.28202 0.31958 0.33267 0.34081 Eigenvalues --- 0.34363 0.34611 0.34956 0.35202 0.35310 Eigenvalues --- 0.35356 0.35372 0.35455 0.35533 0.35638 Eigenvalues --- 0.35819 0.35916 0.36265 0.36542 0.39403 Eigenvalues --- 0.39977 0.40484 0.40966 0.41738 0.42360 Eigenvalues --- 0.43262 0.43638 0.44563 0.45327 0.45535 Eigenvalues --- 0.46221 0.46511 0.46620 0.46957 0.48884 Eigenvalues --- 0.49162 0.51021 0.51520 0.52086 0.52153 Eigenvalues --- 0.53484 0.53714 0.54276 0.55440 0.56565 Eigenvalues --- 0.59904 0.65711 1.26328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.01996374D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.55815996D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 -0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 -0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40450 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06303 -0.00000 0.00000 -0.00005 -0.00005 -3.06309 D80 0.07796 -0.00000 0.00000 -0.00005 -0.00005 0.07790 D81 0.09105 -0.00000 0.00000 -0.00006 -0.00006 0.09099 D82 -3.05115 -0.00000 0.00000 -0.00006 -0.00006 -3.05120 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.052492D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184805 5.343186 7.723526 2 9 0 -0.332774 7.422826 1.451166 3 9 0 2.956447 10.172032 4.812074 4 8 0 2.719899 5.928275 5.038334 5 1 0 1.770033 5.751495 5.008542 6 7 0 5.165567 6.084206 1.616188 7 7 0 4.921299 8.146249 2.518977 8 7 0 4.750162 7.190532 3.460048 9 7 0 1.883258 7.714276 8.752761 10 7 0 -0.100701 9.169688 15.948712 11 6 0 5.167456 7.431758 1.436022 12 6 0 4.895175 5.971183 2.902124 13 6 0 4.418461 7.541087 4.817352 14 6 0 2.919769 7.320821 5.137693 15 6 0 2.017157 8.107173 4.122115 16 6 0 1.204390 7.406611 3.225046 17 6 0 0.443661 8.112367 2.303405 18 6 0 0.410582 9.510689 2.296936 19 6 0 1.250617 10.169605 3.163457 20 6 0 2.056173 9.500034 4.038299 21 6 0 2.568446 7.838159 6.474821 22 6 0 2.205177 7.114602 7.599464 23 6 0 1.744227 5.491289 9.353242 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310650 11.076049 26 6 0 1.086570 6.428555 12.150744 27 6 0 0.735317 6.902410 13.404878 28 6 0 0.556610 8.278248 13.604548 29 6 0 0.734917 9.169367 12.537030 30 6 0 1.085711 8.685216 11.287153 31 6 0 0.194129 8.770670 14.897386 32 1 0 5.361687 7.901457 0.481394 33 1 0 4.795019 5.055304 3.466189 34 1 0 1.195824 6.324218 3.179036 35 1 0 -0.316392 10.018543 1.665164 36 1 0 2.580948 8.914993 6.606243 37 1 0 1.577287 4.609405 9.956271 38 1 0 1.227701 5.360874 12.019488 39 1 0 0.600345 6.214918 14.232774 40 1 0 0.596827 10.233729 12.693963 41 1 0 1.225666 9.366193 10.455155 42 1 0 4.677843 8.588595 4.957665 43 1 0 5.001612 6.923057 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457585 4.581192 0.966635 0.000000 6 N 6.836200 5.661350 5.639523 4.209120 4.811280 7 N 6.514053 5.410068 3.636308 4.014067 4.675816 8 N 5.307635 5.470448 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766688 4.205559 4.229007 10 N 9.355178 14.604254 11.592047 11.725992 11.613398 11 C 7.265745 5.500258 4.878052 4.607348 5.208519 12 C 5.566543 5.616404 5.005368 3.049108 3.775152 13 C 4.273855 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787518 2.498043 17 C 6.330691 1.343365 4.104842 4.175087 3.827629 18 C 7.068509 2.372146 3.639330 5.067731 4.830368 19 C 6.705316 3.603313 2.372298 4.864446 4.815997 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959778 23 C 1.694703 8.395687 6.633327 4.445370 4.352561 24 C 2.561587 8.533875 6.094021 4.903810 4.849485 25 C 3.994698 9.757135 7.091414 6.362677 6.285009 26 C 4.688753 10.839007 8.447848 7.314671 7.206703 27 C 6.067121 12.012613 9.458336 8.653702 8.537780 28 C 6.771413 12.215869 9.308772 9.142331 9.041471 29 C 6.317568 11.273276 8.100338 8.406858 8.332553 30 C 5.007655 10.017603 6.901950 7.022750 6.963904 31 C 8.196018 13.523873 10.550248 10.566912 10.458878 32 H 8.311787 5.796243 5.449357 5.624784 6.165824 33 H 5.002101 5.996644 5.601130 2.745878 3.466133 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106649 2.222653 3.376111 3.635650 37 H 2.427481 9.159720 7.701146 5.218341 5.081490 38 H 4.401324 10.880081 8.836437 7.161362 7.042732 39 H 6.755793 12.872422 10.486160 9.439936 9.309639 40 H 7.151527 11.626084 8.227745 9.036206 8.973992 41 H 4.956443 9.342228 5.957292 6.587408 6.559570 42 H 4.939423 6.225820 2.343433 3.304142 4.062891 43 H 3.918035 6.718728 3.901164 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042041 0.000000 10 N 15.578030 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355895 3.397812 2.486324 3.781253 11.376277 15 C 4.503837 3.317472 2.957681 4.649213 12.061620 16 C 4.475276 3.854998 3.560114 5.577737 12.911367 17 C 5.184794 4.482952 4.553411 6.620053 13.697031 18 C 5.900346 4.717792 5.056472 6.861017 13.665603 19 C 5.866119 4.240664 4.605394 6.137524 12.895296 20 C 5.215633 3.514259 3.595240 5.044302 12.108640 21 C 5.781669 4.612975 3.777322 2.381982 9.932368 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480514 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014763 1.343506 6.862569 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301931 10.508404 9.462067 3.719419 4.831976 27 C 12.620213 11.729127 10.728543 4.859947 3.508643 28 C 13.029853 11.914606 11.030861 5.061413 2.592649 29 C 12.182515 10.905685 10.120750 4.213867 3.512525 30 C 10.813789 9.585569 8.770738 2.828772 4.834504 31 C 14.433381 13.265031 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452478 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273050 4.199362 3.669167 5.785433 13.146951 35 H 6.747835 5.627423 6.073650 7.770594 14.310374 36 H 6.292396 4.772207 4.192588 2.556567 9.723057 37 H 9.198248 8.888477 7.676605 3.343991 7.714997 38 H 11.147136 10.566963 9.435009 4.079186 5.631210 39 H 13.417771 12.633833 11.585527 5.824473 3.488062 40 H 12.681050 11.251177 10.572437 4.851353 3.494584 41 H 10.218688 8.839054 8.129396 2.461585 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998969 43 H 3.981911 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521894 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348233 3.973239 3.589397 2.570623 1.398610 17 C 4.850754 4.975852 4.737649 3.845886 2.404916 18 C 5.262222 5.745079 5.127857 4.377378 2.807529 19 C 5.081482 5.565775 4.436182 3.846979 2.400049 20 C 4.552987 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621120 23 C 8.841170 7.195532 5.650442 4.743410 5.855086 24 C 9.039274 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043799 7.012344 6.164793 7.039773 26 C 11.509358 10.012573 8.131289 7.303399 8.254855 27 C 12.774098 11.334877 9.365845 8.561147 9.447976 28 C 13.040302 11.776569 9.626636 8.842444 9.595781 29 C 12.078869 10.971214 8.707079 7.933529 8.578065 30 C 10.736693 9.601390 7.367128 6.560579 7.248413 31 C 14.413015 13.184205 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948035 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476450 3.726461 3.814477 2.793124 2.177823 35 H 6.067665 6.713540 6.204265 5.459752 3.890423 36 H 5.968349 5.267083 2.909330 2.193814 2.672326 37 H 9.666935 7.913520 6.563194 5.689704 6.816542 38 H 11.481289 9.846277 8.173436 7.352795 8.398447 39 H 13.641703 12.119761 10.246312 9.451098 10.383324 40 H 12.469280 11.511959 9.159488 8.424863 8.945176 41 H 10.031176 9.057574 6.731253 5.943814 6.505304 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401944 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669807 6.089221 5.470136 4.288867 23 C 6.443187 7.632936 8.229559 7.774557 6.664529 24 C 6.548690 7.633809 7.999289 7.380097 6.304283 25 C 7.851818 8.847346 9.090758 8.413259 7.412850 26 C 8.979898 10.010926 10.346693 9.736206 8.728452 27 C 10.203099 11.171023 11.414681 10.762286 9.809439 28 C 10.436160 11.302925 11.375515 10.633686 9.759845 29 C 9.488981 10.292189 10.250913 9.440885 8.607176 30 C 8.163729 9.024860 9.053243 8.259845 7.358777 31 C 11.795118 12.613643 12.624018 11.864160 11.041691 32 H 5.005559 5.248923 5.513553 5.407297 5.112089 33 H 4.298769 5.443530 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870998 4.861633 3.898283 2.685516 37 H 7.298822 8.492479 9.167835 8.784353 7.692202 38 H 9.029274 10.128559 10.602673 10.077387 9.028753 39 H 11.088511 12.080344 12.383955 11.772519 10.809197 40 H 9.900612 10.606005 10.423803 9.553121 8.808435 41 H 7.490987 8.284602 8.200108 7.335868 6.471761 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422798 28 C 7.421198 6.335052 5.220267 4.269945 2.798288 29 C 6.471810 5.546466 4.968247 3.758878 2.422719 30 C 5.106324 4.161620 3.791415 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826214 9.879505 10.032860 11.374716 33 H 4.664095 5.294522 6.644908 7.241356 8.686908 34 H 3.877925 4.602574 6.254225 6.589411 7.958678 35 H 6.017404 7.071569 9.156894 8.892206 9.919481 36 H 1.084896 2.090239 4.468540 3.875942 4.928141 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219154 4.854651 2.718948 2.747663 2.166344 39 H 8.166650 6.883728 5.063787 4.656661 3.406818 40 H 6.950092 6.186248 5.913348 4.627141 3.406991 41 H 4.470011 3.766174 4.061772 2.666666 2.147617 42 H 2.704528 3.907151 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240926 5.406961 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514783 13.762915 13.980269 12.975090 11.647432 33 H 9.542532 10.893600 11.451542 10.755934 9.386304 34 H 8.972980 10.252522 10.626294 9.791801 8.445590 35 H 11.171558 12.191688 12.097092 10.955538 9.814597 36 H 6.257558 7.326546 7.312979 6.216653 4.919293 37 H 2.892373 4.226071 5.273720 5.306898 4.315684 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324866 9.473232 9.583812 8.563336 7.278403 43 H 7.728793 8.978045 9.337702 8.526199 7.202048 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012837 5.207627 3.827115 0.000000 35 H 13.300733 6.174460 7.348738 4.269267 0.000000 36 H 8.629066 6.802466 5.446031 4.514026 5.833238 37 H 6.606351 10.720662 7.257671 7.001215 10.079050 38 H 4.580096 12.516870 9.272436 8.892842 11.458190 39 H 2.671814 14.649753 11.612896 11.070305 13.162552 40 H 2.675402 13.315039 11.383880 10.304218 11.068635 41 H 4.599145 10.896239 8.953753 7.886470 8.948041 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711544 5.130924 2.772920 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615608 2.223462 0.000000 39 H 8.329296 4.671249 2.453895 0.000000 40 H 6.537289 6.331610 4.959600 4.303347 0.000000 41 H 4.105422 4.795785 4.299968 4.959029 2.482000 42 H 2.687250 7.101651 8.496529 10.406151 8.900082 43 H 3.322580 6.073737 7.688803 9.800088 9.057583 41 42 43 41 H 0.000000 42 H 6.537933 0.000000 43 H 6.687893 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350963683 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000048 -0.000028 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1137. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2163 1864. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3068. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3212 1145. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000381 -0.000000038 -0.000000055 2 9 -0.000000749 -0.000000162 0.000000376 3 9 -0.000000560 0.000000130 -0.000000067 4 8 -0.000000141 0.000000041 -0.000000093 5 1 -0.000000004 0.000000006 0.000000027 6 7 -0.000000574 0.000000414 -0.000000449 7 7 -0.000000730 0.000000365 -0.000000428 8 7 -0.000000434 0.000000338 -0.000000320 9 7 0.000000272 -0.000000097 0.000000014 10 7 0.000001127 -0.000000417 0.000000373 11 6 -0.000000756 0.000000492 -0.000000455 12 6 -0.000000432 0.000000382 -0.000000465 13 6 -0.000000293 0.000000268 -0.000000308 14 6 -0.000000197 0.000000187 -0.000000104 15 6 -0.000000440 0.000000040 0.000000062 16 6 -0.000000554 -0.000000012 0.000000084 17 6 -0.000000755 -0.000000146 0.000000233 18 6 -0.000000864 -0.000000124 0.000000278 19 6 -0.000000797 -0.000000033 0.000000203 20 6 -0.000000715 0.000000046 0.000000043 21 6 -0.000000096 -0.000000013 -0.000000078 22 6 0.000000143 0.000000069 -0.000000003 23 6 0.000000591 -0.000000087 0.000000031 24 6 0.000000451 -0.000000093 0.000000070 25 6 0.000000647 -0.000000177 0.000000136 26 6 0.000000894 -0.000000230 0.000000110 27 6 0.000001033 -0.000000284 0.000000225 28 6 0.000000895 -0.000000314 0.000000237 29 6 0.000000616 -0.000000245 0.000000216 30 6 0.000000518 -0.000000214 0.000000168 31 6 0.000001016 -0.000000366 0.000000315 32 1 -0.000000964 0.000000476 -0.000000458 33 1 -0.000000217 0.000000375 -0.000000420 34 1 -0.000000397 -0.000000025 0.000000126 35 1 -0.000001042 -0.000000188 0.000000410 36 1 -0.000000183 0.000000058 -0.000000051 37 1 0.000000779 -0.000000132 0.000000035 38 1 0.000000999 -0.000000194 0.000000098 39 1 0.000001220 -0.000000309 0.000000202 40 1 0.000000533 -0.000000290 0.000000276 41 1 0.000000300 -0.000000177 0.000000167 42 1 -0.000000387 0.000000321 -0.000000346 43 1 -0.000000135 0.000000358 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001220 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000019 Search for a local minimum. Step number 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= 3.09D-11 DEPred=-6.05D-12 R=-5.11D+00 Trust test=-5.11D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00353 0.00465 0.00501 0.00909 Eigenvalues --- 0.01234 0.01508 0.01533 0.01713 0.01786 Eigenvalues --- 0.01817 0.01866 0.01953 0.02017 0.02060 Eigenvalues --- 0.02063 0.02073 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02178 0.02201 0.02207 0.02243 Eigenvalues --- 0.02287 0.02317 0.02411 0.02482 0.02502 Eigenvalues --- 0.02569 0.03793 0.04634 0.04914 0.05127 Eigenvalues --- 0.05523 0.06144 0.06403 0.07256 0.07451 Eigenvalues --- 0.07896 0.08211 0.09473 0.12601 0.12919 Eigenvalues --- 0.15532 0.15635 0.15798 0.15968 0.15977 Eigenvalues --- 0.15990 0.16003 0.16007 0.16013 0.16113 Eigenvalues --- 0.16223 0.16739 0.19016 0.20471 0.22038 Eigenvalues --- 0.22600 0.22924 0.23228 0.23552 0.23725 Eigenvalues --- 0.23899 0.24367 0.24471 0.24778 0.24909 Eigenvalues --- 0.25070 0.25153 0.25244 0.25841 0.25955 Eigenvalues --- 0.27082 0.28193 0.31972 0.33273 0.34049 Eigenvalues --- 0.34356 0.34618 0.34958 0.35201 0.35311 Eigenvalues --- 0.35356 0.35374 0.35455 0.35533 0.35641 Eigenvalues --- 0.35817 0.35917 0.36250 0.36558 0.39393 Eigenvalues --- 0.39974 0.40508 0.40963 0.41744 0.42360 Eigenvalues --- 0.43276 0.43640 0.44553 0.45324 0.45545 Eigenvalues --- 0.46219 0.46514 0.46617 0.46980 0.48886 Eigenvalues --- 0.49107 0.51033 0.51494 0.52080 0.52157 Eigenvalues --- 0.53558 0.53738 0.54280 0.55429 0.56555 Eigenvalues --- 0.59894 0.65655 1.26331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-6.93664720D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.30423978D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00001 -0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13387 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98403 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06309 0.00000 0.00000 0.00006 0.00006 -3.06303 D80 0.07790 0.00000 0.00000 0.00006 0.00006 0.07796 D81 0.09099 0.00000 0.00000 0.00006 0.00006 0.09106 D82 -3.05120 0.00000 0.00000 0.00006 0.00006 -3.05114 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00001 -0.00001 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-7.035855D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184788 5.343186 7.723522 2 9 0 -0.332769 7.422858 1.451157 3 9 0 2.956466 10.172030 4.812078 4 8 0 2.719882 5.928276 5.038331 5 1 0 1.770015 5.751504 5.008538 6 7 0 5.165561 6.084189 1.616192 7 7 0 4.921306 8.146233 2.518981 8 7 0 4.750160 7.190517 3.460052 9 7 0 1.883254 7.714276 8.752760 10 7 0 -0.100699 9.169683 15.948715 11 6 0 5.167462 7.431741 1.436027 12 6 0 4.895165 5.971167 2.902127 13 6 0 4.418458 7.541073 4.817355 14 6 0 2.919763 7.320820 5.137692 15 6 0 2.017160 8.107180 4.122113 16 6 0 1.204390 7.406627 3.225041 17 6 0 0.443669 8.112391 2.303399 18 6 0 0.410602 9.510713 2.296932 19 6 0 1.250641 10.169621 3.163456 20 6 0 2.056188 9.500041 4.038300 21 6 0 2.568441 7.838158 6.474820 22 6 0 2.205169 7.114603 7.599462 23 6 0 1.744216 5.491290 9.353240 24 6 0 1.633761 6.831454 9.734282 25 6 0 1.264325 7.310651 11.076050 26 6 0 1.086638 6.428560 12.150760 27 6 0 0.735386 6.902414 13.404894 28 6 0 0.556611 8.278246 13.604550 29 6 0 0.734851 9.169360 12.537016 30 6 0 1.085646 8.685210 11.287138 31 6 0 0.194131 8.770666 14.897388 32 1 0 5.361699 7.901439 0.481399 33 1 0 4.795000 5.055289 3.466191 34 1 0 1.195814 6.324234 3.179029 35 1 0 -0.316366 10.018574 1.665159 36 1 0 2.580950 8.914992 6.606243 37 1 0 1.577268 4.609406 9.956268 38 1 0 1.227826 5.360885 12.019516 39 1 0 0.600467 6.214926 14.232803 40 1 0 0.596709 10.233716 12.693938 41 1 0 1.225549 9.366183 10.455128 42 1 0 4.677849 8.588579 4.957670 43 1 0 5.001602 6.923038 5.505287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071471 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941688 4.256362 0.000000 5 H 2.776671 4.457587 4.581192 0.966635 0.000000 6 N 6.836196 5.661352 5.639524 4.209120 4.811281 7 N 6.514050 5.410067 3.636309 4.014066 4.675816 8 N 5.307630 5.470449 3.732926 2.864655 3.653742 9 N 2.602368 7.636040 4.766688 4.205559 4.229007 10 N 9.355177 14.604262 11.592051 11.725991 11.613398 11 C 7.265742 5.500259 4.878054 4.607348 5.208520 12 C 5.566538 5.616406 5.005369 3.049108 3.775153 13 C 4.273850 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542897 3.622771 2.371065 2.465948 2.529040 16 C 5.045325 2.347293 3.638119 2.787519 2.498045 17 C 6.330697 1.343365 4.104842 4.175088 3.827631 18 C 7.068515 2.372146 3.639330 5.067732 4.830369 19 C 6.705319 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816072 2.891752 2.394595 2.672377 22 C 1.775872 6.658665 4.204976 2.869093 2.959778 23 C 1.694703 8.395697 6.633327 4.445370 4.352564 24 C 2.561587 8.533884 6.094021 4.903809 4.849486 25 C 3.994698 9.757144 7.091416 6.362676 6.285011 26 C 4.688753 10.839043 8.447844 7.314671 7.206715 27 C 6.067120 12.012646 9.458334 8.653701 8.537790 28 C 6.771412 12.215877 9.308775 9.142330 9.041471 29 C 6.317566 11.273259 8.100345 8.406857 8.332544 30 C 5.007654 10.017583 6.901957 7.022749 6.963894 31 C 8.196017 13.523881 10.550251 10.566911 10.458878 32 H 8.311785 5.796244 5.449359 5.624785 6.165825 33 H 5.002096 5.996646 5.601131 2.745878 3.466134 34 H 4.753203 2.555207 4.535667 2.436508 2.001207 35 H 8.051012 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635648 37 H 2.427481 9.159730 7.701147 5.218341 5.081493 38 H 4.401323 10.880138 8.836429 7.161361 7.042752 39 H 6.755793 12.872471 10.486156 9.439936 9.309655 40 H 7.151525 11.626048 8.227757 9.036205 8.973977 41 H 4.956442 9.342183 5.957305 6.587407 6.559550 42 H 4.939419 6.225820 2.343433 3.304142 4.062891 43 H 3.918027 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022551 6.948118 6.042039 0.000000 10 N 15.578029 14.374482 13.543066 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807345 14.331874 13 C 3.595569 2.429320 1.440551 4.684514 12.123627 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649215 12.061624 16 C 4.475278 3.854997 3.560115 5.577741 12.911372 17 C 5.184797 4.482951 4.553412 6.620058 13.697039 18 C 5.900348 4.717792 5.056473 6.861021 13.665611 19 C 5.866122 4.240664 4.605395 6.137527 12.895303 20 C 5.215635 3.514261 3.595241 5.044304 12.108645 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754643 5.852602 4.859780 1.339154 8.902270 23 C 8.480509 7.990601 6.830281 2.306854 7.773968 24 C 8.884560 8.037236 7.014759 1.343506 6.862568 25 C 10.305957 9.343186 8.376688 2.437962 5.390933 26 C 11.301917 10.508389 9.462049 3.719417 4.831976 27 C 12.620200 11.729114 10.728528 4.859946 3.508643 28 C 13.029851 11.914605 11.030859 5.061413 2.592649 29 C 12.182523 10.905697 10.120761 4.213869 3.512525 30 C 10.813798 9.585581 8.770750 2.828774 4.834504 31 C 14.433380 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098955 3.122781 8.974966 16.452480 33 H 2.149057 3.235289 2.135708 6.595172 14.025317 34 H 4.273052 4.199361 3.669168 5.785436 13.146954 35 H 6.747838 5.627423 6.073651 7.770599 14.310384 36 H 6.292398 4.772208 4.192589 2.556567 9.723060 37 H 9.198244 8.888474 7.676600 3.343991 7.714993 38 H 11.147110 10.566935 9.434978 4.079182 5.631210 39 H 13.417751 12.633812 11.585504 5.824471 3.488062 40 H 12.681067 11.251199 10.572459 4.851357 3.494584 41 H 10.218707 8.839080 8.129422 2.461591 5.654825 42 H 4.204201 2.490411 2.050041 4.793419 11.998970 43 H 3.981910 3.228107 2.077921 4.571240 11.838331 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348234 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975854 4.737649 3.845886 2.404916 18 C 5.262223 5.745081 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846978 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431361 22 C 6.845706 5.532493 3.580593 2.571670 3.621121 23 C 8.841166 7.195527 5.650437 4.743410 5.855089 24 C 9.039272 7.619396 5.695110 4.798117 5.768095 25 C 10.400922 9.043795 7.012340 6.164793 7.039777 26 C 11.509344 10.012556 8.131269 7.303396 8.254866 27 C 12.774086 11.334862 9.365829 8.561145 9.447986 28 C 13.040302 11.776566 9.626634 8.842445 9.595784 29 C 12.078879 10.971223 8.707092 7.933533 8.578062 30 C 10.736704 9.601400 7.367142 6.560582 7.248409 31 C 14.413015 13.184203 10.998360 10.236347 10.948526 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476451 3.726463 3.814478 2.793124 2.177823 35 H 6.067666 6.713542 6.204265 5.459752 3.890423 36 H 5.968351 5.267084 2.909331 2.193814 2.672325 37 H 9.666932 7.913515 6.563190 5.689704 6.816545 38 H 11.481263 9.846247 8.173400 7.352788 8.398462 39 H 13.641685 12.119738 10.246286 9.451094 10.383338 40 H 12.469299 11.511977 9.159512 8.424868 8.945168 41 H 10.031198 9.057595 6.731284 5.943820 6.505292 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990838 4.258808 2.993474 22 C 4.496933 5.669811 6.089224 5.470139 4.288868 23 C 6.443194 7.632945 8.229567 7.774562 6.664533 24 C 6.548695 7.633816 7.999296 7.380102 6.304286 25 C 7.851824 8.847354 9.090766 8.413266 7.412854 26 C 8.979919 10.010955 10.346720 9.736224 8.728461 27 C 10.203118 11.171050 11.414707 10.762304 9.809449 28 C 10.436165 11.302932 11.375523 10.633693 9.759849 29 C 9.488972 10.292176 10.250902 9.440879 8.607175 30 C 8.163718 9.024845 9.053229 8.259837 7.358774 31 C 11.795123 12.613650 12.624026 11.864167 11.041696 32 H 5.005560 5.248924 5.513555 5.407299 5.112091 33 H 4.298771 5.443532 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298828 8.492488 9.167843 8.784359 7.692205 38 H 9.029308 10.128604 10.602715 10.077413 9.028765 39 H 11.088539 12.080382 12.383993 11.772543 10.809209 40 H 9.900593 10.605977 10.423777 9.553106 8.808430 41 H 7.490960 8.284566 8.200073 7.335846 6.471752 42 H 4.057577 5.019979 5.112656 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736673 3.022748 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421199 6.335052 5.220265 4.269945 2.798287 29 C 6.471814 5.546467 4.968244 3.758878 2.422719 30 C 5.106328 4.161622 3.791412 2.479557 1.402105 31 C 8.800374 7.748970 6.625304 5.700065 4.228426 32 H 6.612668 7.826214 9.879502 10.032858 11.374714 33 H 4.664094 5.294519 6.644902 7.241351 8.686903 34 H 3.877926 4.602576 6.254232 6.589417 7.958683 35 H 6.017405 7.071573 9.156903 8.892215 9.919491 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233822 2.940844 38 H 6.219147 4.854647 2.718950 2.747662 2.166344 39 H 8.166646 6.883726 5.063788 4.656661 3.406818 40 H 6.950098 6.186251 5.913345 4.627141 3.406991 41 H 4.470020 3.766178 4.061769 2.666666 2.147617 42 H 2.704528 3.907150 6.125392 5.930429 7.121784 43 H 2.774475 3.498901 5.240917 5.406953 6.719441 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514771 13.762905 13.980269 12.975101 11.647443 33 H 9.542513 10.893584 11.451538 10.755941 9.386312 34 H 8.973001 10.252541 10.626298 9.791790 8.445577 35 H 11.171591 12.191719 12.097102 10.955524 9.814580 36 H 6.257553 7.326543 7.312981 6.216659 4.919300 37 H 2.892375 4.226071 5.273716 5.306892 4.315679 38 H 1.084938 2.130277 3.387308 3.874960 3.407012 39 H 2.148699 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324843 9.473213 9.583811 8.563354 7.278422 43 H 7.728762 8.978019 9.337697 8.526215 7.202067 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870288 4.163016 0.000000 34 H 12.012841 5.207627 3.827117 0.000000 35 H 13.300743 6.174462 7.348740 4.269267 0.000000 36 H 8.629069 6.802468 5.446031 4.514025 5.833237 37 H 6.606347 10.720659 7.257665 7.001221 10.079059 38 H 4.580096 12.516847 9.272404 8.892877 11.458241 39 H 2.671814 14.649736 11.612872 11.070334 13.162598 40 H 2.675402 13.315058 11.383896 10.304197 11.068603 41 H 4.599145 10.896260 8.953772 7.886441 8.947999 42 H 10.905727 4.580045 3.836974 4.518339 6.150423 43 H 10.711540 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615598 2.223471 0.000000 39 H 8.329291 4.671251 2.453896 0.000000 40 H 6.537299 6.331603 4.959601 4.303347 0.000000 41 H 4.105436 4.795778 4.299968 4.959029 2.482000 42 H 2.687252 7.101647 8.496489 10.406121 8.900114 43 H 3.322581 6.073729 7.688750 9.800048 9.057615 41 42 43 41 H 0.000000 42 H 6.537973 0.000000 43 H 6.687934 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349435711 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000052 0.000031 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2661. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2034 767. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2529 1785. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000371 -0.000000027 -0.000000052 2 9 -0.000000790 -0.000000194 0.000000346 3 9 -0.000000584 0.000000150 -0.000000036 4 8 -0.000000085 0.000000118 -0.000000143 5 1 -0.000000078 -0.000000026 0.000000036 6 7 -0.000000615 0.000000445 -0.000000456 7 7 -0.000000688 0.000000415 -0.000000360 8 7 -0.000000477 0.000000381 -0.000000410 9 7 0.000000233 -0.000000053 0.000000045 10 7 0.000001127 -0.000000424 0.000000355 11 6 -0.000000778 0.000000395 -0.000000415 12 6 -0.000000369 0.000000369 -0.000000439 13 6 -0.000000306 0.000000315 -0.000000352 14 6 -0.000000176 0.000000090 -0.000000138 15 6 -0.000000497 0.000000051 0.000000019 16 6 -0.000000466 -0.000000061 0.000000200 17 6 -0.000000709 -0.000000109 0.000000256 18 6 -0.000000900 -0.000000072 0.000000307 19 6 -0.000000836 -0.000000015 0.000000165 20 6 -0.000000637 -0.000000018 0.000000011 21 6 -0.000000104 0.000000124 -0.000000058 22 6 0.000000133 -0.000000038 0.000000018 23 6 0.000000584 -0.000000087 0.000000041 24 6 0.000000543 -0.000000140 0.000000050 25 6 0.000000614 -0.000000195 0.000000126 26 6 0.000000888 -0.000000216 0.000000142 27 6 0.000001000 -0.000000325 0.000000161 28 6 0.000000880 -0.000000290 0.000000267 29 6 0.000000669 -0.000000256 0.000000219 30 6 0.000000507 -0.000000183 0.000000182 31 6 0.000001034 -0.000000367 0.000000305 32 1 -0.000000970 0.000000480 -0.000000445 33 1 -0.000000209 0.000000354 -0.000000435 34 1 -0.000000393 -0.000000045 0.000000113 35 1 -0.000001026 -0.000000184 0.000000404 36 1 -0.000000191 0.000000043 -0.000000029 37 1 0.000000776 -0.000000101 0.000000017 38 1 0.000000976 -0.000000192 0.000000096 39 1 0.000001206 -0.000000314 0.000000200 40 1 0.000000547 -0.000000274 0.000000278 41 1 0.000000327 -0.000000170 0.000000180 42 1 -0.000000403 0.000000303 -0.000000344 43 1 -0.000000129 0.000000343 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001206 RMS 0.000000431 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 0.000000021 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 38 DE= -2.50D-11 DEPred=-7.04D-12 R= 3.55D+00 Trust test= 3.55D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00353 0.00464 0.00485 0.00913 Eigenvalues --- 0.01239 0.01507 0.01532 0.01713 0.01786 Eigenvalues --- 0.01817 0.01858 0.01963 0.02018 0.02060 Eigenvalues --- 0.02063 0.02065 0.02127 0.02133 0.02168 Eigenvalues --- 0.02169 0.02175 0.02201 0.02208 0.02226 Eigenvalues --- 0.02288 0.02318 0.02410 0.02482 0.02502 Eigenvalues --- 0.02570 0.03783 0.04638 0.04917 0.05103 Eigenvalues --- 0.05522 0.06156 0.06402 0.07252 0.07450 Eigenvalues --- 0.07891 0.08212 0.09475 0.12597 0.12888 Eigenvalues --- 0.15550 0.15603 0.15806 0.15967 0.15973 Eigenvalues --- 0.15990 0.16003 0.16007 0.16014 0.16116 Eigenvalues --- 0.16215 0.16659 0.19018 0.20535 0.22039 Eigenvalues --- 0.22597 0.22930 0.23238 0.23531 0.23718 Eigenvalues --- 0.23896 0.24370 0.24469 0.24775 0.24909 Eigenvalues --- 0.25071 0.25149 0.25247 0.25835 0.25915 Eigenvalues --- 0.27097 0.28213 0.31980 0.33275 0.34081 Eigenvalues --- 0.34369 0.34619 0.34957 0.35205 0.35309 Eigenvalues --- 0.35355 0.35371 0.35455 0.35533 0.35638 Eigenvalues --- 0.35822 0.35917 0.36272 0.36574 0.39407 Eigenvalues --- 0.39975 0.40466 0.40967 0.41743 0.42361 Eigenvalues --- 0.43248 0.43640 0.44575 0.45319 0.45524 Eigenvalues --- 0.46210 0.46504 0.46622 0.46944 0.48886 Eigenvalues --- 0.49159 0.51022 0.51509 0.52085 0.52150 Eigenvalues --- 0.53405 0.53738 0.54284 0.55446 0.56555 Eigenvalues --- 0.59909 0.65735 1.26321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.03401794D-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= 8.63178400D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13387 D41 1.98403 -0.00000 0.00000 0.00000 0.00000 1.98403 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00001 -0.00001 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10156 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00001 -0.00001 0.00676 D79 -3.06303 -0.00000 0.00000 -0.00008 -0.00008 -3.06310 D80 0.07796 -0.00000 0.00000 -0.00008 -0.00008 0.07788 D81 0.09106 -0.00000 0.00000 -0.00008 -0.00008 0.09097 D82 -3.05114 -0.00000 0.00000 -0.00008 -0.00008 -3.05122 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13939 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00001 0.00001 3.13323 D94 -0.00584 0.00000 0.00000 0.00001 0.00001 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 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=-1.258340D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184809 5.343186 7.723527 2 9 0 -0.332773 7.422815 1.451166 3 9 0 2.956439 10.172032 4.812073 4 8 0 2.719903 5.928275 5.038335 5 1 0 1.770038 5.751493 5.008543 6 7 0 5.165568 6.084212 1.616188 7 7 0 4.921298 8.146254 2.518976 8 7 0 4.750163 7.190537 3.460048 9 7 0 1.883258 7.714275 8.752761 10 7 0 -0.100700 9.169690 15.948712 11 6 0 5.167456 7.431764 1.436022 12 6 0 4.895177 5.971188 2.902124 13 6 0 4.418461 7.541092 4.817351 14 6 0 2.919769 7.320822 5.137693 15 6 0 2.017156 8.107170 4.122115 16 6 0 1.204391 7.406606 3.225046 17 6 0 0.443660 8.112359 2.303405 18 6 0 0.410576 9.510681 2.296935 19 6 0 1.250610 10.169600 3.163456 20 6 0 2.056168 9.500031 4.038299 21 6 0 2.568446 7.838159 6.474821 22 6 0 2.205178 7.114602 7.599465 23 6 0 1.744231 5.491289 9.353242 24 6 0 1.633766 6.831452 9.734283 25 6 0 1.264326 7.310650 11.076049 26 6 0 1.086550 6.428553 12.150739 27 6 0 0.735296 6.902408 13.404873 28 6 0 0.556611 8.278249 13.604548 29 6 0 0.734939 9.169370 12.537035 30 6 0 1.085732 8.685218 11.287158 31 6 0 0.194130 8.770671 14.897386 32 1 0 5.361686 7.901463 0.481393 33 1 0 4.795023 5.055309 3.466188 34 1 0 1.195828 6.324212 3.179037 35 1 0 -0.316399 10.018533 1.665163 36 1 0 2.580946 8.914993 6.606243 37 1 0 1.577294 4.609404 9.956272 38 1 0 1.227662 5.360870 12.019480 39 1 0 0.600307 6.214915 14.232765 40 1 0 0.596865 10.233733 12.693972 41 1 0 1.225703 9.366196 10.455163 42 1 0 4.677840 8.588600 4.957665 43 1 0 5.001614 6.923063 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071462 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941686 4.256362 0.000000 5 H 2.776668 4.457585 4.581192 0.966635 0.000000 6 N 6.836200 5.661347 5.639522 4.209120 4.811279 7 N 6.514054 5.410069 3.636309 4.014068 4.675817 8 N 5.307636 5.470447 3.732925 2.864655 3.653742 9 N 2.602368 7.636035 4.766687 4.205559 4.229007 10 N 9.355178 14.604255 11.592045 11.725992 11.613399 11 C 7.265746 5.500257 4.878052 4.607348 5.208519 12 C 5.566544 5.616401 5.005368 3.049108 3.775151 13 C 4.273856 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529039 16 C 5.045319 2.347293 3.638119 2.787518 2.498042 17 C 6.330690 1.343365 4.104842 4.175087 3.827629 18 C 7.068508 2.372146 3.639330 5.067731 4.830367 19 C 6.705315 3.603313 2.372298 4.864446 4.815997 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891752 2.394595 2.672378 22 C 1.775872 6.658661 4.204976 2.869093 2.959778 23 C 1.694703 8.395686 6.633327 4.445370 4.352561 24 C 2.561587 8.533875 6.094021 4.903810 4.849485 25 C 3.994698 9.757135 7.091414 6.362677 6.285010 26 C 4.688753 10.838999 8.447848 7.314671 7.206701 27 C 6.067121 12.012606 9.458336 8.653702 8.537778 28 C 6.771413 12.215869 9.308770 9.142331 9.041471 29 C 6.317568 11.273285 8.100335 8.406859 8.332556 30 C 5.007655 10.017612 6.901947 7.022751 6.963908 31 C 8.196018 13.523874 10.550246 10.566912 10.458878 32 H 8.311788 5.796243 5.449357 5.624785 6.165825 33 H 5.002102 5.996640 5.601130 2.745877 3.466131 34 H 4.753197 2.555207 4.535667 2.436506 2.001204 35 H 8.051004 2.604575 4.542915 6.109634 5.808531 36 H 3.763383 6.106650 2.222653 3.376111 3.635650 37 H 2.427481 9.159719 7.701146 5.218340 5.081489 38 H 4.401324 10.880065 8.836439 7.161362 7.042726 39 H 6.755793 12.872410 10.486161 9.439936 9.309635 40 H 7.151527 11.626099 8.227741 9.036207 8.973997 41 H 4.956443 9.342245 5.957288 6.587409 6.559577 42 H 4.939424 6.225820 2.343433 3.304142 4.062891 43 H 3.918037 6.718728 3.901164 2.532558 3.473099 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042041 0.000000 10 N 15.578030 14.374480 13.543066 7.605001 0.000000 11 C 1.359544 1.320561 2.080626 8.024989 15.536796 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123627 14 C 4.355895 3.397813 2.486324 3.781253 11.376277 15 C 4.503835 3.317472 2.957681 4.649213 12.061620 16 C 4.475274 3.854998 3.560113 5.577737 12.911367 17 C 5.184792 4.482952 4.553410 6.620054 13.697032 18 C 5.900343 4.717793 5.056472 6.861017 13.665603 19 C 5.866117 4.240664 4.605394 6.137524 12.895296 20 C 5.215632 3.514260 3.595239 5.044302 12.108640 21 C 5.781669 4.612975 3.777322 2.381982 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480515 7.990606 6.830286 2.306854 7.773971 24 C 8.884564 8.037240 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390934 26 C 11.301936 10.508408 9.462072 3.719420 4.831976 27 C 12.620216 11.729131 10.728547 4.859947 3.508643 28 C 13.029854 11.914605 11.030861 5.061413 2.592649 29 C 12.182511 10.905680 10.120746 4.213866 3.512525 30 C 10.813785 9.585564 8.770733 2.828771 4.834504 31 C 14.433381 13.265031 12.412371 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452477 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273048 4.199362 3.669166 5.785433 13.146952 35 H 6.747832 5.627423 6.073649 7.770594 14.310375 36 H 6.292396 4.772207 4.192588 2.556566 9.723056 37 H 9.198249 8.888478 7.676605 3.343991 7.714999 38 H 11.147144 10.566971 9.435018 4.079188 5.631210 39 H 13.417777 12.633839 11.585533 5.824473 3.488062 40 H 12.681044 11.251170 10.572430 4.851352 3.494584 41 H 10.218681 8.839046 8.129388 2.461584 5.654825 42 H 4.204201 2.490410 2.050041 4.793421 11.998968 43 H 3.981911 3.228107 2.077921 4.571245 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521894 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194718 3.786001 2.563214 1.569858 0.000000 16 C 4.348232 3.973236 3.589396 2.570623 1.398610 17 C 4.850754 4.975850 4.737649 3.845886 2.404916 18 C 5.262221 5.745076 5.127857 4.377378 2.807529 19 C 5.081482 5.565773 4.436182 3.846979 2.400049 20 C 4.552987 4.669432 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431361 22 C 6.845707 5.532495 3.580596 2.571670 3.621120 23 C 8.841171 7.195533 5.650443 4.743410 5.855085 24 C 9.039275 7.619401 5.695115 4.798117 5.768092 25 C 10.400925 9.043799 7.012344 6.164793 7.039773 26 C 11.509362 10.012578 8.131295 7.303400 8.254853 27 C 12.774101 11.334881 9.365850 8.561148 9.447974 28 C 13.040302 11.776569 9.626636 8.842444 9.595781 29 C 12.078865 10.971210 8.707074 7.933528 8.578067 30 C 10.736689 9.601386 7.367123 6.560578 7.248416 31 C 14.413014 13.184205 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948035 33 H 3.147669 1.080293 2.854217 3.382758 4.178593 34 H 4.476450 3.726458 3.814477 2.793124 2.177823 35 H 6.067664 6.713538 6.204265 5.459752 3.890423 36 H 5.968349 5.267082 2.909330 2.193814 2.672327 37 H 9.666936 7.913521 6.563195 5.689704 6.816541 38 H 11.481296 9.846285 8.173446 7.352797 8.398443 39 H 13.641709 12.119767 10.246319 9.451099 10.383321 40 H 12.469273 11.511953 9.159479 8.424861 8.945179 41 H 10.031169 9.057567 6.731243 5.943812 6.505309 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773776 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990837 4.258808 2.993474 22 C 4.496930 5.669807 6.089221 5.470136 4.288867 23 C 6.443187 7.632935 8.229558 7.774556 6.664529 24 C 6.548690 7.633808 7.999288 7.380096 6.304283 25 C 7.851818 8.847346 9.090758 8.413259 7.412850 26 C 8.979893 10.010919 10.346686 9.736201 8.728450 27 C 10.203095 11.171017 11.414676 10.762282 9.809437 28 C 10.436160 11.302925 11.375515 10.633685 9.759844 29 C 9.488986 10.292196 10.250919 9.440888 8.607177 30 C 8.163735 9.024868 9.053250 8.259849 7.358779 31 C 11.795119 12.613644 12.624018 11.864159 11.041691 32 H 5.005559 5.248922 5.513553 5.407296 5.112088 33 H 4.298765 5.443526 6.359313 6.229806 5.252065 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401206 2.149079 1.088826 2.173297 3.395539 36 H 3.950016 4.870999 4.861634 3.898284 2.685517 37 H 7.298821 8.492478 9.167834 8.784353 7.692201 38 H 9.029266 10.128547 10.602662 10.077379 9.028750 39 H 11.088504 12.080334 12.383946 11.772512 10.809194 40 H 9.900621 10.606016 10.423814 9.553127 8.808437 41 H 7.490997 8.284616 8.200122 7.335876 6.471764 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033163 4.736676 3.022747 2.510186 1.401663 27 C 7.229225 5.992357 4.407371 3.779618 2.422799 28 C 7.421197 6.335052 5.220267 4.269945 2.798288 29 C 6.471809 5.546465 4.968247 3.758878 2.422719 30 C 5.106323 4.161619 3.791415 2.479558 1.402105 31 C 8.800373 7.748970 6.625307 5.700066 4.228427 32 H 6.612668 7.826214 9.879506 10.032861 11.374716 33 H 4.664094 5.294521 6.644909 7.241357 8.686908 34 H 3.877926 4.602574 6.254225 6.589411 7.958678 35 H 6.017405 7.071570 9.156893 8.892206 9.919481 36 H 1.084896 2.090239 4.468540 3.875942 4.928141 37 H 4.850540 3.496397 1.081311 2.233823 2.940847 38 H 6.219156 4.854652 2.718947 2.747664 2.166344 39 H 8.166651 6.883729 5.063787 4.656661 3.406818 40 H 6.950089 6.186247 5.913349 4.627141 3.406991 41 H 4.470009 3.766173 4.061773 2.666666 2.147617 42 H 2.704528 3.907151 6.125398 5.930433 7.121788 43 H 2.774476 3.498905 5.240927 5.406962 6.719449 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454118 3.719678 32 H 12.514787 13.762918 13.980269 12.975087 11.647429 33 H 9.542537 10.893604 11.451543 10.755930 9.386301 34 H 8.972975 10.252518 10.626295 9.791806 8.445596 35 H 11.171550 12.191681 12.097093 10.955546 9.814605 36 H 6.257559 7.326547 7.312978 6.216650 4.919291 37 H 2.892373 4.226071 5.273721 5.306900 4.315686 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324872 9.473237 9.583812 8.563330 7.278396 43 H 7.728801 8.978052 9.337703 8.526192 7.202041 31 32 33 34 35 31 C 0.000000 32 H 15.338840 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012838 5.207627 3.827111 0.000000 35 H 13.300734 6.174459 7.348735 4.269267 0.000000 36 H 8.629066 6.802466 5.446030 4.514027 5.833239 37 H 6.606353 10.720662 7.257672 7.001214 10.079049 38 H 4.580096 12.516877 9.272445 8.892833 11.458177 39 H 2.671814 14.649758 11.612903 11.070298 13.162541 40 H 2.675402 13.315032 11.383874 10.304227 11.068649 41 H 4.599145 10.896233 8.953746 7.886480 8.948057 42 H 10.905726 4.580045 3.836975 4.518338 6.150423 43 H 10.711544 5.130924 2.772921 4.500450 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615610 2.223459 0.000000 39 H 8.329297 4.671249 2.453895 0.000000 40 H 6.537285 6.331612 4.959600 4.303347 0.000000 41 H 4.105418 4.795787 4.299968 4.959029 2.482000 42 H 2.687249 7.101652 8.496540 10.406159 8.900071 43 H 3.322580 6.073738 7.688818 9.800098 9.057572 41 42 43 41 H 0.000000 42 H 6.537920 0.000000 43 H 6.687879 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156150 0.0582935 0.0551797 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2351239282 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000069 -0.000040 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1703 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2520 1731. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000382 -0.000000051 -0.000000049 2 9 -0.000000745 -0.000000156 0.000000381 3 9 -0.000000572 0.000000109 -0.000000092 4 8 -0.000000199 -0.000000010 -0.000000084 5 1 0.000000066 0.000000024 0.000000033 6 7 -0.000000568 0.000000391 -0.000000413 7 7 -0.000000760 0.000000366 -0.000000453 8 7 -0.000000422 0.000000317 -0.000000295 9 7 0.000000272 -0.000000117 0.000000014 10 7 0.000001119 -0.000000412 0.000000394 11 6 -0.000000738 0.000000531 -0.000000471 12 6 -0.000000450 0.000000364 -0.000000488 13 6 -0.000000279 0.000000255 -0.000000299 14 6 -0.000000169 0.000000204 -0.000000105 15 6 -0.000000437 0.000000100 0.000000082 16 6 -0.000000576 -0.000000016 0.000000064 17 6 -0.000000780 -0.000000229 0.000000204 18 6 -0.000000871 -0.000000117 0.000000254 19 6 -0.000000723 0.000000016 0.000000265 20 6 -0.000000732 0.000000052 0.000000059 21 6 -0.000000104 -0.000000026 -0.000000074 22 6 0.000000145 0.000000102 -0.000000031 23 6 0.000000589 -0.000000055 0.000000044 24 6 0.000000434 -0.000000120 0.000000078 25 6 0.000000653 -0.000000184 0.000000139 26 6 0.000000900 -0.000000227 0.000000092 27 6 0.000001044 -0.000000292 0.000000242 28 6 0.000000894 -0.000000314 0.000000241 29 6 0.000000605 -0.000000235 0.000000199 30 6 0.000000515 -0.000000221 0.000000181 31 6 0.000001025 -0.000000376 0.000000284 32 1 -0.000000964 0.000000479 -0.000000458 33 1 -0.000000218 0.000000393 -0.000000421 34 1 -0.000000399 -0.000000017 0.000000125 35 1 -0.000001062 -0.000000183 0.000000398 36 1 -0.000000174 0.000000057 -0.000000060 37 1 0.000000782 -0.000000121 0.000000025 38 1 0.000001003 -0.000000181 0.000000106 39 1 0.000001225 -0.000000301 0.000000199 40 1 0.000000530 -0.000000301 0.000000275 41 1 0.000000291 -0.000000179 0.000000171 42 1 -0.000000381 0.000000315 -0.000000345 43 1 -0.000000152 0.000000367 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001225 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000033 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 39 DE= 1.59D-11 DEPred=-1.26D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00352 0.00465 0.00501 0.00905 Eigenvalues --- 0.01235 0.01509 0.01533 0.01713 0.01786 Eigenvalues --- 0.01817 0.01869 0.01951 0.02017 0.02060 Eigenvalues --- 0.02063 0.02076 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02180 0.02201 0.02207 0.02255 Eigenvalues --- 0.02287 0.02318 0.02411 0.02482 0.02502 Eigenvalues --- 0.02571 0.03799 0.04636 0.04917 0.05131 Eigenvalues --- 0.05521 0.06142 0.06402 0.07259 0.07456 Eigenvalues --- 0.07898 0.08211 0.09471 0.12598 0.12924 Eigenvalues --- 0.15538 0.15637 0.15794 0.15967 0.15975 Eigenvalues --- 0.15990 0.16004 0.16007 0.16014 0.16113 Eigenvalues --- 0.16222 0.16757 0.19020 0.20464 0.22037 Eigenvalues --- 0.22604 0.22922 0.23226 0.23544 0.23720 Eigenvalues --- 0.23898 0.24373 0.24477 0.24775 0.24909 Eigenvalues --- 0.25071 0.25158 0.25256 0.25840 0.25952 Eigenvalues --- 0.27072 0.28199 0.31991 0.33274 0.34033 Eigenvalues --- 0.34358 0.34623 0.34956 0.35202 0.35313 Eigenvalues --- 0.35356 0.35374 0.35456 0.35534 0.35638 Eigenvalues --- 0.35824 0.35919 0.36253 0.36570 0.39392 Eigenvalues --- 0.39972 0.40522 0.40960 0.41744 0.42361 Eigenvalues --- 0.43293 0.43670 0.44558 0.45321 0.45540 Eigenvalues --- 0.46213 0.46516 0.46618 0.46989 0.48890 Eigenvalues --- 0.49103 0.51043 0.51478 0.52045 0.52144 Eigenvalues --- 0.53529 0.53761 0.54293 0.55433 0.56551 Eigenvalues --- 0.59895 0.65647 1.26331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.03996649D-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: 0.44846 0.55154 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 -0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 -0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 -0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 -0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 -0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 -0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 -0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 -0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 -0.00000 0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 -0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 0.00000 2.63792 R25 2.62272 -0.00000 -0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 -0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 -0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 -0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 -0.00000 0.00000 -0.00000 2.61870 R32 2.05016 0.00000 0.00000 -0.00000 0.00000 2.05016 R33 2.64118 -0.00000 -0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 -0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 -0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 -0.00000 0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 0.00000 2.05023 R40 2.64881 0.00000 -0.00000 0.00000 0.00000 2.64881 R41 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 -0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 0.00000 2.61824 R45 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 0.00000 2.04888 A1 1.55379 0.00000 -0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 -0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 -0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 -0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 -0.00000 0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 -0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12041 0.00000 0.00000 -0.00000 0.00000 2.12041 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 -0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 -0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 -0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 -0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 -0.00000 0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 -0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 -0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 -0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 0.00000 2.08259 A31 2.13207 -0.00000 -0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 -0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 0.00000 2.15320 A39 2.12876 -0.00000 -0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 -0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 -0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 0.00000 1.96466 A47 2.19018 -0.00000 -0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 -0.00000 0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 0.00000 2.10036 A51 2.23671 -0.00000 -0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 -0.00000 0.00000 2.00008 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 -0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 -0.00000 0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 -0.00000 0.00000 -0.00000 2.10690 A59 2.10605 0.00000 -0.00000 0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 0.00000 2.07021 A61 2.09072 -0.00000 -0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 -0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 0.00000 2.09349 A65 2.09330 -0.00000 -0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 -0.00000 0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 -0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 -0.00000 0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 0.00000 2.10070 A73 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 -0.00000 0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 -0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 -0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 -0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 -0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 -0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 -0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 -0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 -0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 -0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 -0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 -0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 -0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 0.00000 -0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 -0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 -0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 -0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 -0.00000 0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 -0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 -0.00000 0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 -0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 -0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 -0.00000 0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 -0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 -0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 -0.00000 0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 -0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 0.00000 -0.00000 0.00000 0.00000 -3.13386 D41 1.98403 -0.00000 -0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10804 0.00000 0.00000 -0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 -0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 -0.00000 0.00000 -1.94749 D48 1.20700 0.00000 0.00000 -0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 -0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 -0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 -0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 -0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 -0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 -0.00000 0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 -0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10156 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 -0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 -0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 -0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 -0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 -0.00000 0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 -0.00000 0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 -0.00000 0.00000 0.00814 D76 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00001 -0.00000 0.00001 -3.12293 D78 0.00676 0.00000 0.00000 -0.00000 0.00000 0.00676 D79 -3.06310 0.00000 0.00004 0.00000 0.00004 -3.06306 D80 0.07788 0.00000 0.00004 0.00000 0.00004 0.07793 D81 0.09097 0.00000 0.00005 0.00000 0.00005 0.09102 D82 -3.05122 0.00000 0.00004 0.00000 0.00004 -3.05118 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00001 0.00000 0.00001 -3.13091 D87 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D90 3.13939 0.00000 -0.00000 0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 -0.00000 0.00000 -3.14035 D93 3.13323 0.00000 -0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 -0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 -0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 -0.00000 0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 -0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.386971D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184799 5.343186 7.723524 2 9 0 -0.332774 7.422839 1.451165 3 9 0 2.956456 10.172031 4.812075 4 8 0 2.719893 5.928275 5.038333 5 1 0 1.770027 5.751498 5.008541 6 7 0 5.165565 6.084199 1.616189 7 7 0 4.921301 8.146242 2.518978 8 7 0 4.750161 7.190525 3.460049 9 7 0 1.883257 7.714276 8.752760 10 7 0 -0.100702 9.169686 15.948713 11 6 0 5.167458 7.431751 1.436023 12 6 0 4.895171 5.971176 2.902125 13 6 0 4.418460 7.541081 4.817352 14 6 0 2.919767 7.320821 5.137692 15 6 0 2.017159 8.107176 4.122115 16 6 0 1.204389 7.406618 3.225045 17 6 0 0.443664 8.112377 2.303404 18 6 0 0.410590 9.510699 2.296936 19 6 0 1.250627 10.169612 3.163457 20 6 0 2.056180 9.500037 4.038300 21 6 0 2.568445 7.838159 6.474820 22 6 0 2.205174 7.114602 7.599463 23 6 0 1.744223 5.491290 9.353241 24 6 0 1.633763 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086598 6.428557 12.150750 27 6 0 0.735345 6.902411 13.404884 28 6 0 0.556609 8.278247 13.604548 29 6 0 0.734889 9.169364 12.537024 30 6 0 1.085684 8.685214 11.287146 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361691 7.901449 0.481395 33 1 0 4.795013 5.055298 3.466189 34 1 0 1.195819 6.324225 3.179035 35 1 0 -0.316383 10.018557 1.665165 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577280 4.609406 9.956269 38 1 0 1.227752 5.360879 12.019499 39 1 0 0.600394 6.214922 14.232785 40 1 0 0.596777 10.233724 12.693952 41 1 0 1.225618 9.366189 10.455143 42 1 0 4.677847 8.588588 4.957667 43 1 0 5.001609 6.923049 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071465 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661353 5.639523 4.209120 4.811281 7 N 6.514052 5.410069 3.636308 4.014066 4.675816 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636035 4.766688 4.205559 4.229006 10 N 9.355177 14.604254 11.592049 11.725992 11.613397 11 C 7.265744 5.500260 4.878052 4.607347 5.208519 12 C 5.566542 5.616407 5.005368 3.049108 3.775153 13 C 4.273853 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045321 2.347293 3.638119 2.787519 2.498044 17 C 6.330693 1.343365 4.104842 4.175088 3.827630 18 C 7.068511 2.372146 3.639330 5.067731 4.830369 19 C 6.705317 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959778 23 C 1.694703 8.395690 6.633327 4.445370 4.352561 24 C 2.561587 8.533876 6.094022 4.903810 4.849485 25 C 3.994698 9.757136 7.091415 6.362677 6.285009 26 C 4.688753 10.839019 8.447847 7.314671 7.206707 27 C 6.067120 12.012624 9.458335 8.653702 8.537783 28 C 6.771413 12.215869 9.308773 9.142331 9.041470 29 C 6.317567 11.273266 8.100341 8.406858 8.332548 30 C 5.007654 10.017592 6.901953 7.022750 6.963899 31 C 8.196017 13.523873 10.550250 10.566912 10.458877 32 H 8.311786 5.796245 5.449357 5.624784 6.165825 33 H 5.002100 5.996647 5.601130 2.745879 3.466134 34 H 4.753199 2.555207 4.535667 2.436507 2.001205 35 H 8.051007 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159723 7.701147 5.218341 5.081490 38 H 4.401324 10.880102 8.836434 7.161362 7.042739 39 H 6.755793 12.872439 10.486158 9.439936 9.309645 40 H 7.151526 11.626066 8.227750 9.036206 8.973985 41 H 4.956442 9.342206 5.957298 6.587408 6.559561 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918032 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061620 16 C 4.475279 3.854998 3.560115 5.577737 12.911367 17 C 5.184797 4.482952 4.553412 6.620053 13.697032 18 C 5.900348 4.717793 5.056473 6.861017 13.665603 19 C 5.866121 4.240664 4.605395 6.137524 12.895297 20 C 5.215634 3.514260 3.595240 5.044302 12.108642 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480512 7.990604 6.830284 2.306854 7.773969 24 C 8.884563 8.037238 7.014761 1.343506 6.862569 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301926 10.508398 9.462060 3.719418 4.831976 27 C 12.620208 11.729122 10.728537 4.859947 3.508643 28 C 13.029853 11.914606 11.030861 5.061413 2.592649 29 C 12.182519 10.905690 10.120755 4.213868 3.512525 30 C 10.813793 9.585574 8.770744 2.828773 4.834504 31 C 14.433382 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025321 34 H 4.273053 4.199362 3.669168 5.785432 13.146950 35 H 6.747838 5.627423 6.073651 7.770594 14.310375 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198247 8.888476 7.676603 3.343991 7.714996 38 H 11.147126 10.566952 9.434997 4.079185 5.631210 39 H 13.417764 12.633825 11.585518 5.824472 3.488062 40 H 12.681057 11.251187 10.572447 4.851355 3.494584 41 H 10.218696 8.839065 8.129407 2.461588 5.654825 42 H 4.204201 2.490411 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571243 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786004 2.563214 1.569858 0.000000 16 C 4.348234 3.973241 3.589397 2.570623 1.398610 17 C 4.850756 4.975855 4.737649 3.845886 2.404916 18 C 5.262223 5.745081 5.127857 4.377378 2.807529 19 C 5.081483 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621120 23 C 8.841169 7.195531 5.650440 4.743410 5.855086 24 C 9.039274 7.619399 5.695113 4.798117 5.768092 25 C 10.400924 9.043798 7.012343 6.164793 7.039774 26 C 11.509352 10.012567 8.131282 7.303398 8.254859 27 C 12.774094 11.334872 9.365839 8.561146 9.447979 28 C 13.040302 11.776569 9.626636 8.842445 9.595781 29 C 12.078873 10.971218 8.707085 7.933531 8.578062 30 C 10.736698 9.601395 7.367135 6.560580 7.248410 31 C 14.413015 13.184205 10.998361 10.236347 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067666 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689704 6.816543 38 H 11.481279 9.846266 8.173422 7.352792 8.398452 39 H 13.641696 12.119752 10.246302 9.451096 10.383329 40 H 12.469288 11.511967 9.159499 8.424865 8.945171 41 H 10.031186 9.057584 6.731266 5.943817 6.505298 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669807 6.089221 5.470137 4.288867 23 C 6.443189 7.632938 8.229561 7.774558 6.664530 24 C 6.548690 7.633810 7.999290 7.380098 6.304284 25 C 7.851819 8.847347 9.090759 8.413261 7.412851 26 C 8.979905 10.010936 10.346702 9.736212 8.728455 27 C 10.203105 11.171032 11.414690 10.762292 9.809442 28 C 10.436160 11.302925 11.375515 10.633687 9.759846 29 C 9.488975 10.292181 10.250906 9.440880 8.607175 30 C 8.163723 9.024852 9.053235 8.259840 7.358775 31 C 11.795118 12.613643 12.624019 11.864161 11.041692 32 H 5.005560 5.248924 5.513554 5.407298 5.112089 33 H 4.298771 5.443532 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298823 8.492481 9.167837 8.784355 7.692202 38 H 9.029287 10.128575 10.602688 10.077396 9.028758 39 H 11.088521 12.080357 12.383969 11.772527 10.809201 40 H 9.900602 10.605991 10.423789 9.553113 8.808432 41 H 7.490974 8.284585 8.200091 7.335857 6.471756 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161620 3.791413 2.479557 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644907 7.241355 8.686906 34 H 3.877925 4.602574 6.254226 6.589412 7.958678 35 H 6.017404 7.071570 9.156896 8.892208 9.919482 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940845 38 H 6.219151 4.854649 2.718949 2.747663 2.166344 39 H 8.166648 6.883728 5.063787 4.656661 3.406818 40 H 6.950094 6.186249 5.913347 4.627141 3.406991 41 H 4.470015 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125396 5.930432 7.121787 43 H 2.774476 3.498904 5.240923 5.406959 6.719446 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454118 3.719678 32 H 12.514779 13.762911 13.980270 12.975095 11.647437 33 H 9.542525 10.893594 11.451541 10.755938 9.386308 34 H 8.972987 10.252528 10.626294 9.791794 8.445583 35 H 11.171569 12.191698 12.097093 10.955529 9.814587 36 H 6.257556 7.326545 7.312980 6.216656 4.919296 37 H 2.892374 4.226071 5.273719 5.306895 4.315682 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324857 9.473225 9.583813 8.563344 7.278412 43 H 7.728781 8.978036 9.337702 8.526207 7.202057 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012836 5.207628 3.827118 0.000000 35 H 13.300734 6.174462 7.348741 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001216 10.079052 38 H 4.580096 12.516861 9.272424 8.892855 11.458209 39 H 2.671814 14.649746 11.612887 11.070315 13.162568 40 H 2.675402 13.315047 11.383888 10.304207 11.068618 41 H 4.599145 10.896248 8.953762 7.886456 8.948020 42 H 10.905728 4.580045 3.836974 4.518339 6.150423 43 H 10.711543 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615604 2.223465 0.000000 39 H 8.329294 4.671250 2.453895 0.000000 40 H 6.537293 6.331607 4.959601 4.303347 0.000000 41 H 4.105428 4.795782 4.299968 4.959029 2.482000 42 H 2.687251 7.101650 8.496513 10.406139 8.900096 43 H 3.322580 6.073734 7.688782 9.800073 9.057597 41 42 43 41 H 0.000000 42 H 6.537950 0.000000 43 H 6.687911 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350377430 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000038 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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2629 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 118. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2534 1385. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000368 -0.000000014 -0.000000032 2 9 -0.000000771 -0.000000182 0.000000358 3 9 -0.000000550 0.000000165 -0.000000029 4 8 -0.000000082 0.000000105 -0.000000109 5 1 -0.000000073 -0.000000015 0.000000023 6 7 -0.000000593 0.000000446 -0.000000480 7 7 -0.000000698 0.000000373 -0.000000383 8 7 -0.000000456 0.000000377 -0.000000379 9 7 0.000000257 -0.000000047 0.000000028 10 7 0.000001133 -0.000000423 0.000000353 11 6 -0.000000774 0.000000434 -0.000000436 12 6 -0.000000397 0.000000387 -0.000000423 13 6 -0.000000309 0.000000289 -0.000000331 14 6 -0.000000220 0.000000144 -0.000000135 15 6 -0.000000468 -0.000000021 0.000000028 16 6 -0.000000498 -0.000000027 0.000000148 17 6 -0.000000708 -0.000000050 0.000000271 18 6 -0.000000883 -0.000000121 0.000000301 19 6 -0.000000885 -0.000000036 0.000000119 20 6 -0.000000665 -0.000000005 0.000000035 21 6 -0.000000087 0.000000044 -0.000000067 22 6 0.000000148 -0.000000009 -0.000000002 23 6 0.000000594 -0.000000107 0.000000013 24 6 0.000000493 -0.000000127 0.000000060 25 6 0.000000631 -0.000000181 0.000000136 26 6 0.000000882 -0.000000224 0.000000141 27 6 0.000001007 -0.000000268 0.000000196 28 6 0.000000887 -0.000000306 0.000000264 29 6 0.000000640 -0.000000266 0.000000257 30 6 0.000000518 -0.000000195 0.000000172 31 6 0.000001028 -0.000000377 0.000000285 32 1 -0.000000966 0.000000477 -0.000000455 33 1 -0.000000214 0.000000352 -0.000000422 34 1 -0.000000399 -0.000000033 0.000000117 35 1 -0.000001014 -0.000000195 0.000000421 36 1 -0.000000194 0.000000059 -0.000000033 37 1 0.000000777 -0.000000120 0.000000029 38 1 0.000000984 -0.000000199 0.000000092 39 1 0.000001209 -0.000000310 0.000000195 40 1 0.000000546 -0.000000283 0.000000275 41 1 0.000000320 -0.000000168 0.000000165 42 1 -0.000000393 0.000000317 -0.000000345 43 1 -0.000000123 0.000000344 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001209 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000013 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= -3.96D-11 DEPred=-1.39D-11 R= 2.85D+00 Trust test= 2.85D+00 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00085 0.00347 0.00465 0.00484 0.00910 Eigenvalues --- 0.01239 0.01507 0.01532 0.01713 0.01786 Eigenvalues --- 0.01818 0.01858 0.01968 0.02018 0.02061 Eigenvalues --- 0.02063 0.02066 0.02127 0.02133 0.02168 Eigenvalues --- 0.02169 0.02175 0.02201 0.02208 0.02228 Eigenvalues --- 0.02288 0.02319 0.02412 0.02482 0.02502 Eigenvalues --- 0.02572 0.03789 0.04640 0.04921 0.05106 Eigenvalues --- 0.05520 0.06153 0.06404 0.07255 0.07458 Eigenvalues --- 0.07896 0.08212 0.09480 0.12599 0.12892 Eigenvalues --- 0.15552 0.15599 0.15813 0.15967 0.15973 Eigenvalues --- 0.15989 0.16003 0.16007 0.16015 0.16116 Eigenvalues --- 0.16213 0.16663 0.19023 0.20535 0.22040 Eigenvalues --- 0.22596 0.22933 0.23245 0.23521 0.23710 Eigenvalues --- 0.23899 0.24372 0.24481 0.24785 0.24908 Eigenvalues --- 0.25071 0.25154 0.25261 0.25833 0.25913 Eigenvalues --- 0.27114 0.28225 0.31989 0.33294 0.34086 Eigenvalues --- 0.34371 0.34618 0.34957 0.35205 0.35311 Eigenvalues --- 0.35356 0.35372 0.35455 0.35534 0.35646 Eigenvalues --- 0.35828 0.35918 0.36280 0.36572 0.39439 Eigenvalues --- 0.39997 0.40481 0.40983 0.41746 0.42363 Eigenvalues --- 0.43244 0.43640 0.44583 0.45331 0.45535 Eigenvalues --- 0.46202 0.46504 0.46626 0.46941 0.48895 Eigenvalues --- 0.49178 0.51017 0.51530 0.52097 0.52161 Eigenvalues --- 0.53383 0.53755 0.54293 0.55465 0.56560 Eigenvalues --- 0.59917 0.65753 1.26320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.00557409D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70628 0.29372 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 -0.00000 0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 -0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 -0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 -0.00000 0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 -0.00000 0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 -0.00000 0.00000 2.49237 R9 2.55519 -0.00000 -0.00000 0.00000 -0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 0.00000 2.49550 R11 2.54876 0.00000 -0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 -0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 -0.00000 0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 -0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 -0.00000 0.00000 -0.00000 2.64299 R24 2.63792 0.00000 -0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 -0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 -0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 -0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 -0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 -0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 -0.00000 0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 -0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 -0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 -0.00000 0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 -0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 0.00000 -0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 -0.00000 0.00000 -0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 -0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 -0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 -0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 -0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 -0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 -0.00000 -0.00000 0.00000 0.00000 2.15040 A11 2.12041 -0.00000 -0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 -0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 -0.00000 0.00000 -0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 -0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 -0.00000 0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 -0.00000 0.00000 0.00000 1.90974 A18 1.91876 -0.00000 -0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 0.00000 1.83700 A22 1.94715 -0.00000 -0.00000 0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 -0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 -0.00000 0.00000 0.00000 1.94758 A26 1.84794 0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 -0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 -0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 0.00000 2.13207 A32 2.06633 -0.00000 -0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 -0.00000 0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 0.00000 2.12281 A36 2.05071 -0.00000 -0.00000 0.00000 0.00000 2.05071 A37 2.07689 0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 -0.00000 0.00000 0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 -0.00000 -0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 -0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 -0.00000 0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 -0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 -0.00000 0.00000 2.19018 A48 2.12721 -0.00000 -0.00000 0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 -0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00008 0.00000 -0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 -0.00000 0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 -0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 -0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 0.00000 2.10690 A59 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 -0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 -0.00000 -0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 0.00000 -0.00000 0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 -0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 0.00000 0.00000 -0.00000 0.00000 2.09093 A68 2.09134 0.00000 -0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 -0.00000 0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 -0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 -0.00000 0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 -0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 0.00000 0.00000 -0.00000 0.00000 1.26632 D8 0.00282 -0.00000 -0.00000 0.00000 -0.00000 0.00282 D9 3.13735 0.00000 -0.00000 0.00000 0.00000 3.13735 D10 -0.00509 0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 -0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 -0.00000 -0.00000 0.00000 0.00000 0.00057 D15 -3.13409 -0.00000 -0.00000 0.00000 0.00000 -3.13409 D16 0.00590 -0.00000 -0.00000 0.00000 0.00000 0.00590 D17 -3.13519 -0.00000 -0.00000 0.00000 -0.00000 -3.13519 D18 3.10993 0.00000 -0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 -0.00000 0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 -0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 -0.00000 0.00000 -0.32774 D22 -2.40450 0.00000 0.00000 -0.00000 0.00000 -2.40450 D23 -1.31286 -0.00000 0.00000 -0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 -0.00000 0.00000 0.77829 D26 0.01060 -0.00000 -0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 -0.00000 0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 -0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 -0.00000 0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 -0.00000 0.00000 -0.00000 -0.05408 D40 -3.13386 -0.00000 -0.00000 0.00000 -0.00000 -3.13386 D41 1.98404 0.00000 -0.00000 0.00000 -0.00000 1.98404 D42 -1.09575 -0.00000 -0.00000 0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 -0.00000 0.00000 0.00000 -2.18691 D44 1.01649 -0.00000 -0.00000 0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 -0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 -0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94749 -0.00000 -0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 -0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 -0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 -0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 -0.00000 0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 -0.00000 0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 -0.00000 0.00000 -0.00000 -0.02399 D54 3.04532 0.00000 -0.00000 0.00000 -0.00000 3.04532 D55 0.06257 0.00000 -0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 -0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 -0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 -0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 -0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 -0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 -0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 -0.00000 0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 -0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 -0.00000 0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 -0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 -0.00000 -0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 -0.00000 0.00000 -0.00000 0.00676 D79 -3.06306 -0.00000 -0.00001 0.00000 -0.00001 -3.06307 D80 0.07793 -0.00000 -0.00001 0.00000 -0.00001 0.07791 D81 0.09102 -0.00000 -0.00001 -0.00000 -0.00001 0.09101 D82 -3.05118 -0.00000 -0.00001 -0.00000 -0.00001 -3.05119 D83 -3.13873 0.00000 -0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 -0.00000 0.00000 -0.00000 0.01008 D85 0.00346 0.00000 -0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 -0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 -0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 -0.00000 0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 -0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 -0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 -0.00000 0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 -0.00000 0.00000 -0.00000 0.00067 D104 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.844972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184802 5.343186 7.723525 2 9 0 -0.332775 7.422833 1.451167 3 9 0 2.956452 10.172031 4.812075 4 8 0 2.719897 5.928275 5.038334 5 1 0 1.770030 5.751497 5.008542 6 7 0 5.165566 6.084203 1.616188 7 7 0 4.921300 8.146245 2.518977 8 7 0 4.750162 7.190529 3.460048 9 7 0 1.883257 7.714275 8.752760 10 7 0 -0.100702 9.169688 15.948712 11 6 0 5.167457 7.431755 1.436022 12 6 0 4.895174 5.971180 2.902124 13 6 0 4.418461 7.541084 4.817352 14 6 0 2.919769 7.320821 5.137693 15 6 0 2.017158 8.107174 4.122115 16 6 0 1.204390 7.406614 3.225046 17 6 0 0.443662 8.112372 2.303406 18 6 0 0.410585 9.510694 2.296937 19 6 0 1.250622 10.169609 3.163458 20 6 0 2.056177 9.500035 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744226 5.491289 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086583 6.428556 12.150747 27 6 0 0.735330 6.902411 13.404881 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734903 9.169366 12.537026 30 6 0 1.085698 8.685215 11.287149 31 6 0 0.194128 8.770670 14.897386 32 1 0 5.361689 7.901453 0.481394 33 1 0 4.795017 5.055301 3.466188 34 1 0 1.195821 6.324221 3.179036 35 1 0 -0.316388 10.018550 1.665166 36 1 0 2.580950 8.914992 6.606243 37 1 0 1.577284 4.609405 9.956270 38 1 0 1.227725 5.360876 12.019493 39 1 0 0.600368 6.214920 14.232779 40 1 0 0.596802 10.233727 12.693957 41 1 0 1.225643 9.366191 10.455149 42 1 0 4.677845 8.588591 4.957666 43 1 0 5.001611 6.923053 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836200 5.661353 5.639523 4.209120 4.811281 7 N 6.514053 5.410069 3.636307 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229006 10 N 9.355178 14.604252 11.592048 11.725992 11.613397 11 C 7.265745 5.500260 4.878052 4.607348 5.208519 12 C 5.566543 5.616406 5.005368 3.049109 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330692 1.343365 4.104842 4.175088 3.827630 18 C 7.068510 2.372146 3.639330 5.067731 4.830368 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959778 23 C 1.694703 8.395688 6.633327 4.445370 4.352561 24 C 2.561587 8.533875 6.094021 4.903810 4.849484 25 C 3.994698 9.757134 7.091415 6.362677 6.285009 26 C 4.688753 10.839012 8.447847 7.314671 7.206705 27 C 6.067121 12.012617 9.458336 8.653702 8.537781 28 C 6.771413 12.215867 9.308772 9.142331 9.041470 29 C 6.317567 11.273269 8.100339 8.406858 8.332551 30 C 5.007655 10.017596 6.901951 7.022750 6.963901 31 C 8.196018 13.523871 10.550249 10.566912 10.458877 32 H 8.311787 5.796245 5.449356 5.624785 6.165825 33 H 5.002101 5.996646 5.601130 2.745879 3.466134 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051006 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159721 7.701147 5.218341 5.081490 38 H 4.401324 10.880090 8.836436 7.161362 7.042735 39 H 6.755793 12.872429 10.486159 9.439936 9.309642 40 H 7.151526 11.626073 8.227748 9.036206 8.973988 41 H 4.956443 9.342216 5.957295 6.587408 6.559565 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475278 3.854998 3.560115 5.577736 12.911366 17 C 5.184797 4.482952 4.553412 6.620052 13.697030 18 C 5.900348 4.717793 5.056473 6.861016 13.665601 19 C 5.866121 4.240664 4.605395 6.137523 12.895295 20 C 5.215634 3.514260 3.595240 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480514 7.990605 6.830285 2.306854 7.773970 24 C 8.884564 8.037239 7.014762 1.343506 6.862569 25 C 10.305961 9.343188 8.376691 2.437962 5.390933 26 C 11.301930 10.508401 9.462064 3.719419 4.831976 27 C 12.620211 11.729125 10.728540 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182517 10.905687 10.120753 4.213867 3.512525 30 C 10.813791 9.585571 8.770741 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199362 3.669168 5.785432 13.146949 35 H 6.747838 5.627423 6.073651 7.770593 14.310372 36 H 6.292397 4.772206 4.192588 2.556567 9.723058 37 H 9.198248 8.888476 7.676604 3.343991 7.714997 38 H 11.147132 10.566958 9.435004 4.079186 5.631210 39 H 13.417768 12.633829 11.585523 5.824472 3.488062 40 H 12.681054 11.251182 10.572442 4.851354 3.494584 41 H 10.218692 8.839060 8.129402 2.461586 5.654825 42 H 4.204201 2.490411 2.050041 4.793422 11.998970 43 H 3.981910 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589397 2.570623 1.398610 17 C 4.850756 4.975855 4.737650 3.845886 2.404916 18 C 5.262223 5.745080 5.127858 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841170 7.195532 5.650441 4.743410 5.855086 24 C 9.039274 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043799 7.012344 6.164793 7.039773 26 C 11.509356 10.012571 8.131286 7.303399 8.254857 27 C 12.774096 11.334875 9.365843 8.561147 9.447977 28 C 13.040303 11.776569 9.626636 8.842445 9.595780 29 C 12.078871 10.971217 8.707082 7.933530 8.578063 30 C 10.736695 9.601393 7.367131 6.560579 7.248411 31 C 14.413015 13.184206 10.998362 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067667 6.713542 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666935 7.913520 6.563194 5.689704 6.816542 38 H 11.481284 9.846272 8.173429 7.352794 8.398449 39 H 13.641700 12.119757 10.246308 9.451097 10.383326 40 H 12.469284 11.511964 9.159493 8.424864 8.945173 41 H 10.031181 9.057579 6.731260 5.943815 6.505301 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258808 2.993474 22 C 4.496929 5.669807 6.089220 5.470136 4.288867 23 C 6.443188 7.632937 8.229559 7.774557 6.664530 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851818 8.847345 9.090757 8.413259 7.412850 26 C 8.979900 10.010930 10.346696 9.736208 8.728453 27 C 10.203101 11.171026 11.414684 10.762288 9.809440 28 C 10.436159 11.302924 11.375513 10.633685 9.759844 29 C 9.488977 10.292184 10.250908 9.440881 8.607175 30 C 8.163725 9.024855 9.053237 8.259842 7.358775 31 C 11.795117 12.613642 12.624017 11.864159 11.041691 32 H 5.005560 5.248924 5.513555 5.407298 5.112089 33 H 4.298771 5.443532 6.359318 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298822 8.492480 9.167835 8.784354 7.692202 38 H 9.029280 10.128566 10.602679 10.077391 9.028755 39 H 11.088515 12.080349 12.383960 11.772522 10.809198 40 H 9.900606 10.605997 10.423794 9.553115 8.808432 41 H 7.490979 8.284592 8.200099 7.335861 6.471758 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826214 9.879505 10.032860 11.374716 33 H 4.664095 5.294522 6.644908 7.241356 8.686908 34 H 3.877925 4.602573 6.254225 6.589411 7.958678 35 H 6.017404 7.071569 9.156894 8.892206 9.919480 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219153 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907151 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240925 5.406961 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762914 13.980270 12.975093 11.647435 33 H 9.542529 10.893598 11.451542 10.755936 9.386307 34 H 8.972982 10.252524 10.626293 9.791796 8.445586 35 H 11.171561 12.191691 12.097091 10.955531 9.814590 36 H 6.257557 7.326546 7.312980 6.216654 4.919295 37 H 2.892374 4.226071 5.273719 5.306897 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324862 9.473229 9.583813 8.563340 7.278408 43 H 7.728788 8.978041 9.337703 8.526203 7.202053 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012836 5.207628 3.827117 0.000000 35 H 13.300732 6.174462 7.348740 4.269267 0.000000 36 H 8.629067 6.802466 5.446031 4.514025 5.833236 37 H 6.606351 10.720662 7.257671 7.001215 10.079050 38 H 4.580096 12.516866 9.272431 8.892848 11.458198 39 H 2.671814 14.649750 11.612893 11.070309 13.162558 40 H 2.675402 13.315042 11.383884 10.304212 11.068625 41 H 4.599145 10.896243 8.953757 7.886462 8.948029 42 H 10.905728 4.580045 3.836975 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615606 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537291 6.331609 4.959601 4.303347 0.000000 41 H 4.105425 4.795784 4.299968 4.959029 2.482000 42 H 2.687250 7.101651 8.496522 10.406145 8.900089 43 H 3.322580 6.073736 7.688794 9.800081 9.057590 41 42 43 41 H 0.000000 42 H 6.537942 0.000000 43 H 6.687902 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350480134 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000011 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3002 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3208 998. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000368 -0.000000007 -0.000000042 2 9 -0.000000773 -0.000000182 0.000000353 3 9 -0.000000633 0.000000097 -0.000000096 4 8 -0.000000088 0.000000087 -0.000000118 5 1 -0.000000063 -0.000000003 0.000000023 6 7 -0.000000600 0.000000424 -0.000000443 7 7 -0.000000693 0.000000414 -0.000000390 8 7 -0.000000456 0.000000334 -0.000000394 9 7 0.000000249 -0.000000085 0.000000054 10 7 0.000001128 -0.000000420 0.000000364 11 6 -0.000000777 0.000000444 -0.000000433 12 6 -0.000000395 0.000000374 -0.000000429 13 6 -0.000000290 0.000000298 -0.000000323 14 6 -0.000000233 0.000000098 -0.000000089 15 6 -0.000000447 0.000000076 0.000000041 16 6 -0.000000521 -0.000000053 0.000000125 17 6 -0.000000747 -0.000000169 0.000000249 18 6 -0.000000896 -0.000000119 0.000000267 19 6 -0.000000781 0.000000017 0.000000240 20 6 -0.000000589 0.000000063 0.000000071 21 6 -0.000000099 0.000000059 -0.000000036 22 6 0.000000158 -0.000000006 -0.000000030 23 6 0.000000591 -0.000000075 0.000000015 24 6 0.000000501 -0.000000107 0.000000066 25 6 0.000000634 -0.000000176 0.000000115 26 6 0.000000893 -0.000000214 0.000000135 27 6 0.000001017 -0.000000262 0.000000198 28 6 0.000000891 -0.000000300 0.000000244 29 6 0.000000633 -0.000000279 0.000000244 30 6 0.000000502 -0.000000202 0.000000188 31 6 0.000001032 -0.000000382 0.000000275 32 1 -0.000000965 0.000000481 -0.000000459 33 1 -0.000000213 0.000000368 -0.000000432 34 1 -0.000000398 -0.000000047 0.000000117 35 1 -0.000001052 -0.000000167 0.000000385 36 1 -0.000000192 0.000000045 -0.000000039 37 1 0.000000776 -0.000000118 0.000000026 38 1 0.000000994 -0.000000199 0.000000095 39 1 0.000001220 -0.000000310 0.000000197 40 1 0.000000537 -0.000000292 0.000000272 41 1 0.000000309 -0.000000174 0.000000170 42 1 -0.000000398 0.000000320 -0.000000348 43 1 -0.000000132 0.000000349 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001220 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000012 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= 3.32D-11 DEPred=-1.84D-12 R=-1.80D+01 Trust test=-1.80D+01 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00083 0.00359 0.00466 0.00495 0.00901 Eigenvalues --- 0.01235 0.01508 0.01533 0.01713 0.01786 Eigenvalues --- 0.01817 0.01867 0.01952 0.02017 0.02060 Eigenvalues --- 0.02063 0.02074 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02177 0.02201 0.02207 0.02243 Eigenvalues --- 0.02287 0.02319 0.02412 0.02482 0.02502 Eigenvalues --- 0.02570 0.03796 0.04639 0.04921 0.05119 Eigenvalues --- 0.05520 0.06149 0.06402 0.07261 0.07458 Eigenvalues --- 0.07899 0.08210 0.09472 0.12600 0.12922 Eigenvalues --- 0.15539 0.15620 0.15795 0.15967 0.15972 Eigenvalues --- 0.15990 0.16003 0.16007 0.16015 0.16112 Eigenvalues --- 0.16217 0.16725 0.19025 0.20476 0.22038 Eigenvalues --- 0.22604 0.22924 0.23230 0.23528 0.23714 Eigenvalues --- 0.23894 0.24374 0.24486 0.24774 0.24908 Eigenvalues --- 0.25070 0.25158 0.25266 0.25835 0.25932 Eigenvalues --- 0.27071 0.28216 0.32002 0.33290 0.34041 Eigenvalues --- 0.34363 0.34618 0.34957 0.35203 0.35312 Eigenvalues --- 0.35356 0.35376 0.35456 0.35535 0.35644 Eigenvalues --- 0.35827 0.35920 0.36265 0.36571 0.39416 Eigenvalues --- 0.39999 0.40515 0.40979 0.41754 0.42363 Eigenvalues --- 0.43285 0.43668 0.44556 0.45321 0.45531 Eigenvalues --- 0.46210 0.46515 0.46621 0.46983 0.48893 Eigenvalues --- 0.49139 0.51034 0.51477 0.52059 0.52147 Eigenvalues --- 0.53455 0.53763 0.54302 0.55457 0.56550 Eigenvalues --- 0.59901 0.65666 1.26327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.50262296D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.31050984D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 -0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40450 -0.00000 0.00000 0.00000 0.00000 -2.40450 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00003 0.00003 -3.06305 D80 0.07791 0.00000 0.00000 0.00003 0.00003 0.07794 D81 0.09101 0.00000 0.00000 0.00003 0.00003 0.09103 D82 -3.05119 0.00000 0.00000 0.00003 0.00003 -3.05116 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.435679D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184795 5.343186 7.723523 2 9 0 -0.332773 7.422847 1.451162 3 9 0 2.956460 10.172030 4.812076 4 8 0 2.719889 5.928275 5.038332 5 1 0 1.770022 5.751500 5.008540 6 7 0 5.165563 6.084195 1.616190 7 7 0 4.921303 8.146238 2.518979 8 7 0 4.750161 7.190522 3.460050 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100701 9.169685 15.948713 11 6 0 5.167459 7.431747 1.436024 12 6 0 4.895169 5.971172 2.902126 13 6 0 4.418459 7.541078 4.817353 14 6 0 2.919766 7.320820 5.137692 15 6 0 2.017159 8.107178 4.122114 16 6 0 1.204389 7.406622 3.225044 17 6 0 0.443666 8.112383 2.303403 18 6 0 0.410594 9.510705 2.296935 19 6 0 1.250633 10.169616 3.163457 20 6 0 2.056184 9.500038 4.038300 21 6 0 2.568444 7.838159 6.474820 22 6 0 2.205172 7.114602 7.599463 23 6 0 1.744220 5.491290 9.353240 24 6 0 1.633762 6.831453 9.734282 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086614 6.428559 12.150754 27 6 0 0.735361 6.902412 13.404888 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734874 9.169363 12.537021 30 6 0 1.085668 8.685212 11.287143 31 6 0 0.194129 8.770667 14.897387 32 1 0 5.361694 7.901445 0.481397 33 1 0 4.795008 5.055294 3.466190 34 1 0 1.195817 6.324228 3.179033 35 1 0 -0.316376 10.018564 1.665163 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577275 4.609406 9.956269 38 1 0 1.227782 5.360881 12.019506 39 1 0 0.600423 6.214923 14.232792 40 1 0 0.596750 10.233721 12.693947 41 1 0 1.225590 9.366187 10.455137 42 1 0 4.677848 8.588584 4.957668 43 1 0 5.001607 6.923044 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071467 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836198 5.661353 5.639523 4.209120 4.811281 7 N 6.514051 5.410069 3.636308 4.014066 4.675816 8 N 5.307632 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636036 4.766688 4.205559 4.229007 10 N 9.355177 14.604256 11.592050 11.725992 11.613397 11 C 7.265743 5.500260 4.878052 4.607348 5.208520 12 C 5.566540 5.616407 5.005368 3.049108 3.775153 13 C 4.273852 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045322 2.347293 3.638119 2.787519 2.498044 17 C 6.330694 1.343365 4.104842 4.175088 3.827630 18 C 7.068512 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395692 6.633327 4.445370 4.352562 24 C 2.561587 8.533879 6.094022 4.903810 4.849485 25 C 3.994698 9.757139 7.091415 6.362677 6.285010 26 C 4.688753 10.839028 8.447846 7.314671 7.206710 27 C 6.067120 12.012632 9.458335 8.653701 8.537786 28 C 6.771412 12.215871 9.308774 9.142330 9.041470 29 C 6.317567 11.273262 8.100343 8.406858 8.332547 30 C 5.007654 10.017588 6.901955 7.022750 6.963897 31 C 8.196017 13.523875 10.550251 10.566911 10.458877 32 H 8.311786 5.796245 5.449357 5.624784 6.165825 33 H 5.002098 5.996647 5.601130 2.745878 3.466134 34 H 4.753200 2.555207 4.535667 2.436507 2.001206 35 H 8.051009 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159725 7.701146 5.218341 5.081491 38 H 4.401324 10.880116 8.836432 7.161362 7.042744 39 H 6.755793 12.872451 10.486157 9.439936 9.309648 40 H 7.151526 11.626058 8.227753 9.036206 8.973981 41 H 4.956442 9.342196 5.957301 6.587407 6.559557 42 H 4.939420 6.225820 2.343432 3.304142 4.062891 43 H 3.918031 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331875 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649214 12.061621 16 C 4.475279 3.854998 3.560115 5.577738 12.911368 17 C 5.184797 4.482952 4.553412 6.620055 13.697034 18 C 5.900348 4.717793 5.056473 6.861018 13.665606 19 C 5.866121 4.240664 4.605395 6.137525 12.895300 20 C 5.215634 3.514260 3.595240 5.044302 12.108643 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480511 7.990603 6.830283 2.306854 7.773969 24 C 8.884562 8.037238 7.014760 1.343506 6.862568 25 C 10.305959 9.343187 8.376690 2.437962 5.390933 26 C 11.301922 10.508394 9.462056 3.719418 4.831976 27 C 12.620205 11.729119 10.728534 4.859946 3.508643 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182521 10.905693 10.120758 4.213868 3.512525 30 C 10.813795 9.585577 8.770746 2.828773 4.834504 31 C 14.433381 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595174 14.025319 34 H 4.273053 4.199362 3.669168 5.785433 13.146951 35 H 6.747838 5.627423 6.073651 7.770596 14.310378 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198246 8.888475 7.676602 3.343991 7.714995 38 H 11.147120 10.566945 9.434989 4.079184 5.631210 39 H 13.417759 12.633820 11.585512 5.824471 3.488062 40 H 12.681061 11.251192 10.572452 4.851356 3.494584 41 H 10.218701 8.839071 8.129413 2.461589 5.654825 42 H 4.204201 2.490411 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571242 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589397 2.570623 1.398610 17 C 4.850756 4.975855 4.737649 3.845886 2.404916 18 C 5.262223 5.745081 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580595 2.571670 3.621120 23 C 8.841168 7.195529 5.650439 4.743410 5.855087 24 C 9.039273 7.619398 5.695112 4.798117 5.768093 25 C 10.400923 9.043797 7.012342 6.164793 7.039775 26 C 11.509349 10.012563 8.131277 7.303397 8.254861 27 C 12.774091 11.334868 9.365835 8.561146 9.447982 28 C 13.040302 11.776568 9.626635 8.842445 9.595782 29 C 12.078876 10.971220 8.707088 7.933531 8.578062 30 C 10.736700 9.601397 7.367138 6.560581 7.248410 31 C 14.413015 13.184204 10.998361 10.236347 10.948524 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067666 6.713542 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672325 37 H 9.666933 7.913518 6.563192 5.689704 6.816543 38 H 11.481273 9.846258 8.173413 7.352790 8.398456 39 H 13.641691 12.119747 10.246296 9.451095 10.383332 40 H 12.469293 11.511971 9.159504 8.424866 8.945170 41 H 10.031191 9.057589 6.731274 5.943818 6.505295 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496931 5.669808 6.089222 5.470137 4.288867 23 C 6.443190 7.632940 8.229563 7.774560 6.664531 24 C 6.548692 7.633812 7.999292 7.380099 6.304284 25 C 7.851821 8.847349 9.090762 8.413262 7.412852 26 C 8.979910 10.010943 10.346709 9.736217 8.728457 27 C 10.203109 11.171038 11.414696 10.762297 9.809445 28 C 10.436162 11.302927 11.375518 10.633689 9.759847 29 C 9.488973 10.292179 10.250904 9.440880 8.607175 30 C 8.163721 9.024849 9.053232 8.259839 7.358775 31 C 11.795119 12.613645 12.624021 11.864163 11.041694 32 H 5.005560 5.248924 5.513555 5.407298 5.112090 33 H 4.298771 5.443532 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298825 8.492483 9.167839 8.784356 7.692203 38 H 9.029295 10.128586 10.602699 10.077403 9.028760 39 H 11.088528 12.080367 12.383978 11.772534 10.809204 40 H 9.900598 10.605985 10.423784 9.553110 8.808431 41 H 7.490968 8.284577 8.200084 7.335852 6.471754 42 H 4.057577 5.019979 5.112657 4.179073 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220265 4.269945 2.798287 29 C 6.471813 5.546467 4.968245 3.758878 2.422719 30 C 5.106327 4.161621 3.791413 2.479557 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228426 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664095 5.294521 6.644905 7.241354 8.686905 34 H 3.877925 4.602574 6.254228 6.589413 7.958680 35 H 6.017404 7.071571 9.156899 8.892210 9.919485 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940845 38 H 6.219149 4.854648 2.718950 2.747662 2.166344 39 H 8.166647 6.883727 5.063788 4.656661 3.406818 40 H 6.950096 6.186250 5.913346 4.627141 3.406991 41 H 4.470017 3.766177 4.061770 2.666666 2.147617 42 H 2.704528 3.907151 6.125394 5.930431 7.121786 43 H 2.774475 3.498903 5.240920 5.406957 6.719444 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514776 13.762909 13.980270 12.975097 11.647439 33 H 9.542520 10.893590 11.451540 10.755939 9.386310 34 H 8.972992 10.252533 10.626295 9.791792 8.445580 35 H 11.171577 12.191706 12.097096 10.955526 9.814584 36 H 6.257555 7.326545 7.312981 6.216657 4.919298 37 H 2.892374 4.226071 5.273718 5.306894 4.315681 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324852 9.473220 9.583812 8.563348 7.278416 43 H 7.728774 8.978029 9.337700 8.526210 7.202062 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012837 5.207628 3.827118 0.000000 35 H 13.300737 6.174462 7.348741 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833236 37 H 6.606348 10.720660 7.257668 7.001217 10.079054 38 H 4.580096 12.516855 9.272416 8.892863 11.458222 39 H 2.671814 14.649742 11.612881 11.070322 13.162580 40 H 2.675402 13.315051 11.383891 10.304203 11.068611 41 H 4.599145 10.896253 8.953766 7.886450 8.948011 42 H 10.905728 4.580045 3.836974 4.518339 6.150423 43 H 10.711542 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615602 2.223468 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537296 6.331605 4.959601 4.303347 0.000000 41 H 4.105431 4.795781 4.299968 4.959029 2.482000 42 H 2.687251 7.101649 8.496503 10.406132 8.900104 43 H 3.322580 6.073732 7.688770 9.800063 9.057605 41 42 43 41 H 0.000000 42 H 6.537960 0.000000 43 H 6.687920 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350183301 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000023 0.000014 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3094 3018. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000371 -0.000000018 -0.000000045 2 9 -0.000000771 -0.000000176 0.000000366 3 9 -0.000000577 0.000000150 -0.000000048 4 8 -0.000000063 0.000000124 -0.000000119 5 1 -0.000000093 -0.000000021 0.000000027 6 7 -0.000000602 0.000000450 -0.000000480 7 7 -0.000000688 0.000000383 -0.000000377 8 7 -0.000000467 0.000000373 -0.000000379 9 7 0.000000248 -0.000000039 0.000000036 10 7 0.000001131 -0.000000425 0.000000349 11 6 -0.000000777 0.000000418 -0.000000437 12 6 -0.000000384 0.000000391 -0.000000423 13 6 -0.000000307 0.000000295 -0.000000339 14 6 -0.000000205 0.000000104 -0.000000133 15 6 -0.000000489 0.000000014 0.000000016 16 6 -0.000000499 -0.000000038 0.000000156 17 6 -0.000000699 -0.000000056 0.000000264 18 6 -0.000000876 -0.000000102 0.000000321 19 6 -0.000000885 -0.000000076 0.000000119 20 6 -0.000000642 0.000000025 0.000000035 21 6 -0.000000088 0.000000078 -0.000000070 22 6 0.000000145 -0.000000030 0.000000008 23 6 0.000000587 -0.000000106 0.000000026 24 6 0.000000503 -0.000000128 0.000000060 25 6 0.000000631 -0.000000182 0.000000126 26 6 0.000000886 -0.000000221 0.000000144 27 6 0.000001013 -0.000000300 0.000000180 28 6 0.000000887 -0.000000303 0.000000256 29 6 0.000000646 -0.000000258 0.000000231 30 6 0.000000512 -0.000000193 0.000000170 31 6 0.000001021 -0.000000360 0.000000328 32 1 -0.000000967 0.000000477 -0.000000453 33 1 -0.000000212 0.000000350 -0.000000426 34 1 -0.000000395 -0.000000040 0.000000115 35 1 -0.000001012 -0.000000193 0.000000419 36 1 -0.000000195 0.000000057 -0.000000031 37 1 0.000000776 -0.000000124 0.000000032 38 1 0.000000985 -0.000000202 0.000000093 39 1 0.000001209 -0.000000315 0.000000203 40 1 0.000000543 -0.000000274 0.000000278 41 1 0.000000320 -0.000000168 0.000000168 42 1 -0.000000396 0.000000319 -0.000000343 43 1 -0.000000124 0.000000341 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001209 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000012 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= 6.37D-12 DEPred=-1.44D-12 R=-4.43D+00 Trust test=-4.43D+00 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00085 0.00353 0.00466 0.00487 0.00904 Eigenvalues --- 0.01239 0.01508 0.01532 0.01713 0.01786 Eigenvalues --- 0.01818 0.01862 0.01961 0.02018 0.02061 Eigenvalues --- 0.02063 0.02070 0.02127 0.02133 0.02168 Eigenvalues --- 0.02169 0.02175 0.02201 0.02208 0.02233 Eigenvalues --- 0.02288 0.02320 0.02413 0.02482 0.02502 Eigenvalues --- 0.02571 0.03794 0.04642 0.04924 0.05107 Eigenvalues --- 0.05519 0.06147 0.06402 0.07258 0.07460 Eigenvalues --- 0.07894 0.08212 0.09475 0.12595 0.12898 Eigenvalues --- 0.15555 0.15603 0.15804 0.15967 0.15971 Eigenvalues --- 0.15990 0.16003 0.16007 0.16015 0.16114 Eigenvalues --- 0.16213 0.16683 0.19029 0.20521 0.22039 Eigenvalues --- 0.22602 0.22929 0.23235 0.23513 0.23707 Eigenvalues --- 0.23896 0.24375 0.24488 0.24777 0.24908 Eigenvalues --- 0.25070 0.25157 0.25272 0.25832 0.25917 Eigenvalues --- 0.27091 0.28229 0.31999 0.33299 0.34069 Eigenvalues --- 0.34369 0.34618 0.34957 0.35204 0.35311 Eigenvalues --- 0.35356 0.35374 0.35455 0.35535 0.35646 Eigenvalues --- 0.35828 0.35920 0.36275 0.36574 0.39437 Eigenvalues --- 0.39984 0.40495 0.40981 0.41752 0.42363 Eigenvalues --- 0.43247 0.43653 0.44572 0.45323 0.45533 Eigenvalues --- 0.46207 0.46503 0.46626 0.46952 0.48900 Eigenvalues --- 0.49160 0.51019 0.51512 0.52088 0.52148 Eigenvalues --- 0.53389 0.53769 0.54304 0.55474 0.56556 Eigenvalues --- 0.59912 0.65708 1.26322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.28013939D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.53274731D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40450 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00004 -0.00004 -3.06308 D80 0.07794 -0.00000 0.00000 -0.00003 -0.00003 0.07791 D81 0.09103 -0.00000 0.00000 -0.00004 -0.00004 0.09100 D82 -3.05116 -0.00000 0.00000 -0.00004 -0.00004 -3.05120 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.512228D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184804 5.343186 7.723525 2 9 0 -0.332775 7.422828 1.451167 3 9 0 2.956448 10.172031 4.812074 4 8 0 2.719899 5.928275 5.038334 5 1 0 1.770033 5.751496 5.008543 6 7 0 5.165567 6.084205 1.616188 7 7 0 4.921299 8.146248 2.518977 8 7 0 4.750162 7.190531 3.460048 9 7 0 1.883258 7.714275 8.752761 10 7 0 -0.100701 9.169688 15.948712 11 6 0 5.167457 7.431757 1.436022 12 6 0 4.895175 5.971182 2.902124 13 6 0 4.418461 7.541086 4.817351 14 6 0 2.919769 7.320821 5.137693 15 6 0 2.017157 8.107173 4.122115 16 6 0 1.204390 7.406612 3.225046 17 6 0 0.443661 8.112369 2.303406 18 6 0 0.410583 9.510690 2.296937 19 6 0 1.250619 10.169606 3.163457 20 6 0 2.056174 9.500034 4.038300 21 6 0 2.568446 7.838159 6.474821 22 6 0 2.205177 7.114602 7.599464 23 6 0 1.744227 5.491289 9.353242 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310650 11.076049 26 6 0 1.086574 6.428555 12.150745 27 6 0 0.735321 6.902410 13.404878 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734913 9.169367 12.537029 30 6 0 1.085707 8.685216 11.287151 31 6 0 0.194129 8.770670 14.897386 32 1 0 5.361688 7.901456 0.481394 33 1 0 4.795018 5.055303 3.466188 34 1 0 1.195823 6.324219 3.179036 35 1 0 -0.316391 10.018545 1.665166 36 1 0 2.580949 8.914993 6.606243 37 1 0 1.577287 4.609405 9.956271 38 1 0 1.227708 5.360874 12.019490 39 1 0 0.600351 6.214919 14.232775 40 1 0 0.596820 10.233728 12.693961 41 1 0 1.225659 9.366192 10.455153 42 1 0 4.677844 8.588593 4.957665 43 1 0 5.001612 6.923056 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836200 5.661351 5.639523 4.209120 4.811280 7 N 6.514053 5.410069 3.636308 4.014067 4.675816 8 N 5.307635 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766688 4.205559 4.229006 10 N 9.355178 14.604253 11.592047 11.725992 11.613397 11 C 7.265745 5.500259 4.878052 4.607348 5.208519 12 C 5.566543 5.616405 5.005368 3.049108 3.775152 13 C 4.273855 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787518 2.498043 17 C 6.330691 1.343365 4.104842 4.175087 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830368 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959778 23 C 1.694703 8.395687 6.633327 4.445370 4.352561 24 C 2.561587 8.533874 6.094021 4.903810 4.849484 25 C 3.994698 9.757134 7.091415 6.362677 6.285009 26 C 4.688753 10.839008 8.447847 7.314671 7.206704 27 C 6.067121 12.012614 9.458336 8.653702 8.537780 28 C 6.771413 12.215868 9.308772 9.142331 9.041470 29 C 6.317568 11.273273 8.100338 8.406858 8.332552 30 C 5.007655 10.017600 6.901950 7.022750 6.963903 31 C 8.196018 13.523872 10.550248 10.566912 10.458877 32 H 8.311788 5.796245 5.449357 5.624785 6.165825 33 H 5.002101 5.996644 5.601130 2.745878 3.466133 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159720 7.701146 5.218341 5.081489 38 H 4.401324 10.880083 8.836437 7.161362 7.042733 39 H 6.755793 12.872423 10.486160 9.439936 9.309640 40 H 7.151527 11.626080 8.227746 9.036206 8.973990 41 H 4.956443 9.342224 5.957293 6.587408 6.559568 42 H 4.939423 6.225820 2.343432 3.304142 4.062891 43 H 3.918035 6.718729 3.901164 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123628 14 C 4.355895 3.397812 2.486324 3.781253 11.376277 15 C 4.503837 3.317472 2.957682 4.649213 12.061619 16 C 4.475277 3.854998 3.560115 5.577736 12.911366 17 C 5.184795 4.482952 4.553411 6.620053 13.697031 18 C 5.900347 4.717793 5.056473 6.861016 13.665602 19 C 5.866120 4.240664 4.605395 6.137524 12.895295 20 C 5.215633 3.514260 3.595240 5.044301 12.108640 21 C 5.781669 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480514 7.990605 6.830285 2.306854 7.773970 24 C 8.884564 8.037239 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390934 26 C 11.301931 10.508404 9.462066 3.719419 4.831976 27 C 12.620213 11.729127 10.728542 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182515 10.905685 10.120751 4.213867 3.512525 30 C 10.813790 9.585570 8.770739 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273051 4.199362 3.669168 5.785432 13.146950 35 H 6.747836 5.627423 6.073651 7.770593 14.310373 36 H 6.292397 4.772207 4.192588 2.556567 9.723057 37 H 9.198248 8.888477 7.676605 3.343991 7.714997 38 H 11.147136 10.566961 9.435008 4.079186 5.631210 39 H 13.417770 12.633832 11.585526 5.824473 3.488062 40 H 12.681051 11.251179 10.572439 4.851353 3.494584 41 H 10.218689 8.839056 8.129398 2.461586 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998970 43 H 3.981911 3.228107 2.077921 4.571245 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841170 7.195533 5.650442 4.743410 5.855086 24 C 9.039275 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043799 7.012344 6.164793 7.039773 26 C 11.509357 10.012573 8.131289 7.303399 8.254856 27 C 12.774098 11.334877 9.365845 8.561147 9.447976 28 C 13.040302 11.776569 9.626636 8.842445 9.595780 29 C 12.078869 10.971215 8.707080 7.933529 8.578064 30 C 10.736694 9.601391 7.367129 6.560579 7.248412 31 C 14.413015 13.184206 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476451 3.726462 3.814478 2.793124 2.177823 35 H 6.067666 6.713541 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672326 37 H 9.666935 7.913520 6.563194 5.689704 6.816542 38 H 11.481288 9.846276 8.173434 7.352795 8.398447 39 H 13.641703 12.119760 10.246311 9.451098 10.383324 40 H 12.469281 11.511961 9.159490 8.424863 8.945175 41 H 10.031178 9.057576 6.731255 5.943814 6.505303 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990837 4.258808 2.993474 22 C 4.496929 5.669807 6.089220 5.470136 4.288867 23 C 6.443187 7.632936 8.229558 7.774557 6.664529 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851818 8.847345 9.090757 8.413259 7.412850 26 C 8.979898 10.010927 10.346693 9.736206 8.728452 27 C 10.203099 11.171024 11.414682 10.762287 9.809439 28 C 10.436159 11.302924 11.375514 10.633685 9.759844 29 C 9.488979 10.292187 10.250911 9.440883 8.607175 30 C 8.163728 9.024858 9.053241 8.259844 7.358776 31 C 11.795117 12.613642 12.624017 11.864159 11.041691 32 H 5.005560 5.248924 5.513554 5.407297 5.112089 33 H 4.298769 5.443530 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898283 2.685516 37 H 7.298822 8.492479 9.167835 8.784353 7.692202 38 H 9.029276 10.128561 10.602674 10.077388 9.028754 39 H 11.088512 12.080345 12.383956 11.772519 10.809197 40 H 9.900610 10.606002 10.423800 9.553119 8.808434 41 H 7.490984 8.284599 8.200105 7.335865 6.471760 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220267 4.269945 2.798288 29 C 6.471810 5.546466 4.968246 3.758878 2.422719 30 C 5.106324 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826214 9.879505 10.032860 11.374716 33 H 4.664095 5.294522 6.644909 7.241357 8.686908 34 H 3.877925 4.602573 6.254225 6.589411 7.958678 35 H 6.017404 7.071569 9.156894 8.892206 9.919480 36 H 1.084896 2.090239 4.468540 3.875943 4.928141 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219154 4.854651 2.718948 2.747663 2.166344 39 H 8.166650 6.883728 5.063787 4.656661 3.406818 40 H 6.950092 6.186248 5.913348 4.627141 3.406991 41 H 4.470012 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240926 5.406961 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514783 13.762915 13.980270 12.975091 11.647433 33 H 9.542531 10.893600 11.451543 10.755935 9.386305 34 H 8.972980 10.252522 10.626294 9.791799 8.445588 35 H 11.171558 12.191688 12.097091 10.955535 9.814594 36 H 6.257558 7.326546 7.312979 6.216653 4.919294 37 H 2.892373 4.226071 5.273720 5.306897 4.315684 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324865 9.473231 9.583813 8.563338 7.278405 43 H 7.728792 8.978044 9.337703 8.526200 7.202050 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012836 5.207628 3.827115 0.000000 35 H 13.300732 6.174461 7.348739 4.269267 0.000000 36 H 8.629067 6.802466 5.446031 4.514026 5.833237 37 H 6.606351 10.720662 7.257671 7.001215 10.079049 38 H 4.580096 12.516869 9.272435 8.892843 11.458192 39 H 2.671814 14.649752 11.612896 11.070306 13.162553 40 H 2.675402 13.315040 11.383882 10.304216 11.068631 41 H 4.599145 10.896241 8.953754 7.886467 8.948037 42 H 10.905728 4.580045 3.836975 4.518339 6.150423 43 H 10.711544 5.130924 2.772921 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615607 2.223462 0.000000 39 H 8.329295 4.671249 2.453895 0.000000 40 H 6.537289 6.331610 4.959600 4.303347 0.000000 41 H 4.105423 4.795785 4.299968 4.959029 2.482000 42 H 2.687250 7.101651 8.496527 10.406149 8.900084 43 H 3.322580 6.073737 7.688801 9.800086 9.057585 41 42 43 41 H 0.000000 42 H 6.537936 0.000000 43 H 6.687896 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350692825 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000031 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3281 341. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1766. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2460 2029. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.92D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000376 -0.000000020 -0.000000052 2 9 -0.000000762 -0.000000173 0.000000361 3 9 -0.000000606 0.000000103 -0.000000091 4 8 -0.000000124 0.000000057 -0.000000100 5 1 -0.000000021 0.000000007 0.000000025 6 7 -0.000000585 0.000000417 -0.000000435 7 7 -0.000000721 0.000000397 -0.000000416 8 7 -0.000000436 0.000000330 -0.000000364 9 7 0.000000260 -0.000000086 0.000000041 10 7 0.000001126 -0.000000417 0.000000374 11 6 -0.000000764 0.000000476 -0.000000443 12 6 -0.000000422 0.000000369 -0.000000445 13 6 -0.000000289 0.000000280 -0.000000311 14 6 -0.000000219 0.000000139 -0.000000109 15 6 -0.000000441 0.000000076 0.000000051 16 6 -0.000000540 -0.000000037 0.000000103 17 6 -0.000000758 -0.000000174 0.000000241 18 6 -0.000000875 -0.000000101 0.000000267 19 6 -0.000000771 -0.000000033 0.000000242 20 6 -0.000000650 0.000000076 0.000000062 21 6 -0.000000095 0.000000022 -0.000000057 22 6 0.000000154 0.000000027 -0.000000032 23 6 0.000000590 -0.000000072 0.000000029 24 6 0.000000469 -0.000000112 0.000000077 25 6 0.000000643 -0.000000176 0.000000126 26 6 0.000000893 -0.000000218 0.000000117 27 6 0.000001028 -0.000000267 0.000000215 28 6 0.000000894 -0.000000307 0.000000238 29 6 0.000000621 -0.000000265 0.000000233 30 6 0.000000510 -0.000000214 0.000000183 31 6 0.000001027 -0.000000379 0.000000282 32 1 -0.000000964 0.000000480 -0.000000459 33 1 -0.000000215 0.000000375 -0.000000427 34 1 -0.000000399 -0.000000034 0.000000121 35 1 -0.000001053 -0.000000178 0.000000394 36 1 -0.000000187 0.000000056 -0.000000044 37 1 0.000000778 -0.000000125 0.000000029 38 1 0.000000997 -0.000000196 0.000000098 39 1 0.000001220 -0.000000308 0.000000199 40 1 0.000000535 -0.000000294 0.000000274 41 1 0.000000303 -0.000000175 0.000000168 42 1 -0.000000391 0.000000321 -0.000000347 43 1 -0.000000135 0.000000353 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001220 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000015 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= 2.05D-11 DEPred=-2.51D-12 R=-8.15D+00 Trust test=-8.15D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00083 0.00354 0.00467 0.00495 0.00900 Eigenvalues --- 0.01236 0.01509 0.01532 0.01713 0.01786 Eigenvalues --- 0.01817 0.01868 0.01956 0.02018 0.02060 Eigenvalues --- 0.02063 0.02075 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02177 0.02201 0.02207 0.02248 Eigenvalues --- 0.02287 0.02320 0.02413 0.02482 0.02503 Eigenvalues --- 0.02571 0.03801 0.04641 0.04924 0.05122 Eigenvalues --- 0.05519 0.06143 0.06403 0.07262 0.07462 Eigenvalues --- 0.07896 0.08211 0.09474 0.12596 0.12914 Eigenvalues --- 0.15546 0.15621 0.15799 0.15967 0.15971 Eigenvalues --- 0.15990 0.16003 0.16007 0.16016 0.16112 Eigenvalues --- 0.16216 0.16726 0.19034 0.20486 0.22039 Eigenvalues --- 0.22606 0.22925 0.23232 0.23517 0.23708 Eigenvalues --- 0.23894 0.24377 0.24493 0.24776 0.24908 Eigenvalues --- 0.25070 0.25159 0.25279 0.25834 0.25932 Eigenvalues --- 0.27080 0.28227 0.32006 0.33299 0.34050 Eigenvalues --- 0.34366 0.34618 0.34958 0.35204 0.35312 Eigenvalues --- 0.35357 0.35376 0.35456 0.35535 0.35647 Eigenvalues --- 0.35828 0.35921 0.36270 0.36575 0.39437 Eigenvalues --- 0.39995 0.40524 0.40981 0.41754 0.42363 Eigenvalues --- 0.43256 0.43675 0.44563 0.45326 0.45539 Eigenvalues --- 0.46208 0.46513 0.46624 0.46972 0.48901 Eigenvalues --- 0.49141 0.51017 0.51490 0.52080 0.52147 Eigenvalues --- 0.53437 0.53782 0.54310 0.55476 0.56549 Eigenvalues --- 0.59905 0.65680 1.26328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.40167899D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.30689905D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 -0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 -0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06308 0.00000 0.00000 0.00005 0.00005 -3.06303 D80 0.07791 0.00000 0.00000 0.00005 0.00005 0.07795 D81 0.09100 0.00000 0.00000 0.00005 0.00005 0.09105 D82 -3.05120 0.00000 0.00000 0.00005 0.00005 -3.05115 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.846833D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184791 5.343186 7.723523 2 9 0 -0.332771 7.422854 1.451159 3 9 0 2.956464 10.172030 4.812077 4 8 0 2.719884 5.928275 5.038332 5 1 0 1.770017 5.751503 5.008539 6 7 0 5.165562 6.084191 1.616191 7 7 0 4.921305 8.146235 2.518980 8 7 0 4.750160 7.190518 3.460051 9 7 0 1.883255 7.714276 8.752760 10 7 0 -0.100700 9.169684 15.948714 11 6 0 5.167461 7.431743 1.436026 12 6 0 4.895166 5.971169 2.902126 13 6 0 4.418458 7.541075 4.817354 14 6 0 2.919764 7.320820 5.137692 15 6 0 2.017160 8.107180 4.122113 16 6 0 1.204389 7.406625 3.225042 17 6 0 0.443668 8.112388 2.303400 18 6 0 0.410599 9.510710 2.296933 19 6 0 1.250638 10.169619 3.163456 20 6 0 2.056187 9.500040 4.038300 21 6 0 2.568443 7.838158 6.474820 22 6 0 2.205170 7.114602 7.599463 23 6 0 1.744217 5.491290 9.353240 24 6 0 1.633761 6.831454 9.734282 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086630 6.428560 12.150758 27 6 0 0.735378 6.902413 13.404892 28 6 0 0.556610 8.278246 13.604549 29 6 0 0.734858 9.169361 12.537017 30 6 0 1.085653 8.685211 11.287140 31 6 0 0.194130 8.770667 14.897388 32 1 0 5.361698 7.901441 0.481398 33 1 0 4.795002 5.055290 3.466190 34 1 0 1.195814 6.324232 3.179031 35 1 0 -0.316369 10.018571 1.665161 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577270 4.609406 9.956268 38 1 0 1.227812 5.360884 12.019512 39 1 0 0.600453 6.214925 14.232799 40 1 0 0.596722 10.233718 12.693941 41 1 0 1.225562 9.366184 10.455131 42 1 0 4.677848 8.588580 4.957669 43 1 0 5.001604 6.923040 5.505286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071469 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941688 4.256362 0.000000 5 H 2.776670 4.457587 4.581192 0.966635 0.000000 6 N 6.836197 5.661353 5.639523 4.209120 4.811281 7 N 6.514050 5.410068 3.636309 4.014066 4.675816 8 N 5.307631 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636038 4.766688 4.205559 4.229007 10 N 9.355177 14.604259 11.592051 11.725992 11.613397 11 C 7.265742 5.500260 4.878053 4.607348 5.208520 12 C 5.566539 5.616406 5.005368 3.049108 3.775153 13 C 4.273851 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045324 2.347293 3.638119 2.787519 2.498045 17 C 6.330696 1.343365 4.104842 4.175088 3.827631 18 C 7.068514 2.372146 3.639330 5.067732 4.830369 19 C 6.705319 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658664 4.204976 2.869093 2.959778 23 C 1.694703 8.395695 6.633327 4.445370 4.352563 24 C 2.561587 8.533882 6.094022 4.903809 4.849486 25 C 3.994698 9.757142 7.091416 6.362676 6.285010 26 C 4.688753 10.839038 8.447845 7.314671 7.206713 27 C 6.067120 12.012641 9.458335 8.653701 8.537788 28 C 6.771412 12.215874 9.308775 9.142330 9.041470 29 C 6.317566 11.273259 8.100345 8.406857 8.332545 30 C 5.007654 10.017584 6.901957 7.022749 6.963895 31 C 8.196017 13.523878 10.550251 10.566911 10.458877 32 H 8.311785 5.796245 5.449358 5.624785 6.165826 33 H 5.002097 5.996646 5.601130 2.745878 3.466134 34 H 4.753202 2.555208 4.535667 2.436508 2.001206 35 H 8.051011 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635648 37 H 2.427481 9.159728 7.701147 5.218341 5.081492 38 H 4.401324 10.880130 8.836430 7.161361 7.042750 39 H 6.755793 12.872464 10.486156 9.439936 9.309652 40 H 7.151525 11.626051 8.227756 9.036205 8.973978 41 H 4.956442 9.342186 5.957304 6.587407 6.559552 42 H 4.939419 6.225820 2.343432 3.304142 4.062891 43 H 3.918029 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948118 6.042039 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807345 14.331875 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649215 12.061623 16 C 4.475279 3.854998 3.560115 5.577739 12.911370 17 C 5.184797 4.482952 4.553412 6.620056 13.697036 18 C 5.900348 4.717793 5.056473 6.861020 13.665609 19 C 5.866121 4.240664 4.605395 6.137527 12.895302 20 C 5.215635 3.514260 3.595240 5.044303 12.108645 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754643 5.852603 4.859780 1.339154 8.902269 23 C 8.480510 7.990602 6.830281 2.306854 7.773968 24 C 8.884561 8.037237 7.014759 1.343506 6.862568 25 C 10.305958 9.343187 8.376689 2.437962 5.390933 26 C 11.301919 10.508391 9.462051 3.719417 4.831976 27 C 12.620202 11.729116 10.728530 4.859946 3.508643 28 C 13.029852 11.914606 11.030859 5.061413 2.592649 29 C 12.182523 10.905696 10.120760 4.213869 3.512525 30 C 10.813797 9.585580 8.770749 2.828774 4.834504 31 C 14.433380 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452480 33 H 2.149057 3.235289 2.135708 6.595173 14.025318 34 H 4.273053 4.199362 3.669168 5.785435 13.146952 35 H 6.747838 5.627423 6.073651 7.770598 14.310382 36 H 6.292398 4.772207 4.192589 2.556567 9.723060 37 H 9.198245 8.888474 7.676601 3.343991 7.714994 38 H 11.147114 10.566938 9.434982 4.079183 5.631210 39 H 13.417754 12.633815 11.585506 5.824471 3.488062 40 H 12.681065 11.251197 10.572456 4.851356 3.494584 41 H 10.218705 8.839077 8.129419 2.461590 5.654825 42 H 4.204201 2.490411 2.050041 4.793420 11.998970 43 H 3.981910 3.228107 2.077921 4.571241 11.838332 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975855 4.737649 3.845886 2.404916 18 C 5.262223 5.745080 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846978 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580594 2.571670 3.621121 23 C 8.841167 7.195528 5.650437 4.743410 5.855088 24 C 9.039272 7.619397 5.695111 4.798117 5.768094 25 C 10.400923 9.043795 7.012341 6.164793 7.039776 26 C 11.509346 10.012559 8.131272 7.303396 8.254864 27 C 12.774088 11.334864 9.365831 8.561145 9.447985 28 C 13.040302 11.776567 9.626635 8.842445 9.595784 29 C 12.078878 10.971222 8.707091 7.933532 8.578062 30 C 10.736703 9.601399 7.367141 6.560582 7.248409 31 C 14.413015 13.184204 10.998360 10.236347 10.948525 32 H 1.081507 3.131059 4.451974 5.289729 4.948037 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067667 6.713542 6.204265 5.459752 3.890423 36 H 5.968351 5.267083 2.909331 2.193814 2.672325 37 H 9.666932 7.913516 6.563190 5.689704 6.816545 38 H 11.481266 9.846251 8.173405 7.352789 8.398460 39 H 13.641687 12.119741 10.246290 9.451094 10.383336 40 H 12.469297 11.511975 9.159510 8.424868 8.945168 41 H 10.031196 9.057593 6.731281 5.943820 6.505293 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990837 4.258808 2.993474 22 C 4.496932 5.669810 6.089223 5.470138 4.288868 23 C 6.443193 7.632943 8.229565 7.774561 6.664532 24 C 6.548694 7.633814 7.999294 7.380101 6.304285 25 C 7.851823 8.847352 9.090764 8.413264 7.412853 26 C 8.979915 10.010950 10.346716 9.736222 8.728459 27 C 10.203115 11.171045 11.414703 10.762302 9.809447 28 C 10.436164 11.302930 11.375521 10.633691 9.759848 29 C 9.488972 10.292177 10.250902 9.440879 8.607175 30 C 8.163718 9.024846 9.053230 8.259838 7.358775 31 C 11.795121 12.613648 12.624024 11.864166 11.041695 32 H 5.005561 5.248925 5.513555 5.407299 5.112090 33 H 4.298771 5.443532 6.359317 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861631 3.898282 2.685515 37 H 7.298827 8.492486 9.167841 8.784358 7.692204 38 H 9.029303 10.128598 10.602710 10.077410 9.028764 39 H 11.088535 12.080377 12.383988 11.772540 10.809207 40 H 9.900594 10.605979 10.423778 9.553107 8.808430 41 H 7.490962 8.284569 8.200076 7.335847 6.471752 42 H 4.057577 5.019979 5.112656 4.179073 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736673 3.022747 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421199 6.335052 5.220265 4.269945 2.798287 29 C 6.471814 5.546467 4.968244 3.758878 2.422719 30 C 5.106328 4.161621 3.791412 2.479557 1.402105 31 C 8.800374 7.748970 6.625304 5.700065 4.228426 32 H 6.612668 7.826214 9.879502 10.032858 11.374715 33 H 4.664094 5.294520 6.644903 7.241352 8.686904 34 H 3.877925 4.602575 6.254230 6.589415 7.958682 35 H 6.017405 7.071572 9.156902 8.892213 9.919488 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233822 2.940845 38 H 6.219147 4.854647 2.718950 2.747662 2.166344 39 H 8.166646 6.883727 5.063788 4.656661 3.406818 40 H 6.950097 6.186250 5.913345 4.627141 3.406991 41 H 4.470019 3.766178 4.061769 2.666666 2.147617 42 H 2.704528 3.907150 6.125393 5.930429 7.121785 43 H 2.774475 3.498902 5.240918 5.406955 6.719442 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514773 13.762906 13.980270 12.975100 11.647442 33 H 9.542516 10.893586 11.451539 10.755941 9.386312 34 H 8.972998 10.252538 10.626297 9.791790 8.445578 35 H 11.171586 12.191715 12.097100 10.955524 9.814581 36 H 6.257554 7.326544 7.312981 6.216659 4.919300 37 H 2.892375 4.226071 5.273717 5.306893 4.315680 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148699 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324846 9.473215 9.583812 8.563352 7.278420 43 H 7.728766 8.978022 9.337699 8.526214 7.202066 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870289 4.163016 0.000000 34 H 12.012839 5.207628 3.827117 0.000000 35 H 13.300741 6.174462 7.348740 4.269267 0.000000 36 H 8.629069 6.802467 5.446031 4.514025 5.833236 37 H 6.606348 10.720659 7.257666 7.001220 10.079057 38 H 4.580096 12.516849 9.272408 8.892872 11.458235 39 H 2.671814 14.649738 11.612875 11.070330 13.162592 40 H 2.675402 13.315056 11.383895 10.304198 11.068605 41 H 4.599145 10.896258 8.953770 7.886443 8.948002 42 H 10.905727 4.580045 3.836974 4.518339 6.150423 43 H 10.711541 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615599 2.223470 0.000000 39 H 8.329291 4.671251 2.453896 0.000000 40 H 6.537298 6.331604 4.959601 4.303347 0.000000 41 H 4.105434 4.795779 4.299968 4.959029 2.482000 42 H 2.687251 7.101648 8.496494 10.406125 8.900111 43 H 3.322580 6.073730 7.688757 9.800053 9.057612 41 42 43 41 H 0.000000 42 H 6.537969 0.000000 43 H 6.687930 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349716581 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1969 27. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1738 545. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000368 -0.000000020 -0.000000040 2 9 -0.000000777 -0.000000183 0.000000362 3 9 -0.000000559 0.000000170 -0.000000021 4 8 -0.000000071 0.000000127 -0.000000132 5 1 -0.000000089 -0.000000026 0.000000031 6 7 -0.000000612 0.000000449 -0.000000478 7 7 -0.000000684 0.000000395 -0.000000362 8 7 -0.000000478 0.000000387 -0.000000393 9 7 0.000000239 -0.000000051 0.000000036 10 7 0.000001131 -0.000000428 0.000000343 11 6 -0.000000778 0.000000398 -0.000000425 12 6 -0.000000368 0.000000384 -0.000000429 13 6 -0.000000306 0.000000306 -0.000000351 14 6 -0.000000188 0.000000092 -0.000000134 15 6 -0.000000486 -0.000000001 0.000000030 16 6 -0.000000488 -0.000000051 0.000000170 17 6 -0.000000700 -0.000000066 0.000000259 18 6 -0.000000899 -0.000000113 0.000000312 19 6 -0.000000882 -0.000000003 0.000000116 20 6 -0.000000645 -0.000000017 0.000000019 21 6 -0.000000102 0.000000105 -0.000000049 22 6 0.000000137 -0.000000038 0.000000021 23 6 0.000000587 -0.000000100 0.000000026 24 6 0.000000532 -0.000000128 0.000000038 25 6 0.000000620 -0.000000191 0.000000126 26 6 0.000000887 -0.000000221 0.000000146 27 6 0.000001006 -0.000000327 0.000000165 28 6 0.000000884 -0.000000300 0.000000259 29 6 0.000000662 -0.000000250 0.000000215 30 6 0.000000511 -0.000000183 0.000000171 31 6 0.000001021 -0.000000353 0.000000343 32 1 -0.000000969 0.000000478 -0.000000449 33 1 -0.000000210 0.000000349 -0.000000431 34 1 -0.000000393 -0.000000043 0.000000114 35 1 -0.000001013 -0.000000189 0.000000415 36 1 -0.000000193 0.000000048 -0.000000031 37 1 0.000000777 -0.000000108 0.000000022 38 1 0.000000979 -0.000000195 0.000000095 39 1 0.000001207 -0.000000314 0.000000202 40 1 0.000000545 -0.000000271 0.000000279 41 1 0.000000325 -0.000000170 0.000000176 42 1 -0.000000399 0.000000311 -0.000000343 43 1 -0.000000128 0.000000341 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001207 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000018 Search for a local minimum. Step number 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= -4.64D-11 DEPred=-4.85D-12 R= 9.57D+00 Trust test= 9.57D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00086 0.00353 0.00466 0.00483 0.00903 Eigenvalues --- 0.01241 0.01508 0.01532 0.01713 0.01786 Eigenvalues --- 0.01818 0.01861 0.01965 0.02018 0.02061 Eigenvalues --- 0.02063 0.02068 0.02127 0.02133 0.02166 Eigenvalues --- 0.02169 0.02175 0.02201 0.02208 0.02232 Eigenvalues --- 0.02288 0.02321 0.02414 0.02482 0.02503 Eigenvalues --- 0.02572 0.03794 0.04643 0.04926 0.05101 Eigenvalues --- 0.05518 0.06152 0.06404 0.07258 0.07458 Eigenvalues --- 0.07893 0.08212 0.09477 0.12599 0.12892 Eigenvalues --- 0.15558 0.15589 0.15808 0.15963 0.15971 Eigenvalues --- 0.15990 0.16004 0.16007 0.16016 0.16113 Eigenvalues --- 0.16210 0.16666 0.19031 0.20533 0.22040 Eigenvalues --- 0.22602 0.22931 0.23241 0.23494 0.23703 Eigenvalues --- 0.23894 0.24376 0.24497 0.24779 0.24907 Eigenvalues --- 0.25071 0.25156 0.25284 0.25827 0.25909 Eigenvalues --- 0.27101 0.28243 0.32000 0.33309 0.34077 Eigenvalues --- 0.34374 0.34616 0.34958 0.35205 0.35312 Eigenvalues --- 0.35356 0.35373 0.35456 0.35535 0.35649 Eigenvalues --- 0.35832 0.35921 0.36288 0.36575 0.39468 Eigenvalues --- 0.39997 0.40495 0.40985 0.41750 0.42365 Eigenvalues --- 0.43230 0.43653 0.44582 0.45330 0.45542 Eigenvalues --- 0.46206 0.46501 0.46630 0.46943 0.48902 Eigenvalues --- 0.49190 0.50998 0.51525 0.52097 0.52154 Eigenvalues --- 0.53332 0.53778 0.54313 0.55504 0.56556 Eigenvalues --- 0.59919 0.65735 1.26318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-7.06036274D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.58331376D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10156 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06303 -0.00000 0.00000 -0.00006 -0.00006 -3.06310 D80 0.07795 -0.00000 0.00000 -0.00006 -0.00006 0.07789 D81 0.09105 -0.00000 0.00000 -0.00007 -0.00007 0.09098 D82 -3.05115 -0.00000 0.00000 -0.00007 -0.00007 -3.05122 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13939 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00001 0.00001 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.457337D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184807 5.343186 7.723526 2 9 0 -0.332774 7.422819 1.451167 3 9 0 2.956442 10.172032 4.812074 4 8 0 2.719902 5.928275 5.038335 5 1 0 1.770036 5.751494 5.008543 6 7 0 5.165568 6.084210 1.616187 7 7 0 4.921299 8.146252 2.518976 8 7 0 4.750162 7.190535 3.460048 9 7 0 1.883258 7.714275 8.752761 10 7 0 -0.100700 9.169689 15.948712 11 6 0 5.167456 7.431762 1.436022 12 6 0 4.895176 5.971186 2.902124 13 6 0 4.418461 7.541090 4.817351 14 6 0 2.919769 7.320822 5.137693 15 6 0 2.017156 8.107171 4.122115 16 6 0 1.204391 7.406608 3.225046 17 6 0 0.443660 8.112362 2.303405 18 6 0 0.410578 9.510684 2.296936 19 6 0 1.250613 10.169602 3.163456 20 6 0 2.056170 9.500032 4.038299 21 6 0 2.568446 7.838159 6.474821 22 6 0 2.205178 7.114602 7.599464 23 6 0 1.744230 5.491289 9.353242 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264326 7.310650 11.076049 26 6 0 1.086558 6.428554 12.150741 27 6 0 0.735304 6.902409 13.404875 28 6 0 0.556610 8.278249 13.604548 29 6 0 0.734930 9.169369 12.537033 30 6 0 1.085724 8.685217 11.287155 31 6 0 0.194130 8.770671 14.897386 32 1 0 5.361687 7.901461 0.481393 33 1 0 4.795021 5.055307 3.466188 34 1 0 1.195826 6.324215 3.179037 35 1 0 -0.316397 10.018537 1.665164 36 1 0 2.580947 8.914993 6.606243 37 1 0 1.577291 4.609405 9.956271 38 1 0 1.227677 5.360872 12.019483 39 1 0 0.600322 6.214916 14.232769 40 1 0 0.596850 10.233731 12.693968 41 1 0 1.225689 9.366195 10.455160 42 1 0 4.677842 8.588598 4.957665 43 1 0 5.001614 6.923061 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457585 4.581192 0.966635 0.000000 6 N 6.836200 5.661348 5.639523 4.209120 4.811280 7 N 6.514054 5.410069 3.636309 4.014067 4.675817 8 N 5.307635 5.470448 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766687 4.205559 4.229007 10 N 9.355178 14.604254 11.592046 11.725992 11.613398 11 C 7.265746 5.500258 4.878052 4.607348 5.208519 12 C 5.566543 5.616402 5.005368 3.049108 3.775151 13 C 4.273856 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529039 16 C 5.045319 2.347293 3.638119 2.787518 2.498043 17 C 6.330690 1.343365 4.104842 4.175087 3.827629 18 C 7.068508 2.372146 3.639330 5.067731 4.830368 19 C 6.705315 3.603313 2.372298 4.864446 4.815997 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959778 23 C 1.694703 8.395686 6.633327 4.445370 4.352561 24 C 2.561587 8.533874 6.094021 4.903810 4.849485 25 C 3.994698 9.757135 7.091414 6.362677 6.285010 26 C 4.688753 10.839002 8.447848 7.314671 7.206702 27 C 6.067121 12.012608 9.458336 8.653702 8.537779 28 C 6.771413 12.215869 9.308771 9.142331 9.041471 29 C 6.317568 11.273281 8.100336 8.406858 8.332555 30 C 5.007655 10.017608 6.901948 7.022751 6.963906 31 C 8.196018 13.523873 10.550247 10.566912 10.458878 32 H 8.311788 5.796244 5.449357 5.624785 6.165825 33 H 5.002101 5.996641 5.601130 2.745877 3.466132 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106649 2.222653 3.376111 3.635650 37 H 2.427481 9.159719 7.701146 5.218341 5.081489 38 H 4.401324 10.880071 8.836438 7.161362 7.042728 39 H 6.755793 12.872414 10.486160 9.439936 9.309636 40 H 7.151527 11.626092 8.227743 9.036206 8.973995 41 H 4.956443 9.342238 5.957290 6.587409 6.559574 42 H 4.939423 6.225820 2.343433 3.304142 4.062891 43 H 3.918036 6.718728 3.901164 2.532558 3.473099 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578030 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807347 14.331876 13 C 3.595569 2.429320 1.440551 4.684517 12.123628 14 C 4.355895 3.397813 2.486324 3.781253 11.376277 15 C 4.503836 3.317472 2.957681 4.649213 12.061620 16 C 4.475275 3.854998 3.560114 5.577737 12.911367 17 C 5.184793 4.482953 4.553411 6.620053 13.697032 18 C 5.900345 4.717793 5.056472 6.861017 13.665602 19 C 5.866118 4.240664 4.605394 6.137524 12.895295 20 C 5.215632 3.514260 3.595240 5.044301 12.108640 21 C 5.781669 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480514 7.990606 6.830286 2.306854 7.773971 24 C 8.884564 8.037240 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390934 26 C 11.301934 10.508407 9.462070 3.719419 4.831976 27 C 12.620215 11.729129 10.728545 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182513 10.905682 10.120748 4.213866 3.512525 30 C 10.813787 9.585566 8.770735 2.828771 4.834504 31 C 14.433382 13.265031 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452478 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273049 4.199362 3.669167 5.785433 13.146951 35 H 6.747834 5.627424 6.073650 7.770594 14.310374 36 H 6.292396 4.772207 4.192588 2.556566 9.723057 37 H 9.198249 8.888477 7.676605 3.343991 7.714998 38 H 11.147141 10.566968 9.435015 4.079187 5.631210 39 H 13.417775 12.633837 11.585531 5.824473 3.488062 40 H 12.681047 11.251173 10.572433 4.851353 3.494584 41 H 10.218684 8.839050 8.129391 2.461584 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998969 43 H 3.981911 3.228107 2.077921 4.571245 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786002 2.563214 1.569858 0.000000 16 C 4.348233 3.973237 3.589397 2.570623 1.398610 17 C 4.850755 4.975851 4.737649 3.845886 2.404916 18 C 5.262222 5.745077 5.127857 4.377378 2.807529 19 C 5.081483 5.565774 4.436182 3.846979 2.400049 20 C 4.552987 4.669433 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845708 5.532495 3.580596 2.571670 3.621120 23 C 8.841171 7.195533 5.650443 4.743410 5.855085 24 C 9.039275 7.619400 5.695115 4.798117 5.768092 25 C 10.400925 9.043799 7.012344 6.164793 7.039773 26 C 11.509360 10.012576 8.131293 7.303400 8.254854 27 C 12.774100 11.334879 9.365848 8.561148 9.447975 28 C 13.040302 11.776569 9.626636 8.842444 9.595781 29 C 12.078867 10.971212 8.707076 7.933529 8.578066 30 C 10.736691 9.601388 7.367125 6.560578 7.248414 31 C 14.413015 13.184205 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382758 4.178594 34 H 4.476450 3.726459 3.814477 2.793124 2.177823 35 H 6.067665 6.713539 6.204265 5.459752 3.890423 36 H 5.968349 5.267082 2.909330 2.193814 2.672327 37 H 9.666936 7.913521 6.563195 5.689704 6.816541 38 H 11.481294 9.846282 8.173442 7.352796 8.398444 39 H 13.641707 12.119765 10.246317 9.451098 10.383322 40 H 12.469276 11.511956 9.159483 8.424862 8.945178 41 H 10.031172 9.057570 6.731247 5.943813 6.505307 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773776 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990837 4.258808 2.993474 22 C 4.496930 5.669807 6.089221 5.470136 4.288867 23 C 6.443187 7.632936 8.229558 7.774556 6.664529 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851818 8.847345 9.090757 8.413259 7.412850 26 C 8.979894 10.010922 10.346688 9.736203 8.728450 27 C 10.203096 11.171019 11.414677 10.762284 9.809438 28 C 10.436160 11.302925 11.375514 10.633685 9.759844 29 C 9.488984 10.292193 10.250916 9.440886 8.607177 30 C 8.163732 9.024864 9.053246 8.259847 7.358778 31 C 11.795118 12.613643 12.624018 11.864159 11.041691 32 H 5.005560 5.248923 5.513554 5.407297 5.112089 33 H 4.298766 5.443527 6.359314 6.229807 5.252066 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950016 4.870998 4.861633 3.898284 2.685516 37 H 7.298821 8.492479 9.167834 8.784353 7.692201 38 H 9.029269 10.128551 10.602666 10.077382 9.028751 39 H 11.088507 12.080338 12.383949 11.772514 10.809195 40 H 9.900617 10.606011 10.423809 9.553124 8.808436 41 H 7.490993 8.284610 8.200116 7.335872 6.471763 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033163 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422799 28 C 7.421198 6.335052 5.220267 4.269945 2.798288 29 C 6.471809 5.546465 4.968247 3.758878 2.422719 30 C 5.106323 4.161619 3.791415 2.479558 1.402105 31 C 8.800373 7.748970 6.625307 5.700066 4.228427 32 H 6.612668 7.826215 9.879505 10.032861 11.374716 33 H 4.664094 5.294522 6.644909 7.241357 8.686908 34 H 3.877926 4.602574 6.254225 6.589411 7.958678 35 H 6.017405 7.071569 9.156893 8.892206 9.919480 36 H 1.084896 2.090239 4.468540 3.875942 4.928141 37 H 4.850540 3.496397 1.081311 2.233823 2.940847 38 H 6.219155 4.854652 2.718947 2.747663 2.166344 39 H 8.166651 6.883729 5.063787 4.656661 3.406818 40 H 6.950090 6.186247 5.913349 4.627141 3.406991 41 H 4.470010 3.766174 4.061773 2.666666 2.147617 42 H 2.704528 3.907152 6.125398 5.930433 7.121788 43 H 2.774476 3.498905 5.240927 5.406962 6.719449 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454118 3.719678 32 H 12.514786 13.762917 13.980269 12.975088 11.647430 33 H 9.542535 10.893603 11.451543 10.755932 9.386302 34 H 8.972977 10.252519 10.626295 9.791804 8.445593 35 H 11.171552 12.191683 12.097092 10.955542 9.814601 36 H 6.257558 7.326547 7.312979 6.216651 4.919292 37 H 2.892373 4.226071 5.273721 5.306899 4.315685 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324870 9.473235 9.583812 8.563332 7.278399 43 H 7.728798 8.978050 9.337703 8.526195 7.202044 31 32 33 34 35 31 C 0.000000 32 H 15.338840 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012837 5.207627 3.827112 0.000000 35 H 13.300733 6.174460 7.348736 4.269267 0.000000 36 H 8.629066 6.802466 5.446030 4.514027 5.833238 37 H 6.606352 10.720662 7.257672 7.001214 10.079049 38 H 4.580096 12.516874 9.272441 8.892836 11.458182 39 H 2.671814 14.649756 11.612900 11.070301 13.162545 40 H 2.675403 13.315035 11.383877 10.304224 11.068643 41 H 4.599145 10.896235 8.953748 7.886476 8.948050 42 H 10.905727 4.580045 3.836975 4.518338 6.150423 43 H 10.711544 5.130924 2.772921 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615609 2.223460 0.000000 39 H 8.329297 4.671249 2.453895 0.000000 40 H 6.537286 6.331611 4.959600 4.303347 0.000000 41 H 4.105419 4.795786 4.299968 4.959029 2.482000 42 H 2.687250 7.101652 8.496536 10.406156 8.900076 43 H 3.322580 6.073738 7.688813 9.800094 9.057576 41 42 43 41 H 0.000000 42 H 6.537925 0.000000 43 H 6.687884 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350963838 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000057 -0.000033 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2168 1863. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3461 2660. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000379 -0.000000037 -0.000000051 2 9 -0.000000753 -0.000000165 0.000000370 3 9 -0.000000596 0.000000098 -0.000000099 4 8 -0.000000173 0.000000009 -0.000000091 5 1 0.000000035 0.000000019 0.000000029 6 7 -0.000000573 0.000000400 -0.000000411 7 7 -0.000000748 0.000000387 -0.000000443 8 7 -0.000000423 0.000000317 -0.000000324 9 7 0.000000269 -0.000000113 0.000000023 10 7 0.000001121 -0.000000413 0.000000389 11 6 -0.000000749 0.000000511 -0.000000458 12 6 -0.000000443 0.000000359 -0.000000475 13 6 -0.000000281 0.000000266 -0.000000303 14 6 -0.000000194 0.000000181 -0.000000099 15 6 -0.000000431 0.000000098 0.000000073 16 6 -0.000000563 -0.000000026 0.000000079 17 6 -0.000000781 -0.000000224 0.000000217 18 6 -0.000000874 -0.000000113 0.000000252 19 6 -0.000000727 0.000000013 0.000000276 20 6 -0.000000690 0.000000064 0.000000062 21 6 -0.000000102 -0.000000008 -0.000000064 22 6 0.000000151 0.000000078 -0.000000036 23 6 0.000000590 -0.000000059 0.000000037 24 6 0.000000447 -0.000000113 0.000000080 25 6 0.000000649 -0.000000180 0.000000134 26 6 0.000000897 -0.000000221 0.000000104 27 6 0.000001036 -0.000000265 0.000000236 28 6 0.000000894 -0.000000308 0.000000241 29 6 0.000000609 -0.000000258 0.000000224 30 6 0.000000510 -0.000000217 0.000000189 31 6 0.000001033 -0.000000387 0.000000257 32 1 -0.000000964 0.000000480 -0.000000458 33 1 -0.000000217 0.000000388 -0.000000424 34 1 -0.000000399 -0.000000025 0.000000125 35 1 -0.000001064 -0.000000176 0.000000392 36 1 -0.000000180 0.000000053 -0.000000055 37 1 0.000000780 -0.000000123 0.000000027 38 1 0.000001002 -0.000000188 0.000000102 39 1 0.000001224 -0.000000303 0.000000196 40 1 0.000000532 -0.000000303 0.000000273 41 1 0.000000295 -0.000000178 0.000000170 42 1 -0.000000384 0.000000318 -0.000000345 43 1 -0.000000146 0.000000362 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001224 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000028 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= 2.14D-11 DEPred=-8.46D-12 R=-2.53D+00 Trust test=-2.53D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00352 0.00467 0.00497 0.00896 Eigenvalues --- 0.01236 0.01509 0.01532 0.01713 0.01786 Eigenvalues --- 0.01818 0.01869 0.01955 0.02018 0.02060 Eigenvalues --- 0.02063 0.02076 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02178 0.02201 0.02207 0.02257 Eigenvalues --- 0.02287 0.02320 0.02414 0.02482 0.02503 Eigenvalues --- 0.02572 0.03804 0.04641 0.04925 0.05126 Eigenvalues --- 0.05518 0.06140 0.06404 0.07264 0.07460 Eigenvalues --- 0.07897 0.08211 0.09474 0.12601 0.12926 Eigenvalues --- 0.15543 0.15624 0.15798 0.15966 0.15970 Eigenvalues --- 0.15991 0.16004 0.16007 0.16016 0.16111 Eigenvalues --- 0.16216 0.16739 0.19035 0.20476 0.22038 Eigenvalues --- 0.22609 0.22925 0.23231 0.23510 0.23704 Eigenvalues --- 0.23892 0.24379 0.24503 0.24779 0.24908 Eigenvalues --- 0.25071 0.25162 0.25292 0.25834 0.25938 Eigenvalues --- 0.27078 0.28234 0.32003 0.33308 0.34041 Eigenvalues --- 0.34365 0.34617 0.34958 0.35203 0.35314 Eigenvalues --- 0.35357 0.35376 0.35456 0.35536 0.35650 Eigenvalues --- 0.35832 0.35922 0.36270 0.36580 0.39460 Eigenvalues --- 0.40013 0.40548 0.40985 0.41754 0.42365 Eigenvalues --- 0.43265 0.43683 0.44563 0.45330 0.45548 Eigenvalues --- 0.46208 0.46517 0.46625 0.46986 0.48902 Eigenvalues --- 0.49150 0.51002 0.51488 0.52068 0.52146 Eigenvalues --- 0.53441 0.53796 0.54322 0.55492 0.56546 Eigenvalues --- 0.59905 0.65669 1.26327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.43293939D-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: 0.43489 0.56511 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 -0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 -0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 -0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 -0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 -0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 -0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 0.00000 2.53063 R14 2.53886 0.00000 -0.00000 0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 -0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 -0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 -0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 -0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 -0.00000 0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 -0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 -0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 -0.00000 0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 -0.00000 0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 0.00000 2.05016 R33 2.64118 -0.00000 -0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 0.00000 2.04338 R35 2.78146 -0.00000 -0.00000 0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 -0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 -0.00000 0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 0.00000 2.05023 R40 2.64881 -0.00000 -0.00000 0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 -0.00000 -0.00000 0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 0.00000 2.04888 A1 1.55379 0.00000 -0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 -0.00000 0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 -0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 -0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 -0.00000 0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 -0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12041 0.00000 0.00000 -0.00000 0.00000 2.12041 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 -0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 -0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 -0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 -0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 -0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 -0.00000 0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 -0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 -0.00000 0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 -0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 0.00000 2.08259 A31 2.13207 -0.00000 -0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 -0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 0.00000 2.15320 A39 2.12876 -0.00000 -0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 -0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 -0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 -0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 0.00000 1.96466 A47 2.19018 -0.00000 -0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 -0.00000 0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 0.00000 2.10036 A51 2.23671 -0.00000 -0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 -0.00000 0.00000 2.00008 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 -0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 -0.00000 0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 -0.00000 0.00000 -0.00000 2.10690 A59 2.10605 0.00000 -0.00000 0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 0.00000 2.07021 A61 2.09072 -0.00000 -0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 -0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 0.00000 2.09349 A65 2.09330 -0.00000 -0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 -0.00000 0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 -0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 -0.00000 0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 0.00000 2.10070 A73 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 -0.00000 0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 -0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 -0.00000 0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 -0.00000 0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 -0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 -0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 -0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 -0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 -0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 -0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 -0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 -0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 -0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 -0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 -0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 0.00000 -0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 -0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 -0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 -0.00000 0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 -0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 -0.00000 0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 -0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 -0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 -0.00000 0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 -0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 -0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 -0.00000 0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10804 0.00000 0.00000 -0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 -0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 -0.00000 0.00000 -1.94749 D48 1.20700 0.00000 0.00000 -0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 -0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 -0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 -0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 -0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 -0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 -0.00000 0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 -0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10156 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 -0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 -0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 -0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 -0.00000 0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 -0.00000 0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 -0.00000 0.00000 0.00814 D76 3.13783 -0.00000 -0.00000 0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 -0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 -0.00000 0.00000 0.00676 D79 -3.06310 0.00000 0.00004 0.00000 0.00004 -3.06306 D80 0.07789 0.00000 0.00004 0.00000 0.00004 0.07793 D81 0.09098 0.00000 0.00004 0.00000 0.00004 0.09102 D82 -3.05122 0.00000 0.00004 0.00000 0.00004 -3.05118 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 -0.00000 0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D90 3.13939 0.00000 -0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 -0.00000 0.00000 -3.14035 D93 3.13322 0.00000 -0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 -0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 -0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 -0.00000 0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 -0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.004180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184799 5.343186 7.723524 2 9 0 -0.332774 7.422840 1.451165 3 9 0 2.956456 10.172031 4.812075 4 8 0 2.719893 5.928275 5.038333 5 1 0 1.770026 5.751499 5.008541 6 7 0 5.165564 6.084199 1.616189 7 7 0 4.921302 8.146242 2.518978 8 7 0 4.750161 7.190525 3.460049 9 7 0 1.883257 7.714276 8.752760 10 7 0 -0.100702 9.169686 15.948713 11 6 0 5.167458 7.431751 1.436023 12 6 0 4.895171 5.971176 2.902125 13 6 0 4.418460 7.541081 4.817352 14 6 0 2.919767 7.320821 5.137692 15 6 0 2.017159 8.107176 4.122115 16 6 0 1.204389 7.406618 3.225045 17 6 0 0.443664 8.112377 2.303404 18 6 0 0.410590 9.510699 2.296936 19 6 0 1.250628 10.169612 3.163457 20 6 0 2.056180 9.500037 4.038300 21 6 0 2.568445 7.838159 6.474820 22 6 0 2.205174 7.114602 7.599463 23 6 0 1.744223 5.491290 9.353241 24 6 0 1.633763 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086598 6.428557 12.150750 27 6 0 0.735345 6.902411 13.404884 28 6 0 0.556609 8.278247 13.604548 29 6 0 0.734889 9.169364 12.537023 30 6 0 1.085683 8.685214 11.287146 31 6 0 0.194129 8.770669 14.897386 32 1 0 5.361692 7.901449 0.481395 33 1 0 4.795012 5.055297 3.466189 34 1 0 1.195819 6.324225 3.179035 35 1 0 -0.316382 10.018557 1.665165 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577280 4.609406 9.956269 38 1 0 1.227753 5.360879 12.019499 39 1 0 0.600395 6.214922 14.232786 40 1 0 0.596776 10.233724 12.693952 41 1 0 1.225617 9.366189 10.455143 42 1 0 4.677846 8.588588 4.957667 43 1 0 5.001609 6.923049 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071466 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836199 5.661353 5.639523 4.209120 4.811281 7 N 6.514052 5.410069 3.636308 4.014066 4.675816 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636035 4.766688 4.205559 4.229006 10 N 9.355177 14.604254 11.592049 11.725992 11.613397 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566541 5.616407 5.005368 3.049108 3.775153 13 C 4.273853 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045321 2.347293 3.638119 2.787519 2.498044 17 C 6.330693 1.343365 4.104842 4.175088 3.827630 18 C 7.068511 2.372146 3.639330 5.067731 4.830369 19 C 6.705317 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959778 23 C 1.694703 8.395690 6.633327 4.445370 4.352561 24 C 2.561587 8.533876 6.094022 4.903810 4.849485 25 C 3.994698 9.757136 7.091415 6.362677 6.285009 26 C 4.688753 10.839020 8.447846 7.314671 7.206707 27 C 6.067120 12.012624 9.458335 8.653702 8.537783 28 C 6.771413 12.215869 9.308773 9.142331 9.041470 29 C 6.317567 11.273266 8.100341 8.406858 8.332548 30 C 5.007654 10.017591 6.901953 7.022750 6.963899 31 C 8.196017 13.523873 10.550250 10.566912 10.458877 32 H 8.311786 5.796245 5.449357 5.624784 6.165825 33 H 5.002099 5.996646 5.601130 2.745878 3.466134 34 H 4.753199 2.555207 4.535667 2.436507 2.001206 35 H 8.051007 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159723 7.701147 5.218341 5.081490 38 H 4.401324 10.880102 8.836434 7.161362 7.042739 39 H 6.755793 12.872440 10.486158 9.439936 9.309645 40 H 7.151526 11.626066 8.227750 9.036206 8.973985 41 H 4.956442 9.342206 5.957298 6.587408 6.559561 42 H 4.939421 6.225821 2.343432 3.304142 4.062891 43 H 3.918032 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061620 16 C 4.475279 3.854998 3.560115 5.577737 12.911367 17 C 5.184797 4.482952 4.553412 6.620053 13.697032 18 C 5.900348 4.717793 5.056473 6.861017 13.665603 19 C 5.866121 4.240664 4.605395 6.137524 12.895297 20 C 5.215634 3.514260 3.595240 5.044302 12.108642 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480512 7.990604 6.830284 2.306854 7.773969 24 C 8.884563 8.037238 7.014761 1.343506 6.862568 25 C 10.305960 9.343188 8.376690 2.437962 5.390933 26 C 11.301926 10.508398 9.462060 3.719418 4.831976 27 C 12.620208 11.729122 10.728537 4.859947 3.508643 28 C 13.029853 11.914606 11.030861 5.061413 2.592649 29 C 12.182519 10.905690 10.120755 4.213868 3.512525 30 C 10.813793 9.585574 8.770744 2.828773 4.834504 31 C 14.433382 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273053 4.199362 3.669168 5.785433 13.146950 35 H 6.747838 5.627423 6.073651 7.770594 14.310375 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198247 8.888476 7.676603 3.343991 7.714996 38 H 11.147126 10.566951 9.434997 4.079185 5.631210 39 H 13.417763 12.633825 11.585518 5.824472 3.488062 40 H 12.681058 11.251187 10.572447 4.851355 3.494584 41 H 10.218696 8.839065 8.129408 2.461588 5.654825 42 H 4.204201 2.490411 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589397 2.570623 1.398610 17 C 4.850756 4.975855 4.737649 3.845886 2.404916 18 C 5.262223 5.745080 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621120 23 C 8.841169 7.195531 5.650440 4.743410 5.855086 24 C 9.039274 7.619399 5.695113 4.798117 5.768092 25 C 10.400924 9.043798 7.012343 6.164793 7.039774 26 C 11.509352 10.012567 8.131282 7.303398 8.254859 27 C 12.774093 11.334871 9.365839 8.561146 9.447980 28 C 13.040302 11.776569 9.626636 8.842445 9.595781 29 C 12.078874 10.971218 8.707085 7.933531 8.578062 30 C 10.736698 9.601395 7.367135 6.560580 7.248410 31 C 14.413015 13.184205 10.998361 10.236347 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067667 6.713542 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689704 6.816543 38 H 11.481279 9.846265 8.173421 7.352792 8.398452 39 H 13.641696 12.119752 10.246302 9.451096 10.383329 40 H 12.469288 11.511967 9.159499 8.424865 8.945171 41 H 10.031186 9.057584 6.731267 5.943817 6.505298 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669807 6.089221 5.470137 4.288867 23 C 6.443189 7.632939 8.229561 7.774558 6.664530 24 C 6.548691 7.633810 7.999290 7.380098 6.304284 25 C 7.851819 8.847347 9.090759 8.413261 7.412851 26 C 8.979905 10.010936 10.346702 9.736212 8.728455 27 C 10.203105 11.171032 11.414690 10.762293 9.809442 28 C 10.436160 11.302925 11.375516 10.633687 9.759846 29 C 9.488975 10.292181 10.250906 9.440880 8.607175 30 C 8.163723 9.024852 9.053235 8.259840 7.358775 31 C 11.795118 12.613643 12.624019 11.864161 11.041692 32 H 5.005560 5.248924 5.513555 5.407298 5.112090 33 H 4.298771 5.443532 6.359317 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298823 8.492481 9.167837 8.784355 7.692202 38 H 9.029287 10.128576 10.602689 10.077397 9.028758 39 H 11.088521 12.080358 12.383969 11.772528 10.809201 40 H 9.900602 10.605991 10.423789 9.553113 8.808432 41 H 7.490973 8.284584 8.200091 7.335857 6.471756 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161620 3.791413 2.479557 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644907 7.241355 8.686906 34 H 3.877925 4.602574 6.254226 6.589412 7.958678 35 H 6.017404 7.071570 9.156896 8.892208 9.919482 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940845 38 H 6.219151 4.854649 2.718949 2.747663 2.166344 39 H 8.166648 6.883728 5.063787 4.656661 3.406818 40 H 6.950094 6.186249 5.913347 4.627141 3.406991 41 H 4.470015 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125396 5.930432 7.121787 43 H 2.774476 3.498904 5.240923 5.406959 6.719446 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514779 13.762911 13.980270 12.975095 11.647437 33 H 9.542525 10.893594 11.451541 10.755938 9.386308 34 H 8.972987 10.252528 10.626294 9.791794 8.445583 35 H 11.171569 12.191698 12.097093 10.955529 9.814587 36 H 6.257556 7.326545 7.312980 6.216656 4.919296 37 H 2.892374 4.226071 5.273718 5.306895 4.315682 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324857 9.473225 9.583813 8.563344 7.278412 43 H 7.728781 8.978035 9.337702 8.526207 7.202057 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012836 5.207628 3.827117 0.000000 35 H 13.300734 6.174462 7.348740 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257669 7.001216 10.079052 38 H 4.580096 12.516861 9.272424 8.892855 11.458210 39 H 2.671814 14.649746 11.612887 11.070315 13.162569 40 H 2.675402 13.315047 11.383888 10.304207 11.068618 41 H 4.599145 10.896248 8.953762 7.886456 8.948020 42 H 10.905728 4.580045 3.836975 4.518339 6.150423 43 H 10.711543 5.130924 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615604 2.223466 0.000000 39 H 8.329294 4.671250 2.453895 0.000000 40 H 6.537293 6.331607 4.959601 4.303347 0.000000 41 H 4.105428 4.795782 4.299968 4.959029 2.482000 42 H 2.687251 7.101650 8.496513 10.406139 8.900096 43 H 3.322580 6.073734 7.688782 9.800072 9.057597 41 42 43 41 H 0.000000 42 H 6.537951 0.000000 43 H 6.687911 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350322328 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000032 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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2308. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 2629 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2308. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1771 1236. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 6 cycles NFock= 6 Conv=0.10D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000006 -0.000000050 2 9 -0.000000775 -0.000000183 0.000000353 3 9 -0.000000612 0.000000114 -0.000000081 4 8 -0.000000090 0.000000094 -0.000000112 5 1 -0.000000063 -0.000000008 0.000000023 6 7 -0.000000597 0.000000433 -0.000000459 7 7 -0.000000699 0.000000392 -0.000000387 8 7 -0.000000453 0.000000350 -0.000000385 9 7 0.000000258 -0.000000063 0.000000024 10 7 0.000001129 -0.000000420 0.000000363 11 6 -0.000000774 0.000000442 -0.000000438 12 6 -0.000000399 0.000000382 -0.000000424 13 6 -0.000000296 0.000000298 -0.000000324 14 6 -0.000000230 0.000000121 -0.000000101 15 6 -0.000000464 0.000000054 0.000000025 16 6 -0.000000505 -0.000000040 0.000000144 17 6 -0.000000730 -0.000000121 0.000000256 18 6 -0.000000886 -0.000000108 0.000000285 19 6 -0.000000817 -0.000000027 0.000000197 20 6 -0.000000617 0.000000041 0.000000061 21 6 -0.000000094 0.000000054 -0.000000048 22 6 0.000000157 -0.000000001 -0.000000027 23 6 0.000000592 -0.000000101 0.000000018 24 6 0.000000492 -0.000000108 0.000000072 25 6 0.000000633 -0.000000172 0.000000125 26 6 0.000000883 -0.000000222 0.000000152 27 6 0.000001007 -0.000000237 0.000000207 28 6 0.000000886 -0.000000295 0.000000263 29 6 0.000000633 -0.000000291 0.000000271 30 6 0.000000508 -0.000000188 0.000000190 31 6 0.000001042 -0.000000397 0.000000236 32 1 -0.000000965 0.000000479 -0.000000457 33 1 -0.000000213 0.000000363 -0.000000429 34 1 -0.000000398 -0.000000040 0.000000116 35 1 -0.000001037 -0.000000179 0.000000400 36 1 -0.000000193 0.000000043 -0.000000037 37 1 0.000000775 -0.000000130 0.000000036 38 1 0.000000990 -0.000000206 0.000000091 39 1 0.000001215 -0.000000310 0.000000190 40 1 0.000000544 -0.000000294 0.000000269 41 1 0.000000315 -0.000000172 0.000000166 42 1 -0.000000396 0.000000313 -0.000000347 43 1 -0.000000129 0.000000347 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001215 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000008 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= -9.55D-12 DEPred=-1.00D-11 R= 9.51D-01 Trust test= 9.51D-01 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00344 0.00467 0.00487 0.00901 Eigenvalues --- 0.01240 0.01509 0.01532 0.01713 0.01786 Eigenvalues --- 0.01818 0.01862 0.01967 0.02019 0.02062 Eigenvalues --- 0.02063 0.02070 0.02127 0.02133 0.02168 Eigenvalues --- 0.02169 0.02176 0.02201 0.02208 0.02237 Eigenvalues --- 0.02288 0.02321 0.02414 0.02482 0.02503 Eigenvalues --- 0.02573 0.03798 0.04643 0.04927 0.05108 Eigenvalues --- 0.05517 0.06145 0.06406 0.07260 0.07459 Eigenvalues --- 0.07891 0.08212 0.09481 0.12604 0.12898 Eigenvalues --- 0.15556 0.15595 0.15813 0.15963 0.15971 Eigenvalues --- 0.15990 0.16003 0.16007 0.16017 0.16113 Eigenvalues --- 0.16212 0.16678 0.19037 0.20527 0.22040 Eigenvalues --- 0.22604 0.22933 0.23244 0.23492 0.23700 Eigenvalues --- 0.23892 0.24379 0.24504 0.24787 0.24908 Eigenvalues --- 0.25070 0.25157 0.25298 0.25828 0.25916 Eigenvalues --- 0.27112 0.28254 0.31995 0.33321 0.34081 Eigenvalues --- 0.34375 0.34616 0.34958 0.35205 0.35312 Eigenvalues --- 0.35357 0.35376 0.35456 0.35536 0.35656 Eigenvalues --- 0.35834 0.35922 0.36302 0.36573 0.39502 Eigenvalues --- 0.40040 0.40522 0.41005 0.41760 0.42366 Eigenvalues --- 0.43230 0.43670 0.44583 0.45334 0.45536 Eigenvalues --- 0.46201 0.46507 0.46631 0.46956 0.48904 Eigenvalues --- 0.49210 0.50959 0.51526 0.52096 0.52154 Eigenvalues --- 0.53362 0.53798 0.54321 0.55516 0.56555 Eigenvalues --- 0.59920 0.65748 1.26321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.64452461D-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= 8.42342199D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 -0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 -0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12041 0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 -0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94749 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04532 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06306 -0.00000 0.00000 -0.00001 -0.00001 -3.06307 D80 0.07793 -0.00000 0.00000 -0.00001 -0.00001 0.07792 D81 0.09102 -0.00000 0.00000 -0.00001 -0.00001 0.09101 D82 -3.05118 -0.00000 0.00000 -0.00001 -0.00001 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.939247D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184802 5.343186 7.723525 2 9 0 -0.332775 7.422833 1.451166 3 9 0 2.956452 10.172031 4.812075 4 8 0 2.719896 5.928275 5.038334 5 1 0 1.770030 5.751497 5.008542 6 7 0 5.165566 6.084203 1.616188 7 7 0 4.921300 8.146245 2.518977 8 7 0 4.750162 7.190528 3.460048 9 7 0 1.883257 7.714276 8.752760 10 7 0 -0.100702 9.169687 15.948712 11 6 0 5.167457 7.431754 1.436022 12 6 0 4.895173 5.971179 2.902124 13 6 0 4.418461 7.541084 4.817352 14 6 0 2.919768 7.320821 5.137693 15 6 0 2.017158 8.107174 4.122115 16 6 0 1.204390 7.406615 3.225046 17 6 0 0.443662 8.112373 2.303405 18 6 0 0.410586 9.510694 2.296936 19 6 0 1.250623 10.169609 3.163457 20 6 0 2.056177 9.500035 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744226 5.491289 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086585 6.428556 12.150747 27 6 0 0.735332 6.902411 13.404881 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734902 9.169366 12.537026 30 6 0 1.085697 8.685215 11.287149 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361690 7.901453 0.481394 33 1 0 4.795015 5.055301 3.466188 34 1 0 1.195821 6.324221 3.179036 35 1 0 -0.316387 10.018550 1.665165 36 1 0 2.580950 8.914992 6.606243 37 1 0 1.577284 4.609405 9.956270 38 1 0 1.227728 5.360876 12.019494 39 1 0 0.600371 6.214920 14.232780 40 1 0 0.596800 10.233726 12.693957 41 1 0 1.225640 9.366191 10.455148 42 1 0 4.677845 8.588591 4.957666 43 1 0 5.001611 6.923052 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661352 5.639522 4.209120 4.811281 7 N 6.514053 5.410069 3.636308 4.014066 4.675816 8 N 5.307634 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766688 4.205559 4.229006 10 N 9.355177 14.604253 11.592048 11.725992 11.613397 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566542 5.616406 5.005367 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045321 2.347293 3.638119 2.787519 2.498044 17 C 6.330692 1.343365 4.104842 4.175087 3.827630 18 C 7.068510 2.372146 3.639330 5.067731 4.830368 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959777 23 C 1.694703 8.395688 6.633327 4.445370 4.352561 24 C 2.561587 8.533875 6.094022 4.903810 4.849484 25 C 3.994698 9.757135 7.091415 6.362677 6.285009 26 C 4.688753 10.839013 8.447847 7.314671 7.206705 27 C 6.067121 12.012618 9.458336 8.653702 8.537781 28 C 6.771413 12.215868 9.308773 9.142331 9.041470 29 C 6.317567 11.273269 8.100340 8.406858 8.332550 30 C 5.007655 10.017596 6.901952 7.022750 6.963901 31 C 8.196018 13.523872 10.550249 10.566912 10.458877 32 H 8.311787 5.796245 5.449356 5.624785 6.165825 33 H 5.002100 5.996645 5.601130 2.745878 3.466134 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051006 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159721 7.701146 5.218341 5.081490 38 H 4.401324 10.880091 8.836435 7.161362 7.042736 39 H 6.755793 12.872430 10.486159 9.439936 9.309642 40 H 7.151526 11.626073 8.227748 9.036206 8.973988 41 H 4.956443 9.342215 5.957296 6.587408 6.559565 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918033 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061620 16 C 4.475278 3.854998 3.560115 5.577736 12.911366 17 C 5.184796 4.482952 4.553412 6.620053 13.697031 18 C 5.900347 4.717793 5.056473 6.861016 13.665602 19 C 5.866120 4.240664 4.605395 6.137524 12.895296 20 C 5.215634 3.514260 3.595240 5.044301 12.108641 21 C 5.781669 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301929 10.508401 9.462063 3.719419 4.831976 27 C 12.620211 11.729125 10.728540 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182517 10.905688 10.120753 4.213867 3.512525 30 C 10.813791 9.585572 8.770741 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273052 4.199363 3.669168 5.785432 13.146949 35 H 6.747837 5.627423 6.073651 7.770593 14.310374 36 H 6.292397 4.772207 4.192588 2.556567 9.723058 37 H 9.198248 8.888476 7.676604 3.343991 7.714996 38 H 11.147131 10.566957 9.435003 4.079186 5.631210 39 H 13.417767 12.633829 11.585522 5.824472 3.488062 40 H 12.681054 11.251182 10.572442 4.851354 3.494584 41 H 10.218692 8.839060 8.129402 2.461587 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998970 43 H 3.981911 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975854 4.737649 3.845886 2.404916 18 C 5.262223 5.745080 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621119 23 C 8.841169 7.195532 5.650441 4.743410 5.855086 24 C 9.039274 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509355 10.012570 8.131285 7.303399 8.254857 27 C 12.774096 11.334874 9.365842 8.561147 9.447978 28 C 13.040302 11.776569 9.626636 8.842445 9.595781 29 C 12.078871 10.971217 8.707082 7.933530 8.578063 30 C 10.736696 9.601393 7.367132 6.560580 7.248411 31 C 14.413015 13.184205 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067666 6.713542 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672326 37 H 9.666935 7.913520 6.563193 5.689704 6.816542 38 H 11.481284 9.846271 8.173428 7.352794 8.398449 39 H 13.641700 12.119756 10.246307 9.451097 10.383326 40 H 12.469284 11.511964 9.159494 8.424864 8.945173 41 H 10.031181 9.057580 6.731260 5.943815 6.505301 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990837 4.258808 2.993474 22 C 4.496929 5.669807 6.089221 5.470136 4.288867 23 C 6.443188 7.632937 8.229560 7.774557 6.664530 24 C 6.548690 7.633809 7.999289 7.380097 6.304283 25 C 7.851818 8.847346 9.090758 8.413260 7.412850 26 C 8.979901 10.010931 10.346697 9.736209 8.728453 27 C 10.203101 11.171027 11.414685 10.762289 9.809441 28 C 10.436159 11.302924 11.375514 10.633686 9.759845 29 C 9.488977 10.292184 10.250909 9.440882 8.607175 30 C 8.163725 9.024855 9.053238 8.259842 7.358776 31 C 11.795117 12.613642 12.624018 11.864160 11.041692 32 H 5.005560 5.248924 5.513554 5.407297 5.112089 33 H 4.298770 5.443531 6.359317 6.229809 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898282 2.685516 37 H 7.298822 8.492480 9.167836 8.784354 7.692202 38 H 9.029281 10.128567 10.602681 10.077392 9.028755 39 H 11.088516 12.080350 12.383962 11.772523 10.809199 40 H 9.900606 10.605997 10.423795 9.553116 8.808433 41 H 7.490979 8.284592 8.200099 7.335862 6.471758 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736675 3.022747 2.510186 1.401663 27 C 7.229223 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644908 7.241356 8.686907 34 H 3.877925 4.602573 6.254225 6.589411 7.958678 35 H 6.017404 7.071569 9.156895 8.892207 9.919481 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907151 6.125396 5.930432 7.121788 43 H 2.774476 3.498905 5.240924 5.406960 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762913 13.980270 12.975093 11.647435 33 H 9.542529 10.893597 11.451542 10.755936 9.386307 34 H 8.972983 10.252525 10.626293 9.791796 8.445586 35 H 11.171563 12.191692 12.097092 10.955532 9.814591 36 H 6.257557 7.326546 7.312980 6.216654 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324861 9.473228 9.583813 8.563341 7.278408 43 H 7.728787 8.978040 9.337702 8.526203 7.202053 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012836 5.207629 3.827116 0.000000 35 H 13.300733 6.174462 7.348739 4.269267 0.000000 36 H 8.629067 6.802466 5.446031 4.514025 5.833237 37 H 6.606350 10.720661 7.257670 7.001215 10.079051 38 H 4.580096 12.516865 9.272430 8.892848 11.458200 39 H 2.671814 14.649749 11.612892 11.070310 13.162560 40 H 2.675402 13.315043 11.383884 10.304212 11.068625 41 H 4.599145 10.896244 8.953758 7.886462 8.948029 42 H 10.905728 4.580045 3.836975 4.518339 6.150423 43 H 10.711544 5.130924 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615606 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537291 6.331608 4.959600 4.303347 0.000000 41 H 4.105425 4.795784 4.299968 4.959029 2.482000 42 H 2.687250 7.101650 8.496521 10.406145 8.900090 43 H 3.322580 6.073735 7.688792 9.800080 9.057591 41 42 43 41 H 0.000000 42 H 6.537942 0.000000 43 H 6.687903 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350666833 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000011 -0.000006 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1775 1272. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2520 1731. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000366 -0.000000026 -0.000000025 2 9 -0.000000754 -0.000000167 0.000000375 3 9 -0.000000547 0.000000164 -0.000000032 4 8 -0.000000087 0.000000090 -0.000000105 5 1 -0.000000062 -0.000000007 0.000000022 6 7 -0.000000592 0.000000430 -0.000000469 7 7 -0.000000702 0.000000380 -0.000000395 8 7 -0.000000453 0.000000362 -0.000000373 9 7 0.000000247 -0.000000083 0.000000068 10 7 0.000001130 -0.000000423 0.000000357 11 6 -0.000000772 0.000000454 -0.000000436 12 6 -0.000000403 0.000000384 -0.000000428 13 6 -0.000000300 0.000000278 -0.000000330 14 6 -0.000000219 0.000000136 -0.000000129 15 6 -0.000000451 -0.000000031 0.000000048 16 6 -0.000000536 -0.000000019 0.000000102 17 6 -0.000000720 -0.000000091 0.000000264 18 6 -0.000000891 -0.000000166 0.000000282 19 6 -0.000000868 0.000000028 0.000000137 20 6 -0.000000659 0.000000007 0.000000047 21 6 -0.000000087 0.000000033 -0.000000069 22 6 0.000000145 -0.000000004 0.000000009 23 6 0.000000590 -0.000000080 0.000000015 24 6 0.000000492 -0.000000108 0.000000048 25 6 0.000000637 -0.000000193 0.000000130 26 6 0.000000897 -0.000000217 0.000000109 27 6 0.000001032 -0.000000330 0.000000182 28 6 0.000000895 -0.000000320 0.000000235 29 6 0.000000636 -0.000000231 0.000000196 30 6 0.000000516 -0.000000222 0.000000153 31 6 0.000001002 -0.000000341 0.000000377 32 1 -0.000000965 0.000000478 -0.000000459 33 1 -0.000000215 0.000000357 -0.000000423 34 1 -0.000000396 -0.000000033 0.000000122 35 1 -0.000001023 -0.000000184 0.000000414 36 1 -0.000000192 0.000000069 -0.000000037 37 1 0.000000780 -0.000000107 0.000000018 38 1 0.000000993 -0.000000185 0.000000099 39 1 0.000001217 -0.000000311 0.000000211 40 1 0.000000532 -0.000000272 0.000000281 41 1 0.000000306 -0.000000172 0.000000171 42 1 -0.000000390 0.000000327 -0.000000344 43 1 -0.000000129 0.000000346 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001217 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000014 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 Trust test= 0.00D+00 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00353 0.00468 0.00491 0.00895 Eigenvalues --- 0.01238 0.01509 0.01533 0.01713 0.01787 Eigenvalues --- 0.01818 0.01867 0.01958 0.02018 0.02061 Eigenvalues --- 0.02063 0.02074 0.02127 0.02133 0.02169 Eigenvalues --- 0.02170 0.02177 0.02201 0.02207 0.02247 Eigenvalues --- 0.02287 0.02321 0.02415 0.02482 0.02503 Eigenvalues --- 0.02571 0.03802 0.04642 0.04927 0.05115 Eigenvalues --- 0.05516 0.06146 0.06405 0.07265 0.07463 Eigenvalues --- 0.07895 0.08210 0.09476 0.12611 0.12929 Eigenvalues --- 0.15547 0.15610 0.15802 0.15962 0.15970 Eigenvalues --- 0.15991 0.16004 0.16007 0.16017 0.16111 Eigenvalues --- 0.16212 0.16720 0.19037 0.20492 0.22039 Eigenvalues --- 0.22607 0.22927 0.23235 0.23489 0.23699 Eigenvalues --- 0.23892 0.24379 0.24511 0.24780 0.24908 Eigenvalues --- 0.25070 0.25160 0.25303 0.25829 0.25927 Eigenvalues --- 0.27094 0.28252 0.31998 0.33318 0.34051 Eigenvalues --- 0.34368 0.34616 0.34959 0.35205 0.35314 Eigenvalues --- 0.35357 0.35377 0.35456 0.35537 0.35655 Eigenvalues --- 0.35837 0.35923 0.36278 0.36579 0.39493 Eigenvalues --- 0.40035 0.40539 0.40991 0.41757 0.42367 Eigenvalues --- 0.43255 0.43657 0.44573 0.45333 0.45552 Eigenvalues --- 0.46209 0.46513 0.46630 0.46973 0.48901 Eigenvalues --- 0.49194 0.50965 0.51510 0.52091 0.52164 Eigenvalues --- 0.53388 0.53797 0.54323 0.55518 0.56551 Eigenvalues --- 0.59911 0.65697 1.26324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.21073316D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.29335660D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 -0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04532 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00003 0.00003 -3.06304 D80 0.07792 0.00000 0.00000 0.00003 0.00003 0.07795 D81 0.09101 0.00000 0.00000 0.00003 0.00003 0.09104 D82 -3.05119 0.00000 0.00000 0.00003 0.00003 -3.05116 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.087998D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184792 5.343186 7.723523 2 9 0 -0.332772 7.422850 1.451161 3 9 0 2.956462 10.172030 4.812077 4 8 0 2.719887 5.928275 5.038332 5 1 0 1.770020 5.751501 5.008539 6 7 0 5.165563 6.084193 1.616191 7 7 0 4.921304 8.146236 2.518980 8 7 0 4.750160 7.190520 3.460050 9 7 0 1.883255 7.714276 8.752760 10 7 0 -0.100700 9.169684 15.948714 11 6 0 5.167460 7.431745 1.436025 12 6 0 4.895167 5.971171 2.902126 13 6 0 4.418459 7.541077 4.817353 14 6 0 2.919765 7.320820 5.137692 15 6 0 2.017160 8.107179 4.122114 16 6 0 1.204390 7.406623 3.225043 17 6 0 0.443667 8.112386 2.303401 18 6 0 0.410597 9.510707 2.296934 19 6 0 1.250635 10.169618 3.163457 20 6 0 2.056185 9.500039 4.038300 21 6 0 2.568443 7.838159 6.474820 22 6 0 2.205171 7.114602 7.599463 23 6 0 1.744218 5.491290 9.353240 24 6 0 1.633762 6.831454 9.734282 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086622 6.428559 12.150756 27 6 0 0.735369 6.902413 13.404890 28 6 0 0.556610 8.278246 13.604549 29 6 0 0.734866 9.169362 12.537019 30 6 0 1.085661 8.685212 11.287141 31 6 0 0.194130 8.770667 14.897388 32 1 0 5.361696 7.901443 0.481397 33 1 0 4.795005 5.055292 3.466190 34 1 0 1.195816 6.324230 3.179032 35 1 0 -0.316373 10.018567 1.665162 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577272 4.609406 9.956268 38 1 0 1.227796 5.360883 12.019509 39 1 0 0.600438 6.214924 14.232796 40 1 0 0.596736 10.233719 12.693944 41 1 0 1.225577 9.366185 10.455134 42 1 0 4.677848 8.588582 4.957668 43 1 0 5.001605 6.923042 5.505286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071468 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776670 4.457587 4.581192 0.966635 0.000000 6 N 6.836197 5.661353 5.639524 4.209120 4.811281 7 N 6.514051 5.410068 3.636309 4.014066 4.675816 8 N 5.307632 5.470449 3.732926 2.864655 3.653742 9 N 2.602368 7.636037 4.766688 4.205559 4.229007 10 N 9.355177 14.604258 11.592050 11.725992 11.613397 11 C 7.265743 5.500260 4.878053 4.607348 5.208520 12 C 5.566540 5.616406 5.005369 3.049108 3.775153 13 C 4.273852 5.824038 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045323 2.347293 3.638119 2.787519 2.498044 17 C 6.330695 1.343365 4.104842 4.175088 3.827631 18 C 7.068513 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864447 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658663 4.204976 2.869093 2.959778 23 C 1.694703 8.395694 6.633327 4.445370 4.352562 24 C 2.561587 8.533880 6.094021 4.903810 4.849486 25 C 3.994698 9.757140 7.091415 6.362676 6.285010 26 C 4.688753 10.839033 8.447845 7.314671 7.206712 27 C 6.067120 12.012636 9.458334 8.653701 8.537787 28 C 6.771412 12.215873 9.308774 9.142330 9.041470 29 C 6.317567 11.273261 8.100343 8.406858 8.332546 30 C 5.007654 10.017586 6.901955 7.022750 6.963896 31 C 8.196017 13.523877 10.550251 10.566911 10.458877 32 H 8.311785 5.796245 5.449358 5.624784 6.165825 33 H 5.002097 5.996646 5.601131 2.745878 3.466134 34 H 4.753201 2.555207 4.535667 2.436507 2.001206 35 H 8.051009 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159726 7.701146 5.218341 5.081491 38 H 4.401324 10.880123 8.836430 7.161362 7.042747 39 H 6.755793 12.872457 10.486157 9.439936 9.309650 40 H 7.151526 11.626055 8.227754 9.036205 8.973980 41 H 4.956442 9.342192 5.957302 6.587407 6.559555 42 H 4.939420 6.225820 2.343432 3.304142 4.062891 43 H 3.918030 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374483 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807345 14.331875 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503839 3.317472 2.957682 4.649214 12.061622 16 C 4.475279 3.854998 3.560115 5.577739 12.911369 17 C 5.184797 4.482952 4.553412 6.620056 13.697035 18 C 5.900349 4.717793 5.056473 6.861019 13.665607 19 C 5.866122 4.240665 4.605396 6.137526 12.895301 20 C 5.215635 3.514261 3.595241 5.044303 12.108644 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754643 5.852603 4.859781 1.339154 8.902269 23 C 8.480511 7.990603 6.830282 2.306854 7.773969 24 C 8.884561 8.037237 7.014760 1.343506 6.862568 25 C 10.305958 9.343187 8.376689 2.437962 5.390933 26 C 11.301921 10.508393 9.462054 3.719417 4.831976 27 C 12.620203 11.729118 10.728532 4.859946 3.508643 28 C 13.029852 11.914606 11.030860 5.061413 2.592649 29 C 12.182522 10.905694 10.120759 4.213868 3.512525 30 C 10.813796 9.585579 8.770748 2.828774 4.834504 31 C 14.433381 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595173 14.025319 34 H 4.273053 4.199362 3.669168 5.785434 13.146952 35 H 6.747838 5.627423 6.073651 7.770596 14.310380 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198245 8.888475 7.676602 3.343991 7.714994 38 H 11.147117 10.566942 9.434985 4.079183 5.631210 39 H 13.417756 12.633817 11.585509 5.824471 3.488062 40 H 12.681063 11.251194 10.572454 4.851356 3.494584 41 H 10.218703 8.839074 8.129416 2.461589 5.654825 42 H 4.204201 2.490411 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571241 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589397 2.570623 1.398610 17 C 4.850756 4.975855 4.737649 3.845886 2.404916 18 C 5.262224 5.745081 5.127857 4.377378 2.807529 19 C 5.081485 5.565777 4.436182 3.846979 2.400050 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580594 2.571670 3.621120 23 C 8.841167 7.195529 5.650438 4.743410 5.855088 24 C 9.039273 7.619397 5.695111 4.798117 5.768094 25 C 10.400923 9.043796 7.012341 6.164793 7.039775 26 C 11.509347 10.012561 8.131274 7.303397 8.254863 27 C 12.774089 11.334866 9.365833 8.561146 9.447983 28 C 13.040302 11.776567 9.626635 8.842445 9.595783 29 C 12.078877 10.971221 8.707089 7.933532 8.578062 30 C 10.736701 9.601398 7.367139 6.560581 7.248409 31 C 14.413015 13.184204 10.998361 10.236347 10.948524 32 H 1.081507 3.131059 4.451974 5.289729 4.948037 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067667 6.713543 6.204265 5.459752 3.890423 36 H 5.968351 5.267083 2.909331 2.193814 2.672325 37 H 9.666933 7.913517 6.563191 5.689704 6.816544 38 H 11.481270 9.846255 8.173409 7.352790 8.398457 39 H 13.641689 12.119744 10.246293 9.451095 10.383334 40 H 12.469295 11.511973 9.159507 8.424867 8.945169 41 H 10.031193 9.057591 6.731277 5.943819 6.505294 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745117 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496931 5.669809 6.089222 5.470138 4.288868 23 C 6.443191 7.632942 8.229564 7.774560 6.664531 24 C 6.548693 7.633813 7.999293 7.380100 6.304285 25 C 7.851822 8.847350 9.090763 8.413263 7.412852 26 C 8.979913 10.010946 10.346712 9.736219 8.728458 27 C 10.203112 11.171042 11.414700 10.762299 9.809446 28 C 10.436163 11.302929 11.375519 10.633690 9.759847 29 C 9.488973 10.292178 10.250903 9.440879 8.607175 30 C 8.163720 9.024847 9.053231 8.259838 7.358774 31 C 11.795121 12.613647 12.624023 11.864164 11.041694 32 H 5.005560 5.248925 5.513556 5.407299 5.112091 33 H 4.298771 5.443532 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861631 3.898282 2.685515 37 H 7.298826 8.492484 9.167840 8.784357 7.692203 38 H 9.029299 10.128592 10.602704 10.077406 9.028762 39 H 11.088531 12.080372 12.383982 11.772537 10.809205 40 H 9.900596 10.605982 10.423781 9.553108 8.808430 41 H 7.490965 8.284573 8.200080 7.335850 6.471753 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736673 3.022747 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220265 4.269945 2.798287 29 C 6.471813 5.546467 4.968245 3.758878 2.422719 30 C 5.106327 4.161621 3.791413 2.479557 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664094 5.294520 6.644904 7.241353 8.686904 34 H 3.877925 4.602575 6.254229 6.589414 7.958681 35 H 6.017404 7.071571 9.156900 8.892211 9.919486 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496398 1.081311 2.233822 2.940845 38 H 6.219148 4.854647 2.718950 2.747662 2.166344 39 H 8.166647 6.883727 5.063788 4.656661 3.406818 40 H 6.950097 6.186250 5.913346 4.627141 3.406991 41 H 4.470018 3.766177 4.061770 2.666666 2.147617 42 H 2.704528 3.907150 6.125394 5.930430 7.121786 43 H 2.774475 3.498902 5.240919 5.406956 6.719443 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401957 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454118 3.719678 32 H 12.514774 13.762908 13.980270 12.975099 11.647441 33 H 9.542518 10.893588 11.451539 10.755940 9.386311 34 H 8.972995 10.252535 10.626296 9.791791 8.445579 35 H 11.171581 12.191710 12.097098 10.955525 9.814582 36 H 6.257554 7.326544 7.312981 6.216658 4.919299 37 H 2.892375 4.226071 5.273717 5.306893 4.315680 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324849 9.473218 9.583812 8.563350 7.278418 43 H 7.728770 8.978026 9.337699 8.526212 7.202063 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870289 4.163016 0.000000 34 H 12.012839 5.207628 3.827117 0.000000 35 H 13.300739 6.174463 7.348741 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833236 37 H 6.606348 10.720660 7.257667 7.001219 10.079055 38 H 4.580096 12.516852 9.272412 8.892868 11.458228 39 H 2.671814 14.649740 11.612878 11.070326 13.162585 40 H 2.675402 13.315054 11.383893 10.304201 11.068608 41 H 4.599145 10.896255 8.953768 7.886447 8.948007 42 H 10.905728 4.580045 3.836974 4.518339 6.150423 43 H 10.711541 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615600 2.223469 0.000000 39 H 8.329292 4.671251 2.453896 0.000000 40 H 6.537297 6.331605 4.959601 4.303347 0.000000 41 H 4.105433 4.795780 4.299968 4.959029 2.482000 42 H 2.687251 7.101648 8.496499 10.406129 8.900107 43 H 3.322580 6.073732 7.688763 9.800058 9.057608 41 42 43 41 H 0.000000 42 H 6.537964 0.000000 43 H 6.687925 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349816656 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000029 0.000017 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 2726 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2600 1226. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000377 -0.000000005 -0.000000069 2 9 -0.000000788 -0.000000193 0.000000343 3 9 -0.000000626 0.000000110 -0.000000084 4 8 -0.000000073 0.000000114 -0.000000127 5 1 -0.000000084 -0.000000017 0.000000028 6 7 -0.000000605 0.000000447 -0.000000458 7 7 -0.000000692 0.000000407 -0.000000373 8 7 -0.000000462 0.000000365 -0.000000395 9 7 0.000000257 -0.000000043 -0.000000000 10 7 0.000001131 -0.000000427 0.000000345 11 6 -0.000000778 0.000000410 -0.000000431 12 6 -0.000000386 0.000000375 -0.000000427 13 6 -0.000000299 0.000000307 -0.000000339 14 6 -0.000000209 0.000000089 -0.000000097 15 6 -0.000000476 0.000000096 0.000000016 16 6 -0.000000486 -0.000000070 0.000000178 17 6 -0.000000731 -0.000000110 0.000000247 18 6 -0.000000873 -0.000000050 0.000000308 19 6 -0.000000816 -0.000000098 0.000000201 20 6 -0.000000617 0.000000060 0.000000035 21 6 -0.000000100 0.000000091 -0.000000045 22 6 0.000000150 -0.000000014 -0.000000013 23 6 0.000000589 -0.000000108 0.000000035 24 6 0.000000509 -0.000000127 0.000000065 25 6 0.000000627 -0.000000168 0.000000121 26 6 0.000000880 -0.000000222 0.000000170 27 6 0.000000999 -0.000000243 0.000000198 28 6 0.000000885 -0.000000287 0.000000257 29 6 0.000000644 -0.000000299 0.000000270 30 6 0.000000502 -0.000000170 0.000000200 31 6 0.000001042 -0.000000388 0.000000258 32 1 -0.000000968 0.000000480 -0.000000451 33 1 -0.000000210 0.000000357 -0.000000433 34 1 -0.000000396 -0.000000050 0.000000112 35 1 -0.000001033 -0.000000183 0.000000401 36 1 -0.000000193 0.000000036 -0.000000032 37 1 0.000000771 -0.000000136 0.000000042 38 1 0.000000985 -0.000000217 0.000000089 39 1 0.000001210 -0.000000314 0.000000193 40 1 0.000000547 -0.000000291 0.000000271 41 1 0.000000323 -0.000000171 0.000000168 42 1 -0.000000401 0.000000310 -0.000000345 43 1 -0.000000127 0.000000344 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001210 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000015 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= 2.23D-11 DEPred=-2.09D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00085 0.00352 0.00466 0.00484 0.00898 Eigenvalues --- 0.01240 0.01508 0.01532 0.01712 0.01787 Eigenvalues --- 0.01818 0.01862 0.01964 0.02019 0.02061 Eigenvalues --- 0.02063 0.02070 0.02127 0.02133 0.02166 Eigenvalues --- 0.02169 0.02175 0.02201 0.02208 0.02235 Eigenvalues --- 0.02288 0.02322 0.02415 0.02482 0.02503 Eigenvalues --- 0.02571 0.03796 0.04645 0.04929 0.05104 Eigenvalues --- 0.05516 0.06151 0.06406 0.07260 0.07456 Eigenvalues --- 0.07887 0.08211 0.09478 0.12600 0.12894 Eigenvalues --- 0.15558 0.15583 0.15807 0.15960 0.15971 Eigenvalues --- 0.15990 0.16003 0.16007 0.16018 0.16112 Eigenvalues --- 0.16211 0.16668 0.19041 0.20532 0.22040 Eigenvalues --- 0.22608 0.22931 0.23240 0.23474 0.23696 Eigenvalues --- 0.23889 0.24380 0.24512 0.24782 0.24907 Eigenvalues --- 0.25071 0.25157 0.25309 0.25826 0.25916 Eigenvalues --- 0.27101 0.28264 0.31989 0.33324 0.34077 Eigenvalues --- 0.34376 0.34616 0.34959 0.35206 0.35312 Eigenvalues --- 0.35356 0.35375 0.35456 0.35536 0.35659 Eigenvalues --- 0.35835 0.35922 0.36303 0.36579 0.39501 Eigenvalues --- 0.40040 0.40511 0.41006 0.41761 0.42366 Eigenvalues --- 0.43228 0.43666 0.44572 0.45332 0.45543 Eigenvalues --- 0.46204 0.46500 0.46631 0.46947 0.48907 Eigenvalues --- 0.49209 0.50946 0.51504 0.52100 0.52157 Eigenvalues --- 0.53322 0.53794 0.54324 0.55528 0.56547 Eigenvalues --- 0.59919 0.65730 1.26316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.72006917D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.53827071D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06304 -0.00000 0.00000 -0.00005 -0.00005 -3.06309 D80 0.07795 -0.00000 0.00000 -0.00004 -0.00004 0.07790 D81 0.09104 -0.00000 0.00000 -0.00005 -0.00005 0.09099 D82 -3.05116 -0.00000 0.00000 -0.00005 -0.00005 -3.05120 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.199113D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184805 5.343186 7.723526 2 9 0 -0.332775 7.422826 1.451167 3 9 0 2.956447 10.172031 4.812074 4 8 0 2.719899 5.928275 5.038334 5 1 0 1.770033 5.751495 5.008543 6 7 0 5.165566 6.084207 1.616187 7 7 0 4.921299 8.146249 2.518977 8 7 0 4.750162 7.190532 3.460048 9 7 0 1.883258 7.714275 8.752761 10 7 0 -0.100702 9.169689 15.948712 11 6 0 5.167457 7.431759 1.436022 12 6 0 4.895175 5.971183 2.902124 13 6 0 4.418461 7.541087 4.817351 14 6 0 2.919769 7.320821 5.137693 15 6 0 2.017157 8.107173 4.122115 16 6 0 1.204390 7.406611 3.225047 17 6 0 0.443661 8.112367 2.303406 18 6 0 0.410582 9.510689 2.296936 19 6 0 1.250618 10.169605 3.163457 20 6 0 2.056173 9.500033 4.038299 21 6 0 2.568446 7.838159 6.474821 22 6 0 2.205177 7.114602 7.599464 23 6 0 1.744228 5.491289 9.353242 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310650 11.076049 26 6 0 1.086570 6.428555 12.150744 27 6 0 0.735317 6.902410 13.404878 28 6 0 0.556609 8.278249 13.604548 29 6 0 0.734917 9.169367 12.537030 30 6 0 1.085711 8.685216 11.287152 31 6 0 0.194129 8.770670 14.897386 32 1 0 5.361688 7.901457 0.481394 33 1 0 4.795018 5.055304 3.466188 34 1 0 1.195823 6.324218 3.179037 35 1 0 -0.316392 10.018543 1.665165 36 1 0 2.580949 8.914993 6.606243 37 1 0 1.577288 4.609405 9.956271 38 1 0 1.227701 5.360874 12.019488 39 1 0 0.600344 6.214918 14.232774 40 1 0 0.596826 10.233729 12.693963 41 1 0 1.225666 9.366193 10.455154 42 1 0 4.677844 8.588594 4.957665 43 1 0 5.001613 6.923057 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836200 5.661350 5.639522 4.209120 4.811280 7 N 6.514054 5.410069 3.636308 4.014067 4.675817 8 N 5.307635 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766688 4.205559 4.229006 10 N 9.355178 14.604253 11.592047 11.725992 11.613397 11 C 7.265745 5.500259 4.878052 4.607348 5.208520 12 C 5.566543 5.616404 5.005367 3.049108 3.775152 13 C 4.273855 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787518 2.498043 17 C 6.330691 1.343365 4.104842 4.175087 3.827629 18 C 7.068509 2.372146 3.639330 5.067731 4.830368 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959778 23 C 1.694703 8.395687 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094021 4.903810 4.849484 25 C 3.994698 9.757134 7.091415 6.362677 6.285009 26 C 4.688753 10.839007 8.447848 7.314671 7.206703 27 C 6.067121 12.012612 9.458336 8.653702 8.537780 28 C 6.771413 12.215868 9.308772 9.142331 9.041470 29 C 6.317568 11.273275 8.100338 8.406858 8.332553 30 C 5.007655 10.017602 6.901950 7.022750 6.963904 31 C 8.196018 13.523872 10.550248 10.566912 10.458877 32 H 8.311788 5.796245 5.449356 5.624785 6.165825 33 H 5.002101 5.996643 5.601130 2.745877 3.466133 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159720 7.701146 5.218341 5.081489 38 H 4.401324 10.880080 8.836437 7.161362 7.042731 39 H 6.755793 12.872421 10.486160 9.439936 9.309639 40 H 7.151527 11.626083 8.227745 9.036206 8.973991 41 H 4.956443 9.342227 5.957293 6.587408 6.559570 42 H 4.939423 6.225821 2.343432 3.304142 4.062891 43 H 3.918035 6.718728 3.901164 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123628 14 C 4.355895 3.397812 2.486324 3.781253 11.376277 15 C 4.503837 3.317472 2.957681 4.649213 12.061619 16 C 4.475276 3.854999 3.560115 5.577736 12.911366 17 C 5.184795 4.482953 4.553411 6.620053 13.697030 18 C 5.900345 4.717793 5.056472 6.861016 13.665602 19 C 5.866119 4.240664 4.605394 6.137524 12.895295 20 C 5.215633 3.514260 3.595239 5.044301 12.108640 21 C 5.781669 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480514 7.990605 6.830286 2.306854 7.773970 24 C 8.884564 8.037239 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390933 26 C 11.301932 10.508404 9.462067 3.719419 4.831976 27 C 12.620213 11.729127 10.728543 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182515 10.905685 10.120750 4.213867 3.512525 30 C 10.813789 9.585569 8.770738 2.828772 4.834504 31 C 14.433382 13.265031 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452478 33 H 2.149057 3.235289 2.135708 6.595175 14.025322 34 H 4.273051 4.199363 3.669168 5.785432 13.146950 35 H 6.747835 5.627423 6.073650 7.770593 14.310373 36 H 6.292396 4.772206 4.192588 2.556567 9.723057 37 H 9.198248 8.888477 7.676605 3.343991 7.714997 38 H 11.147137 10.566963 9.435009 4.079186 5.631210 39 H 13.417771 12.633833 11.585527 5.824473 3.488062 40 H 12.681050 11.251177 10.572438 4.851353 3.494584 41 H 10.218688 8.839054 8.129396 2.461585 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998969 43 H 3.981911 3.228107 2.077921 4.571245 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973238 3.589397 2.570623 1.398610 17 C 4.850755 4.975852 4.737649 3.845886 2.404916 18 C 5.262222 5.745078 5.127857 4.377378 2.807529 19 C 5.081482 5.565774 4.436182 3.846979 2.400049 20 C 4.552987 4.669433 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841170 7.195533 5.650442 4.743410 5.855085 24 C 9.039275 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043799 7.012344 6.164793 7.039773 26 C 11.509358 10.012574 8.131289 7.303399 8.254855 27 C 12.774098 11.334877 9.365846 8.561147 9.447976 28 C 13.040302 11.776569 9.626636 8.842444 9.595780 29 C 12.078869 10.971214 8.707079 7.933529 8.578064 30 C 10.736693 9.601390 7.367128 6.560579 7.248413 31 C 14.413015 13.184206 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178595 34 H 4.476451 3.726461 3.814478 2.793124 2.177823 35 H 6.067665 6.713540 6.204265 5.459752 3.890423 36 H 5.968349 5.267082 2.909330 2.193814 2.672326 37 H 9.666935 7.913520 6.563194 5.689704 6.816542 38 H 11.481289 9.846277 8.173436 7.352795 8.398447 39 H 13.641704 12.119761 10.246312 9.451098 10.383324 40 H 12.469280 11.511960 9.159488 8.424863 8.945175 41 H 10.031176 9.057575 6.731253 5.943814 6.505304 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401944 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496929 5.669807 6.089220 5.470136 4.288867 23 C 6.443187 7.632936 8.229558 7.774557 6.664529 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851818 8.847345 9.090757 8.413259 7.412850 26 C 8.979897 10.010925 10.346692 9.736206 8.728451 27 C 10.203098 11.171022 11.414681 10.762286 9.809439 28 C 10.436159 11.302924 11.375514 10.633685 9.759844 29 C 9.488980 10.292188 10.250912 9.440884 8.607176 30 C 8.163729 9.024860 9.053242 8.259845 7.358777 31 C 11.795117 12.613642 12.624017 11.864159 11.041691 32 H 5.005560 5.248924 5.513554 5.407297 5.112089 33 H 4.298768 5.443529 6.359315 6.229807 5.252066 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870998 4.861633 3.898283 2.685516 37 H 7.298822 8.492479 9.167835 8.784353 7.692202 38 H 9.029274 10.128558 10.602672 10.077386 9.028753 39 H 11.088510 12.080343 12.383955 11.772518 10.809196 40 H 9.900612 10.606004 10.423802 9.553120 8.808434 41 H 7.490986 8.284601 8.200107 7.335867 6.471760 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422799 28 C 7.421198 6.335052 5.220267 4.269945 2.798288 29 C 6.471810 5.546466 4.968247 3.758878 2.422719 30 C 5.106324 4.161620 3.791415 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826214 9.879505 10.032860 11.374716 33 H 4.664095 5.294522 6.644909 7.241357 8.686908 34 H 3.877925 4.602573 6.254225 6.589411 7.958677 35 H 6.017404 7.071569 9.156894 8.892206 9.919480 36 H 1.084896 2.090239 4.468540 3.875942 4.928141 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219154 4.854651 2.718948 2.747663 2.166344 39 H 8.166650 6.883728 5.063787 4.656661 3.406818 40 H 6.950091 6.186248 5.913348 4.627141 3.406991 41 H 4.470011 3.766174 4.061772 2.666666 2.147617 42 H 2.704528 3.907151 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240926 5.406962 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514784 13.762916 13.980269 12.975090 11.647432 33 H 9.542532 10.893601 11.451543 10.755934 9.386304 34 H 8.972979 10.252521 10.626294 9.791800 8.445589 35 H 11.171557 12.191687 12.097091 10.955537 9.814596 36 H 6.257558 7.326546 7.312979 6.216653 4.919293 37 H 2.892373 4.226071 5.273720 5.306898 4.315684 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324866 9.473232 9.583812 8.563336 7.278403 43 H 7.728793 8.978046 9.337703 8.526199 7.202049 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012836 5.207628 3.827114 0.000000 35 H 13.300732 6.174461 7.348738 4.269267 0.000000 36 H 8.629066 6.802466 5.446030 4.514026 5.833237 37 H 6.606351 10.720662 7.257671 7.001214 10.079049 38 H 4.580096 12.516870 9.272436 8.892841 11.458190 39 H 2.671814 14.649753 11.612897 11.070305 13.162551 40 H 2.675402 13.315039 11.383881 10.304218 11.068634 41 H 4.599145 10.896239 8.953753 7.886469 8.948040 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711544 5.130924 2.772921 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615608 2.223462 0.000000 39 H 8.329296 4.671249 2.453895 0.000000 40 H 6.537289 6.331610 4.959600 4.303347 0.000000 41 H 4.105422 4.795785 4.299968 4.959029 2.482000 42 H 2.687250 7.101651 8.496529 10.406151 8.900083 43 H 3.322580 6.073737 7.688804 9.800088 9.057583 41 42 43 41 H 0.000000 42 H 6.537933 0.000000 43 H 6.687893 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350931552 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000040 -0.000024 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1924 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1717 221. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000381 -0.000000034 -0.000000068 2 9 -0.000000751 -0.000000163 0.000000379 3 9 -0.000000555 0.000000138 -0.000000056 4 8 -0.000000137 0.000000051 -0.000000095 5 1 -0.000000009 0.000000002 0.000000025 6 7 -0.000000581 0.000000418 -0.000000454 7 7 -0.000000726 0.000000366 -0.000000420 8 7 -0.000000437 0.000000347 -0.000000343 9 7 0.000000268 -0.000000086 0.000000005 10 7 0.000001128 -0.000000419 0.000000369 11 6 -0.000000758 0.000000486 -0.000000452 12 6 -0.000000422 0.000000379 -0.000000448 13 6 -0.000000295 0.000000270 -0.000000311 14 6 -0.000000208 0.000000187 -0.000000110 15 6 -0.000000454 0.000000022 0.000000052 16 6 -0.000000545 -0.000000013 0.000000093 17 6 -0.000000733 -0.000000118 0.000000245 18 6 -0.000000867 -0.000000116 0.000000292 19 6 -0.000000820 -0.000000060 0.000000177 20 6 -0.000000708 0.000000046 0.000000035 21 6 -0.000000093 -0.000000001 -0.000000070 22 6 0.000000147 0.000000060 -0.000000003 23 6 0.000000588 -0.000000101 0.000000034 24 6 0.000000467 -0.000000084 0.000000067 25 6 0.000000642 -0.000000176 0.000000138 26 6 0.000000892 -0.000000236 0.000000126 27 6 0.000001030 -0.000000285 0.000000222 28 6 0.000000894 -0.000000312 0.000000240 29 6 0.000000619 -0.000000245 0.000000220 30 6 0.000000514 -0.000000200 0.000000167 31 6 0.000001015 -0.000000365 0.000000319 32 1 -0.000000964 0.000000477 -0.000000458 33 1 -0.000000216 0.000000371 -0.000000420 34 1 -0.000000399 -0.000000024 0.000000123 35 1 -0.000001032 -0.000000194 0.000000414 36 1 -0.000000185 0.000000054 -0.000000047 37 1 0.000000776 -0.000000140 0.000000041 38 1 0.000000998 -0.000000198 0.000000095 39 1 0.000001220 -0.000000310 0.000000200 40 1 0.000000535 -0.000000289 0.000000274 41 1 0.000000304 -0.000000177 0.000000165 42 1 -0.000000386 0.000000317 -0.000000346 43 1 -0.000000137 0.000000354 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001220 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000016 Search for a local minimum. Step number 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= -3.59D-11 DEPred=-4.20D-12 R= 8.56D+00 Trust test= 8.56D+00 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00355 0.00468 0.00492 0.00893 Eigenvalues --- 0.01237 0.01509 0.01533 0.01713 0.01787 Eigenvalues --- 0.01818 0.01868 0.01957 0.02018 0.02060 Eigenvalues --- 0.02064 0.02075 0.02127 0.02133 0.02169 Eigenvalues --- 0.02170 0.02177 0.02201 0.02207 0.02251 Eigenvalues --- 0.02288 0.02322 0.02416 0.02482 0.02503 Eigenvalues --- 0.02571 0.03803 0.04644 0.04928 0.05120 Eigenvalues --- 0.05517 0.06144 0.06406 0.07265 0.07459 Eigenvalues --- 0.07890 0.08211 0.09475 0.12598 0.12915 Eigenvalues --- 0.15549 0.15608 0.15800 0.15962 0.15970 Eigenvalues --- 0.15991 0.16003 0.16007 0.16018 0.16110 Eigenvalues --- 0.16214 0.16714 0.19042 0.20497 0.22039 Eigenvalues --- 0.22610 0.22926 0.23234 0.23476 0.23693 Eigenvalues --- 0.23891 0.24381 0.24520 0.24781 0.24907 Eigenvalues --- 0.25070 0.25160 0.25314 0.25830 0.25934 Eigenvalues --- 0.27086 0.28258 0.31987 0.33326 0.34051 Eigenvalues --- 0.34369 0.34621 0.34960 0.35205 0.35312 Eigenvalues --- 0.35357 0.35377 0.35456 0.35537 0.35663 Eigenvalues --- 0.35832 0.35923 0.36284 0.36587 0.39482 Eigenvalues --- 0.40032 0.40534 0.41001 0.41763 0.42367 Eigenvalues --- 0.43249 0.43662 0.44567 0.45335 0.45565 Eigenvalues --- 0.46207 0.46504 0.46630 0.46959 0.48915 Eigenvalues --- 0.49169 0.50946 0.51491 0.52096 0.52162 Eigenvalues --- 0.53384 0.53817 0.54329 0.55530 0.56550 Eigenvalues --- 0.59910 0.65687 1.26319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.81948300D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.30745203D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06309 0.00000 0.00000 0.00005 0.00005 -3.06303 D80 0.07790 0.00000 0.00000 0.00005 0.00005 0.07795 D81 0.09099 0.00000 0.00000 0.00005 0.00005 0.09105 D82 -3.05120 0.00000 0.00000 0.00005 0.00005 -3.05115 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.986618D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184791 5.343186 7.723523 2 9 0 -0.332771 7.422853 1.451160 3 9 0 2.956464 10.172030 4.812077 4 8 0 2.719885 5.928275 5.038332 5 1 0 1.770018 5.751502 5.008539 6 7 0 5.165562 6.084192 1.616190 7 7 0 4.921305 8.146235 2.518980 8 7 0 4.750160 7.190519 3.460051 9 7 0 1.883255 7.714276 8.752760 10 7 0 -0.100700 9.169684 15.948714 11 6 0 5.167460 7.431744 1.436025 12 6 0 4.895166 5.971170 2.902126 13 6 0 4.418459 7.541075 4.817354 14 6 0 2.919765 7.320820 5.137692 15 6 0 2.017160 8.107179 4.122114 16 6 0 1.204390 7.406625 3.225043 17 6 0 0.443667 8.112387 2.303401 18 6 0 0.410598 9.510709 2.296934 19 6 0 1.250637 10.169619 3.163457 20 6 0 2.056186 9.500040 4.038300 21 6 0 2.568443 7.838158 6.474820 22 6 0 2.205171 7.114602 7.599463 23 6 0 1.744218 5.491290 9.353240 24 6 0 1.633761 6.831453 9.734282 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086627 6.428560 12.150757 27 6 0 0.735374 6.902413 13.404891 28 6 0 0.556610 8.278246 13.604549 29 6 0 0.734861 9.169361 12.537018 30 6 0 1.085656 8.685211 11.287140 31 6 0 0.194130 8.770667 14.897387 32 1 0 5.361697 7.901442 0.481398 33 1 0 4.795003 5.055291 3.466189 34 1 0 1.195815 6.324231 3.179031 35 1 0 -0.316371 10.018570 1.665162 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577271 4.609406 9.956268 38 1 0 1.227806 5.360883 12.019511 39 1 0 0.600447 6.214925 14.232798 40 1 0 0.596727 10.233719 12.693942 41 1 0 1.225568 9.366184 10.455132 42 1 0 4.677849 8.588581 4.957669 43 1 0 5.001605 6.923040 5.505286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071469 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941688 4.256362 0.000000 5 H 2.776670 4.457587 4.581192 0.966635 0.000000 6 N 6.836197 5.661353 5.639523 4.209120 4.811281 7 N 6.514051 5.410068 3.636308 4.014066 4.675816 8 N 5.307632 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636038 4.766688 4.205559 4.229007 10 N 9.355177 14.604258 11.592050 11.725992 11.613397 11 C 7.265743 5.500260 4.878053 4.607348 5.208520 12 C 5.566540 5.616406 5.005368 3.049109 3.775153 13 C 4.273852 5.824038 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045324 2.347293 3.638119 2.787519 2.498044 17 C 6.330696 1.343365 4.104842 4.175088 3.827631 18 C 7.068513 2.372146 3.639330 5.067732 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658663 4.204976 2.869093 2.959778 23 C 1.694703 8.395695 6.633327 4.445370 4.352563 24 C 2.561587 8.533881 6.094022 4.903810 4.849486 25 C 3.994698 9.757141 7.091416 6.362677 6.285010 26 C 4.688753 10.839035 8.447845 7.314671 7.206713 27 C 6.067120 12.012639 9.458335 8.653702 8.537788 28 C 6.771412 12.215873 9.308774 9.142330 9.041470 29 C 6.317567 11.273259 8.100344 8.406858 8.332545 30 C 5.007654 10.017584 6.901956 7.022749 6.963895 31 C 8.196017 13.523878 10.550251 10.566911 10.458877 32 H 8.311786 5.796245 5.449358 5.624785 6.165826 33 H 5.002097 5.996646 5.601130 2.745878 3.466134 34 H 4.753202 2.555207 4.535667 2.436508 2.001206 35 H 8.051010 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635648 37 H 2.427481 9.159727 7.701147 5.218341 5.081492 38 H 4.401324 10.880127 8.836430 7.161362 7.042749 39 H 6.755793 12.872461 10.486156 9.439936 9.309652 40 H 7.151526 11.626051 8.227755 9.036205 8.973979 41 H 4.956442 9.342188 5.957303 6.587407 6.559553 42 H 4.939420 6.225820 2.343432 3.304142 4.062891 43 H 3.918029 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948118 6.042039 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807345 14.331875 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649214 12.061622 16 C 4.475279 3.854998 3.560115 5.577739 12.911369 17 C 5.184797 4.482952 4.553412 6.620056 13.697035 18 C 5.900348 4.717793 5.056473 6.861019 13.665608 19 C 5.866121 4.240664 4.605395 6.137526 12.895301 20 C 5.215635 3.514260 3.595240 5.044303 12.108644 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480511 7.990603 6.830282 2.306854 7.773969 24 C 8.884561 8.037237 7.014760 1.343506 6.862568 25 C 10.305959 9.343187 8.376689 2.437962 5.390933 26 C 11.301920 10.508392 9.462053 3.719417 4.831976 27 C 12.620203 11.729117 10.728531 4.859946 3.508643 28 C 13.029852 11.914606 11.030860 5.061413 2.592649 29 C 12.182522 10.905695 10.120760 4.213869 3.512525 30 C 10.813797 9.585579 8.770749 2.828774 4.834504 31 C 14.433381 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452480 33 H 2.149057 3.235289 2.135708 6.595173 14.025319 34 H 4.273053 4.199362 3.669168 5.785434 13.146952 35 H 6.747838 5.627423 6.073651 7.770597 14.310380 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198246 8.888475 7.676602 3.343991 7.714994 38 H 11.147115 10.566940 9.434983 4.079183 5.631210 39 H 13.417755 12.633816 11.585508 5.824471 3.488062 40 H 12.681064 11.251196 10.572456 4.851356 3.494584 41 H 10.218704 8.839076 8.129418 2.461590 5.654825 42 H 4.204201 2.490411 2.050041 4.793420 11.998970 43 H 3.981910 3.228107 2.077921 4.571241 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975854 4.737649 3.845886 2.404916 18 C 5.262224 5.745080 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580594 2.571670 3.621121 23 C 8.841167 7.195529 5.650438 4.743410 5.855088 24 C 9.039273 7.619397 5.695111 4.798117 5.768094 25 C 10.400923 9.043796 7.012341 6.164793 7.039776 26 C 11.509347 10.012560 8.131273 7.303397 8.254864 27 C 12.774089 11.334865 9.365832 8.561145 9.447984 28 C 13.040302 11.776567 9.626635 8.842445 9.595783 29 C 12.078878 10.971222 8.707090 7.933532 8.578061 30 C 10.736702 9.601399 7.367141 6.560582 7.248409 31 C 14.413015 13.184204 10.998361 10.236347 10.948524 32 H 1.081507 3.131059 4.451974 5.289729 4.948037 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067667 6.713542 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672325 37 H 9.666933 7.913517 6.563191 5.689704 6.816544 38 H 11.481268 9.846253 8.173407 7.352789 8.398459 39 H 13.641688 12.119743 10.246291 9.451095 10.383335 40 H 12.469296 11.511975 9.159509 8.424867 8.945168 41 H 10.031195 9.057593 6.731279 5.943819 6.505293 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496931 5.669809 6.089223 5.470138 4.288868 23 C 6.443192 7.632942 8.229564 7.774561 6.664532 24 C 6.548693 7.633814 7.999293 7.380100 6.304285 25 C 7.851822 8.847351 9.090763 8.413263 7.412852 26 C 8.979914 10.010949 10.346714 9.736220 8.728459 27 C 10.203114 11.171044 11.414702 10.762300 9.809446 28 C 10.436163 11.302929 11.375520 10.633690 9.759848 29 C 9.488972 10.292177 10.250902 9.440878 8.607174 30 C 8.163719 9.024846 9.053229 8.259837 7.358774 31 C 11.795121 12.613647 12.624023 11.864164 11.041694 32 H 5.005560 5.248925 5.513555 5.407299 5.112090 33 H 4.298770 5.443532 6.359317 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298827 8.492485 9.167840 8.784357 7.692204 38 H 9.029302 10.128595 10.602707 10.077408 9.028763 39 H 11.088534 12.080375 12.383985 11.772538 10.809206 40 H 9.900594 10.605980 10.423779 9.553107 8.808430 41 H 7.490963 8.284570 8.200077 7.335848 6.471752 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736673 3.022748 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220265 4.269945 2.798287 29 C 6.471813 5.546467 4.968244 3.758878 2.422719 30 C 5.106328 4.161621 3.791412 2.479557 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228426 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664095 5.294520 6.644904 7.241353 8.686904 34 H 3.877925 4.602575 6.254230 6.589415 7.958681 35 H 6.017404 7.071572 9.156901 8.892212 9.919487 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219148 4.854647 2.718950 2.747662 2.166344 39 H 8.166647 6.883727 5.063788 4.656661 3.406818 40 H 6.950097 6.186250 5.913345 4.627141 3.406991 41 H 4.470018 3.766177 4.061770 2.666666 2.147617 42 H 2.704528 3.907150 6.125393 5.930430 7.121785 43 H 2.774475 3.498902 5.240919 5.406956 6.719443 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514773 13.762907 13.980270 12.975099 11.647441 33 H 9.542517 10.893587 11.451540 10.755941 9.386312 34 H 8.972997 10.252537 10.626296 9.791790 8.445578 35 H 11.171584 12.191712 12.097098 10.955523 9.814580 36 H 6.257554 7.326544 7.312981 6.216658 4.919299 37 H 2.892375 4.226071 5.273717 5.306893 4.315680 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324847 9.473217 9.583812 8.563351 7.278420 43 H 7.728768 8.978024 9.337699 8.526213 7.202065 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870289 4.163016 0.000000 34 H 12.012839 5.207628 3.827117 0.000000 35 H 13.300739 6.174462 7.348740 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833236 37 H 6.606348 10.720660 7.257668 7.001219 10.079056 38 H 4.580096 12.516851 9.272411 8.892871 11.458232 39 H 2.671814 14.649739 11.612877 11.070328 13.162589 40 H 2.675402 13.315055 11.383894 10.304199 11.068605 41 H 4.599145 10.896257 8.953770 7.886444 8.948003 42 H 10.905728 4.580045 3.836974 4.518339 6.150423 43 H 10.711541 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615600 2.223469 0.000000 39 H 8.329291 4.671251 2.453896 0.000000 40 H 6.537297 6.331604 4.959601 4.303347 0.000000 41 H 4.105434 4.795779 4.299968 4.959029 2.482000 42 H 2.687251 7.101648 8.496496 10.406126 8.900109 43 H 3.322580 6.073731 7.688760 9.800056 9.057611 41 42 43 41 H 0.000000 42 H 6.537967 0.000000 43 H 6.687928 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349718858 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000044 0.000026 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2450 2052. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1738 545. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000371 -0.000000013 -0.000000053 2 9 -0.000000786 -0.000000191 0.000000347 3 9 -0.000000594 0.000000141 -0.000000047 4 8 -0.000000080 0.000000121 -0.000000134 5 1 -0.000000079 -0.000000020 0.000000032 6 7 -0.000000615 0.000000439 -0.000000460 7 7 -0.000000685 0.000000412 -0.000000360 8 7 -0.000000473 0.000000373 -0.000000418 9 7 0.000000234 -0.000000055 0.000000065 10 7 0.000001126 -0.000000421 0.000000360 11 6 -0.000000780 0.000000405 -0.000000417 12 6 -0.000000371 0.000000374 -0.000000421 13 6 -0.000000299 0.000000315 -0.000000348 14 6 -0.000000203 0.000000073 -0.000000128 15 6 -0.000000489 0.000000052 0.000000011 16 6 -0.000000480 -0.000000059 0.000000180 17 6 -0.000000711 -0.000000116 0.000000268 18 6 -0.000000902 -0.000000090 0.000000292 19 6 -0.000000830 -0.000000012 0.000000179 20 6 -0.000000618 0.000000003 0.000000031 21 6 -0.000000098 0.000000113 -0.000000052 22 6 0.000000143 -0.000000051 -0.000000006 23 6 0.000000586 -0.000000085 0.000000037 24 6 0.000000527 -0.000000129 0.000000061 25 6 0.000000619 -0.000000192 0.000000124 26 6 0.000000888 -0.000000209 0.000000135 27 6 0.000001005 -0.000000316 0.000000161 28 6 0.000000883 -0.000000293 0.000000259 29 6 0.000000663 -0.000000261 0.000000222 30 6 0.000000510 -0.000000198 0.000000181 31 6 0.000001033 -0.000000369 0.000000303 32 1 -0.000000969 0.000000480 -0.000000450 33 1 -0.000000209 0.000000357 -0.000000437 34 1 -0.000000394 -0.000000043 0.000000114 35 1 -0.000001031 -0.000000179 0.000000399 36 1 -0.000000193 0.000000047 -0.000000029 37 1 0.000000777 -0.000000103 0.000000018 38 1 0.000000979 -0.000000192 0.000000095 39 1 0.000001207 -0.000000314 0.000000201 40 1 0.000000545 -0.000000274 0.000000279 41 1 0.000000324 -0.000000169 0.000000178 42 1 -0.000000401 0.000000309 -0.000000344 43 1 -0.000000129 0.000000342 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001207 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000017 Search for a local minimum. Step number 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= 1.73D-11 DEPred=-4.99D-12 R=-3.47D+00 Trust test=-3.47D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00353 0.00466 0.00482 0.00897 Eigenvalues --- 0.01241 0.01509 0.01532 0.01712 0.01787 Eigenvalues --- 0.01819 0.01863 0.01965 0.02019 0.02061 Eigenvalues --- 0.02063 0.02070 0.02127 0.02133 0.02164 Eigenvalues --- 0.02169 0.02176 0.02201 0.02208 0.02235 Eigenvalues --- 0.02288 0.02323 0.02416 0.02482 0.02503 Eigenvalues --- 0.02571 0.03795 0.04646 0.04930 0.05101 Eigenvalues --- 0.05516 0.06153 0.06407 0.07261 0.07453 Eigenvalues --- 0.07884 0.08212 0.09478 0.12598 0.12885 Eigenvalues --- 0.15561 0.15570 0.15809 0.15957 0.15971 Eigenvalues --- 0.15991 0.16004 0.16007 0.16019 0.16111 Eigenvalues --- 0.16210 0.16650 0.19043 0.20543 0.22040 Eigenvalues --- 0.22609 0.22932 0.23243 0.23453 0.23692 Eigenvalues --- 0.23888 0.24382 0.24519 0.24780 0.24907 Eigenvalues --- 0.25071 0.25155 0.25319 0.25824 0.25917 Eigenvalues --- 0.27100 0.28274 0.31983 0.33327 0.34076 Eigenvalues --- 0.34380 0.34623 0.34959 0.35207 0.35312 Eigenvalues --- 0.35356 0.35375 0.35456 0.35537 0.35660 Eigenvalues --- 0.35837 0.35923 0.36314 0.36582 0.39498 Eigenvalues --- 0.40041 0.40504 0.41010 0.41758 0.42368 Eigenvalues --- 0.43225 0.43664 0.44584 0.45334 0.45547 Eigenvalues --- 0.46204 0.46495 0.46635 0.46939 0.48916 Eigenvalues --- 0.49233 0.50918 0.51507 0.52096 0.52155 Eigenvalues --- 0.53291 0.53811 0.54333 0.55550 0.56554 Eigenvalues --- 0.59922 0.65753 1.26314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-6.52316540D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.58413715D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06303 -0.00000 0.00000 -0.00006 -0.00006 -3.06310 D80 0.07795 -0.00000 0.00000 -0.00006 -0.00006 0.07789 D81 0.09105 -0.00000 0.00000 -0.00007 -0.00007 0.09098 D82 -3.05115 -0.00000 0.00000 -0.00006 -0.00006 -3.05122 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13939 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00001 0.00001 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-8.038843D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184808 5.343186 7.723526 2 9 0 -0.332774 7.422818 1.451167 3 9 0 2.956442 10.172032 4.812073 4 8 0 2.719902 5.928275 5.038335 5 1 0 1.770036 5.751494 5.008543 6 7 0 5.165568 6.084211 1.616187 7 7 0 4.921299 8.146253 2.518976 8 7 0 4.750162 7.190535 3.460048 9 7 0 1.883258 7.714275 8.752761 10 7 0 -0.100701 9.169690 15.948712 11 6 0 5.167456 7.431762 1.436021 12 6 0 4.895176 5.971187 2.902123 13 6 0 4.418461 7.541090 4.817351 14 6 0 2.919769 7.320822 5.137693 15 6 0 2.017156 8.107171 4.122115 16 6 0 1.204391 7.406607 3.225047 17 6 0 0.443660 8.112362 2.303405 18 6 0 0.410578 9.510683 2.296936 19 6 0 1.250612 10.169602 3.163456 20 6 0 2.056170 9.500032 4.038299 21 6 0 2.568446 7.838159 6.474821 22 6 0 2.205178 7.114602 7.599464 23 6 0 1.744230 5.491289 9.353242 24 6 0 1.633766 6.831453 9.734283 25 6 0 1.264326 7.310650 11.076049 26 6 0 1.086556 6.428554 12.150741 27 6 0 0.735303 6.902409 13.404874 28 6 0 0.556610 8.278249 13.604548 29 6 0 0.734931 9.169369 12.537033 30 6 0 1.085725 8.685217 11.287156 31 6 0 0.194130 8.770671 14.897386 32 1 0 5.361687 7.901461 0.481393 33 1 0 4.795021 5.055308 3.466188 34 1 0 1.195826 6.324214 3.179037 35 1 0 -0.316397 10.018536 1.665164 36 1 0 2.580947 8.914993 6.606243 37 1 0 1.577292 4.609405 9.956272 38 1 0 1.227674 5.360871 12.019482 39 1 0 0.600319 6.214916 14.232768 40 1 0 0.596852 10.233732 12.693969 41 1 0 1.225691 9.366195 10.455160 42 1 0 4.677841 8.588598 4.957665 43 1 0 5.001614 6.923061 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071462 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941686 4.256362 0.000000 5 H 2.776668 4.457585 4.581192 0.966635 0.000000 6 N 6.836200 5.661348 5.639522 4.209120 4.811280 7 N 6.514054 5.410069 3.636308 4.014067 4.675817 8 N 5.307635 5.470448 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766687 4.205559 4.229007 10 N 9.355178 14.604254 11.592046 11.725992 11.613398 11 C 7.265746 5.500258 4.878052 4.607348 5.208520 12 C 5.566543 5.616402 5.005367 3.049108 3.775151 13 C 4.273856 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529039 16 C 5.045319 2.347293 3.638119 2.787518 2.498043 17 C 6.330690 1.343365 4.104842 4.175087 3.827629 18 C 7.068508 2.372146 3.639330 5.067731 4.830368 19 C 6.705315 3.603313 2.372298 4.864446 4.815997 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959778 23 C 1.694703 8.395686 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094021 4.903810 4.849484 25 C 3.994698 9.757134 7.091414 6.362677 6.285009 26 C 4.688753 10.839001 8.447848 7.314671 7.206701 27 C 6.067121 12.012607 9.458336 8.653702 8.537778 28 C 6.771413 12.215868 9.308771 9.142331 9.041471 29 C 6.317568 11.273281 8.100336 8.406858 8.332555 30 C 5.007655 10.017608 6.901948 7.022751 6.963906 31 C 8.196018 13.523873 10.550247 10.566912 10.458878 32 H 8.311788 5.796244 5.449357 5.624785 6.165825 33 H 5.002102 5.996641 5.601130 2.745877 3.466132 34 H 4.753197 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106649 2.222653 3.376111 3.635650 37 H 2.427481 9.159719 7.701146 5.218340 5.081489 38 H 4.401324 10.880070 8.836439 7.161362 7.042727 39 H 6.755793 12.872413 10.486161 9.439936 9.309636 40 H 7.151527 11.626093 8.227742 9.036206 8.973995 41 H 4.956443 9.342239 5.957290 6.587409 6.559574 42 H 4.939423 6.225820 2.343433 3.304142 4.062891 43 H 3.918036 6.718728 3.901164 2.532558 3.473099 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578030 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807347 14.331876 13 C 3.595569 2.429320 1.440551 4.684517 12.123628 14 C 4.355895 3.397813 2.486324 3.781253 11.376277 15 C 4.503836 3.317472 2.957681 4.649213 12.061620 16 C 4.475275 3.854999 3.560114 5.577737 12.911367 17 C 5.184793 4.482953 4.553411 6.620053 13.697031 18 C 5.900344 4.717793 5.056472 6.861017 13.665602 19 C 5.866118 4.240664 4.605394 6.137524 12.895295 20 C 5.215632 3.514260 3.595239 5.044301 12.108640 21 C 5.781669 4.612975 3.777322 2.381982 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480515 7.990606 6.830286 2.306854 7.773971 24 C 8.884564 8.037240 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390934 26 C 11.301935 10.508407 9.462070 3.719419 4.831976 27 C 12.620215 11.729130 10.728546 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182513 10.905682 10.120747 4.213866 3.512525 30 C 10.813787 9.585566 8.770735 2.828771 4.834504 31 C 14.433382 13.265031 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452478 33 H 2.149057 3.235289 2.135708 6.595175 14.025322 34 H 4.273049 4.199363 3.669167 5.785433 13.146951 35 H 6.747833 5.627423 6.073650 7.770594 14.310374 36 H 6.292396 4.772206 4.192588 2.556566 9.723057 37 H 9.198249 8.888477 7.676605 3.343991 7.714998 38 H 11.147142 10.566968 9.435015 4.079187 5.631210 39 H 13.417775 12.633837 11.585531 5.824473 3.488062 40 H 12.681046 11.251172 10.572433 4.851353 3.494584 41 H 10.218683 8.839049 8.129391 2.461584 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998969 43 H 3.981911 3.228107 2.077921 4.571245 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786002 2.563214 1.569858 0.000000 16 C 4.348233 3.973237 3.589397 2.570623 1.398610 17 C 4.850755 4.975851 4.737649 3.845886 2.404916 18 C 5.262222 5.745077 5.127857 4.377378 2.807529 19 C 5.081482 5.565773 4.436182 3.846979 2.400049 20 C 4.552987 4.669433 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845708 5.532495 3.580596 2.571670 3.621120 23 C 8.841171 7.195533 5.650443 4.743410 5.855085 24 C 9.039275 7.619401 5.695115 4.798117 5.768092 25 C 10.400925 9.043799 7.012344 6.164793 7.039773 26 C 11.509361 10.012577 8.131293 7.303400 8.254854 27 C 12.774100 11.334880 9.365849 8.561148 9.447975 28 C 13.040302 11.776569 9.626636 8.842444 9.595781 29 C 12.078866 10.971212 8.707076 7.933529 8.578066 30 C 10.736691 9.601388 7.367125 6.560578 7.248415 31 C 14.413015 13.184206 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382758 4.178594 34 H 4.476451 3.726459 3.814477 2.793124 2.177823 35 H 6.067664 6.713539 6.204265 5.459752 3.890423 36 H 5.968349 5.267082 2.909330 2.193814 2.672327 37 H 9.666936 7.913521 6.563195 5.689704 6.816541 38 H 11.481294 9.846283 8.173443 7.352796 8.398444 39 H 13.641707 12.119765 10.246317 9.451099 10.383321 40 H 12.469276 11.511955 9.159482 8.424862 8.945178 41 H 10.031172 9.057570 6.731246 5.943813 6.505307 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773776 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669807 6.089221 5.470136 4.288867 23 C 6.443187 7.632935 8.229558 7.774556 6.664529 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851818 8.847345 9.090757 8.413259 7.412850 26 C 8.979894 10.010921 10.346688 9.736203 8.728450 27 C 10.203095 11.171019 11.414677 10.762283 9.809438 28 C 10.436160 11.302924 11.375514 10.633685 9.759844 29 C 9.488984 10.292193 10.250917 9.440886 8.607177 30 C 8.163733 9.024865 9.053247 8.259848 7.358778 31 C 11.795118 12.613643 12.624017 11.864159 11.041691 32 H 5.005560 5.248923 5.513553 5.407297 5.112089 33 H 4.298766 5.443527 6.359313 6.229806 5.252066 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950016 4.870998 4.861633 3.898284 2.685516 37 H 7.298821 8.492479 9.167834 8.784353 7.692201 38 H 9.029268 10.128550 10.602665 10.077381 9.028751 39 H 11.088506 12.080337 12.383948 11.772514 10.809195 40 H 9.900617 10.606012 10.423809 9.553125 8.808436 41 H 7.490993 8.284611 8.200117 7.335873 6.471763 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033163 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422799 28 C 7.421198 6.335052 5.220267 4.269945 2.798288 29 C 6.471809 5.546465 4.968247 3.758878 2.422719 30 C 5.106323 4.161619 3.791415 2.479558 1.402105 31 C 8.800373 7.748970 6.625307 5.700066 4.228427 32 H 6.612668 7.826215 9.879506 10.032861 11.374716 33 H 4.664094 5.294522 6.644909 7.241357 8.686908 34 H 3.877925 4.602574 6.254224 6.589411 7.958678 35 H 6.017405 7.071569 9.156893 8.892206 9.919480 36 H 1.084896 2.090239 4.468540 3.875942 4.928141 37 H 4.850540 3.496397 1.081311 2.233823 2.940847 38 H 6.219156 4.854652 2.718947 2.747663 2.166344 39 H 8.166651 6.883729 5.063787 4.656661 3.406818 40 H 6.950090 6.186247 5.913349 4.627141 3.406991 41 H 4.470010 3.766174 4.061773 2.666666 2.147617 42 H 2.704528 3.907152 6.125398 5.930433 7.121788 43 H 2.774476 3.498905 5.240927 5.406962 6.719449 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514786 13.762918 13.980269 12.975088 11.647430 33 H 9.542535 10.893603 11.451543 10.755932 9.386302 34 H 8.972976 10.252519 10.626294 9.791804 8.445594 35 H 11.171552 12.191682 12.097092 10.955542 9.814602 36 H 6.257559 7.326547 7.312979 6.216651 4.919292 37 H 2.892373 4.226071 5.273721 5.306899 4.315686 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324870 9.473236 9.583812 8.563332 7.278399 43 H 7.728799 8.978050 9.337703 8.526195 7.202044 31 32 33 34 35 31 C 0.000000 32 H 15.338840 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012837 5.207628 3.827112 0.000000 35 H 13.300733 6.174460 7.348736 4.269267 0.000000 36 H 8.629066 6.802466 5.446030 4.514027 5.833238 37 H 6.606352 10.720662 7.257672 7.001214 10.079049 38 H 4.580096 12.516875 9.272442 8.892835 11.458181 39 H 2.671814 14.649757 11.612901 11.070300 13.162544 40 H 2.675402 13.315034 11.383877 10.304224 11.068643 41 H 4.599145 10.896235 8.953748 7.886476 8.948051 42 H 10.905727 4.580045 3.836975 4.518338 6.150423 43 H 10.711544 5.130924 2.772921 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615609 2.223460 0.000000 39 H 8.329297 4.671249 2.453895 0.000000 40 H 6.537286 6.331612 4.959600 4.303347 0.000000 41 H 4.105419 4.795786 4.299968 4.959029 2.482000 42 H 2.687249 7.101652 8.496537 10.406156 8.900075 43 H 3.322580 6.073738 7.688814 9.800095 9.057576 41 42 43 41 H 0.000000 42 H 6.537924 0.000000 43 H 6.687883 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2351125427 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000055 -0.000032 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1772. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2784 114. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1772. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3208 998. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000044 2 9 -0.000000752 -0.000000162 0.000000376 3 9 -0.000000579 0.000000113 -0.000000087 4 8 -0.000000168 0.000000016 -0.000000089 5 1 0.000000029 0.000000014 0.000000028 6 7 -0.000000571 0.000000401 -0.000000429 7 7 -0.000000748 0.000000365 -0.000000438 8 7 -0.000000428 0.000000328 -0.000000313 9 7 0.000000268 -0.000000097 0.000000014 10 7 0.000001124 -0.000000416 0.000000381 11 6 -0.000000747 0.000000513 -0.000000466 12 6 -0.000000441 0.000000374 -0.000000468 13 6 -0.000000283 0.000000261 -0.000000305 14 6 -0.000000187 0.000000195 -0.000000109 15 6 -0.000000445 0.000000077 0.000000071 16 6 -0.000000557 -0.000000018 0.000000083 17 6 -0.000000763 -0.000000192 0.000000217 18 6 -0.000000872 -0.000000112 0.000000269 19 6 -0.000000754 -0.000000008 0.000000240 20 6 -0.000000708 0.000000053 0.000000053 21 6 -0.000000099 -0.000000010 -0.000000068 22 6 0.000000150 0.000000074 -0.000000026 23 6 0.000000590 -0.000000070 0.000000034 24 6 0.000000451 -0.000000119 0.000000074 25 6 0.000000649 -0.000000179 0.000000134 26 6 0.000000897 -0.000000228 0.000000107 27 6 0.000001038 -0.000000286 0.000000234 28 6 0.000000895 -0.000000313 0.000000240 29 6 0.000000611 -0.000000242 0.000000211 30 6 0.000000512 -0.000000213 0.000000179 31 6 0.000001022 -0.000000373 0.000000295 32 1 -0.000000964 0.000000478 -0.000000459 33 1 -0.000000217 0.000000383 -0.000000421 34 1 -0.000000399 -0.000000023 0.000000123 35 1 -0.000001052 -0.000000184 0.000000401 36 1 -0.000000180 0.000000055 -0.000000054 37 1 0.000000780 -0.000000125 0.000000029 38 1 0.000001001 -0.000000188 0.000000103 39 1 0.000001223 -0.000000303 0.000000199 40 1 0.000000531 -0.000000297 0.000000275 41 1 0.000000296 -0.000000177 0.000000168 42 1 -0.000000383 0.000000316 -0.000000344 43 1 -0.000000146 0.000000361 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001223 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000026 Search for a local minimum. Step number 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= 7.28D-12 DEPred=-8.04D-12 R=-9.05D-01 Trust test=-9.05D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00353 0.00468 0.00495 0.00890 Eigenvalues --- 0.01237 0.01510 0.01533 0.01712 0.01787 Eigenvalues --- 0.01818 0.01870 0.01956 0.02018 0.02060 Eigenvalues --- 0.02064 0.02077 0.02127 0.02133 0.02169 Eigenvalues --- 0.02170 0.02178 0.02201 0.02207 0.02260 Eigenvalues --- 0.02288 0.02323 0.02416 0.02482 0.02503 Eigenvalues --- 0.02571 0.03805 0.04644 0.04929 0.05126 Eigenvalues --- 0.05516 0.06141 0.06406 0.07266 0.07454 Eigenvalues --- 0.07888 0.08211 0.09474 0.12597 0.12917 Eigenvalues --- 0.15547 0.15609 0.15798 0.15960 0.15969 Eigenvalues --- 0.15991 0.16004 0.16007 0.16018 0.16109 Eigenvalues --- 0.16216 0.16723 0.19043 0.20487 0.22039 Eigenvalues --- 0.22615 0.22926 0.23232 0.23468 0.23692 Eigenvalues --- 0.23889 0.24383 0.24526 0.24777 0.24907 Eigenvalues --- 0.25071 0.25162 0.25325 0.25831 0.25945 Eigenvalues --- 0.27080 0.28263 0.31981 0.33326 0.34036 Eigenvalues --- 0.34369 0.34625 0.34959 0.35205 0.35314 Eigenvalues --- 0.35357 0.35377 0.35456 0.35538 0.35661 Eigenvalues --- 0.35838 0.35925 0.36286 0.36587 0.39482 Eigenvalues --- 0.40042 0.40559 0.41003 0.41758 0.42368 Eigenvalues --- 0.43260 0.43682 0.44569 0.45335 0.45562 Eigenvalues --- 0.46208 0.46507 0.46631 0.46973 0.48919 Eigenvalues --- 0.49193 0.50926 0.51486 0.52068 0.52149 Eigenvalues --- 0.53378 0.53835 0.54345 0.55550 0.56548 Eigenvalues --- 0.59909 0.65681 1.26324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.29678490D-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: 0.43953 0.56047 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 -0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 -0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 -0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 -0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 -0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 -0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 -0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 -0.00000 0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 -0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 0.00000 2.63792 R25 2.62272 -0.00000 -0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 -0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 -0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 -0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 -0.00000 0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 0.00000 2.05016 R33 2.64118 -0.00000 -0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 -0.00000 0.00000 2.04338 R35 2.78146 0.00000 -0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 0.00000 -0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 -0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 0.00000 2.05023 R40 2.64881 0.00000 -0.00000 0.00000 0.00000 2.64881 R41 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 0.00000 2.61824 R45 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 0.00000 2.04888 A1 1.55379 0.00000 -0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 -0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 -0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 -0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 -0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 -0.00000 0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 -0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12041 0.00000 0.00000 -0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 -0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 -0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 -0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 -0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 -0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 -0.00000 0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 -0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 -0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 0.00000 2.09227 A28 2.12067 -0.00000 -0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 -0.00000 0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 0.00000 2.08259 A31 2.13207 -0.00000 -0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 -0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 -0.00000 0.00000 2.15320 A39 2.12876 -0.00000 -0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 -0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 -0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 0.00000 1.96466 A47 2.19018 -0.00000 -0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 -0.00000 0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 0.00000 2.10036 A51 2.23671 0.00000 -0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 -0.00000 0.00000 2.00008 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 -0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 -0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 -0.00000 0.00000 -0.00000 2.10690 A59 2.10605 0.00000 -0.00000 0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 0.00000 2.07021 A61 2.09072 -0.00000 -0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 -0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 0.00000 2.09349 A65 2.09330 -0.00000 -0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 -0.00000 0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 -0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 -0.00000 0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 0.00000 2.10070 A73 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 -0.00000 0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 -0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 -0.00000 0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 -0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 -0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 -0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 -0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 -0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 -0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 -0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 -0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 -0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 -0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 -0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 -0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 -0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 -0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 -0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 -0.00000 0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 -0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 -0.00000 0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 -0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 -0.00000 0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 -0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 -0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 -0.00000 0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 -0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 -0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10804 0.00000 0.00000 -0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 -0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 -0.00000 0.00000 -1.94749 D48 1.20700 0.00000 0.00000 -0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 -0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 -0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 -0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 -0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 -0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 -0.00000 0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 -0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 -0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 -0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 -0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 -0.00000 0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 -0.00000 0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 -0.00000 0.00000 0.00814 D76 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 -0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 -0.00000 0.00000 0.00676 D79 -3.06310 0.00000 0.00004 0.00000 0.00004 -3.06306 D80 0.07789 0.00000 0.00003 0.00000 0.00003 0.07792 D81 0.09098 0.00000 0.00004 0.00000 0.00004 0.09102 D82 -3.05122 0.00000 0.00004 0.00000 0.00004 -3.05118 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D90 3.13939 0.00000 -0.00000 0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 -0.00000 0.00000 -3.14035 D93 3.13322 0.00000 -0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 -0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 -0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 -0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 -0.00000 0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 -0.00000 0.00000 0.00048 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=-9.279033D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184800 5.343186 7.723524 2 9 0 -0.332774 7.422838 1.451165 3 9 0 2.956456 10.172031 4.812075 4 8 0 2.719894 5.928275 5.038333 5 1 0 1.770027 5.751498 5.008542 6 7 0 5.165565 6.084200 1.616188 7 7 0 4.921301 8.146243 2.518977 8 7 0 4.750161 7.190526 3.460049 9 7 0 1.883257 7.714276 8.752760 10 7 0 -0.100702 9.169687 15.948712 11 6 0 5.167458 7.431752 1.436023 12 6 0 4.895171 5.971177 2.902124 13 6 0 4.418461 7.541082 4.817352 14 6 0 2.919768 7.320821 5.137692 15 6 0 2.017159 8.107176 4.122115 16 6 0 1.204389 7.406617 3.225046 17 6 0 0.443663 8.112376 2.303405 18 6 0 0.410589 9.510698 2.296936 19 6 0 1.250627 10.169612 3.163458 20 6 0 2.056180 9.500036 4.038300 21 6 0 2.568445 7.838159 6.474820 22 6 0 2.205175 7.114602 7.599463 23 6 0 1.744224 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086596 6.428557 12.150750 27 6 0 0.735342 6.902411 13.404884 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734891 9.169365 12.537024 30 6 0 1.085686 8.685214 11.287147 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361691 7.901450 0.481395 33 1 0 4.795013 5.055298 3.466188 34 1 0 1.195819 6.324224 3.179035 35 1 0 -0.316384 10.018556 1.665165 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577281 4.609405 9.956270 38 1 0 1.227748 5.360878 12.019498 39 1 0 0.600390 6.214921 14.232784 40 1 0 0.596781 10.233724 12.693953 41 1 0 1.225622 9.366189 10.455144 42 1 0 4.677846 8.588588 4.957667 43 1 0 5.001610 6.923049 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071465 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661353 5.639523 4.209120 4.811281 7 N 6.514052 5.410069 3.636308 4.014066 4.675816 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766688 4.205559 4.229006 10 N 9.355177 14.604253 11.592049 11.725992 11.613397 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566542 5.616406 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045321 2.347293 3.638119 2.787519 2.498044 17 C 6.330693 1.343365 4.104842 4.175088 3.827630 18 C 7.068511 2.372146 3.639330 5.067731 4.830369 19 C 6.705317 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959777 23 C 1.694703 8.395689 6.633327 4.445370 4.352561 24 C 2.561587 8.533876 6.094022 4.903810 4.849484 25 C 3.994698 9.757136 7.091415 6.362677 6.285009 26 C 4.688753 10.839018 8.447847 7.314671 7.206707 27 C 6.067120 12.012622 9.458336 8.653702 8.537783 28 C 6.771413 12.215868 9.308773 9.142331 9.041470 29 C 6.317567 11.273266 8.100341 8.406858 8.332549 30 C 5.007655 10.017592 6.901953 7.022750 6.963899 31 C 8.196017 13.523872 10.550250 10.566912 10.458877 32 H 8.311787 5.796245 5.449356 5.624785 6.165825 33 H 5.002100 5.996646 5.601130 2.745878 3.466134 34 H 4.753199 2.555207 4.535667 2.436507 2.001205 35 H 8.051007 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159722 7.701147 5.218341 5.081490 38 H 4.401324 10.880100 8.836434 7.161362 7.042739 39 H 6.755793 12.872437 10.486159 9.439936 9.309644 40 H 7.151526 11.626067 8.227750 9.036206 8.973985 41 H 4.956442 9.342208 5.957297 6.587408 6.559561 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918033 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042040 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061620 16 C 4.475278 3.854998 3.560115 5.577737 12.911366 17 C 5.184797 4.482952 4.553412 6.620053 13.697031 18 C 5.900348 4.717793 5.056473 6.861017 13.665603 19 C 5.866120 4.240664 4.605395 6.137524 12.895297 20 C 5.215634 3.514260 3.595240 5.044302 12.108641 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990604 6.830284 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862569 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301927 10.508399 9.462061 3.719418 4.831976 27 C 12.620209 11.729123 10.728538 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182519 10.905690 10.120755 4.213867 3.512525 30 C 10.813793 9.585574 8.770743 2.828773 4.834504 31 C 14.433382 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669168 5.785432 13.146949 35 H 6.747837 5.627423 6.073651 7.770594 14.310374 36 H 6.292397 4.772207 4.192588 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147127 10.566953 9.434998 4.079185 5.631210 39 H 13.417764 12.633826 11.585519 5.824472 3.488062 40 H 12.681057 11.251186 10.572446 4.851355 3.494584 41 H 10.218696 8.839064 8.129407 2.461587 5.654825 42 H 4.204201 2.490410 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975854 4.737649 3.845886 2.404916 18 C 5.262223 5.745080 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621120 23 C 8.841169 7.195531 5.650441 4.743410 5.855086 24 C 9.039274 7.619399 5.695113 4.798117 5.768092 25 C 10.400924 9.043798 7.012343 6.164793 7.039774 26 C 11.509353 10.012568 8.131282 7.303398 8.254858 27 C 12.774094 11.334872 9.365840 8.561146 9.447979 28 C 13.040303 11.776569 9.626636 8.842445 9.595781 29 C 12.078873 10.971218 8.707085 7.933531 8.578062 30 C 10.736697 9.601395 7.367134 6.560580 7.248410 31 C 14.413015 13.184205 10.998361 10.236347 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067666 6.713542 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689704 6.816543 38 H 11.481280 9.846267 8.173423 7.352792 8.398452 39 H 13.641697 12.119753 10.246303 9.451096 10.383328 40 H 12.469287 11.511967 9.159498 8.424865 8.945172 41 H 10.031185 9.057583 6.731266 5.943816 6.505298 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669807 6.089221 5.470136 4.288867 23 C 6.443189 7.632938 8.229560 7.774558 6.664530 24 C 6.548690 7.633810 7.999289 7.380097 6.304283 25 C 7.851819 8.847346 9.090759 8.413260 7.412851 26 C 8.979904 10.010935 10.346701 9.736211 8.728454 27 C 10.203104 11.171031 11.414689 10.762292 9.809442 28 C 10.436160 11.302925 11.375515 10.633687 9.759845 29 C 9.488975 10.292182 10.250906 9.440880 8.607175 30 C 8.163723 9.024852 9.053235 8.259841 7.358775 31 C 11.795118 12.613643 12.624018 11.864161 11.041692 32 H 5.005561 5.248924 5.513555 5.407298 5.112089 33 H 4.298770 5.443532 6.359317 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298823 8.492481 9.167837 8.784355 7.692202 38 H 9.029285 10.128574 10.602687 10.077395 9.028757 39 H 11.088520 12.080356 12.383967 11.772526 10.809200 40 H 9.900603 10.605991 10.423790 9.553113 8.808432 41 H 7.490974 8.284586 8.200092 7.335857 6.471756 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471812 5.546466 4.968246 3.758878 2.422719 30 C 5.106326 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374715 33 H 4.664095 5.294521 6.644907 7.241355 8.686907 34 H 3.877925 4.602573 6.254226 6.589412 7.958678 35 H 6.017404 7.071569 9.156896 8.892207 9.919482 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940846 38 H 6.219151 4.854649 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950094 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125396 5.930432 7.121787 43 H 2.774476 3.498904 5.240923 5.406959 6.719446 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514779 13.762912 13.980270 12.975095 11.647437 33 H 9.542526 10.893595 11.451542 10.755937 9.386308 34 H 8.972986 10.252527 10.626294 9.791794 8.445583 35 H 11.171567 12.191697 12.097092 10.955529 9.814587 36 H 6.257556 7.326545 7.312980 6.216655 4.919296 37 H 2.892374 4.226071 5.273719 5.306896 4.315682 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324858 9.473226 9.583813 8.563344 7.278411 43 H 7.728782 8.978037 9.337702 8.526206 7.202057 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012836 5.207629 3.827117 0.000000 35 H 13.300733 6.174462 7.348740 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001216 10.079051 38 H 4.580096 12.516862 9.272425 8.892854 11.458207 39 H 2.671814 14.649747 11.612888 11.070314 13.162566 40 H 2.675402 13.315046 11.383887 10.304208 11.068619 41 H 4.599145 10.896247 8.953761 7.886457 8.948021 42 H 10.905728 4.580045 3.836975 4.518339 6.150423 43 H 10.711544 5.130924 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615604 2.223465 0.000000 39 H 8.329294 4.671250 2.453895 0.000000 40 H 6.537293 6.331607 4.959601 4.303347 0.000000 41 H 4.105427 4.795782 4.299968 4.959029 2.482000 42 H 2.687250 7.101650 8.496514 10.406140 8.900095 43 H 3.322580 6.073735 7.688784 9.800074 9.057596 41 42 43 41 H 0.000000 42 H 6.537949 0.000000 43 H 6.687910 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350444237 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000031 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3262. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2854 1377. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1717 221. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000367 -0.000000014 -0.000000029 2 9 -0.000000771 -0.000000181 0.000000359 3 9 -0.000000558 0.000000159 -0.000000036 4 8 -0.000000080 0.000000104 -0.000000108 5 1 -0.000000074 -0.000000013 0.000000023 6 7 -0.000000595 0.000000444 -0.000000475 7 7 -0.000000699 0.000000379 -0.000000386 8 7 -0.000000456 0.000000373 -0.000000378 9 7 0.000000253 -0.000000050 0.000000041 10 7 0.000001132 -0.000000423 0.000000355 11 6 -0.000000774 0.000000434 -0.000000437 12 6 -0.000000396 0.000000384 -0.000000426 13 6 -0.000000305 0.000000290 -0.000000332 14 6 -0.000000223 0.000000133 -0.000000136 15 6 -0.000000464 -0.000000012 0.000000031 16 6 -0.000000504 -0.000000032 0.000000143 17 6 -0.000000713 -0.000000062 0.000000266 18 6 -0.000000886 -0.000000122 0.000000298 19 6 -0.000000875 -0.000000030 0.000000130 20 6 -0.000000655 0.000000007 0.000000039 21 6 -0.000000086 0.000000048 -0.000000063 22 6 0.000000149 -0.000000017 -0.000000004 23 6 0.000000592 -0.000000099 0.000000015 24 6 0.000000495 -0.000000130 0.000000056 25 6 0.000000632 -0.000000183 0.000000132 26 6 0.000000884 -0.000000222 0.000000137 27 6 0.000001011 -0.000000275 0.000000193 28 6 0.000000888 -0.000000306 0.000000261 29 6 0.000000639 -0.000000264 0.000000251 30 6 0.000000516 -0.000000198 0.000000173 31 6 0.000001027 -0.000000375 0.000000291 32 1 -0.000000966 0.000000478 -0.000000455 33 1 -0.000000214 0.000000353 -0.000000424 34 1 -0.000000398 -0.000000036 0.000000117 35 1 -0.000001017 -0.000000192 0.000000417 36 1 -0.000000194 0.000000061 -0.000000033 37 1 0.000000778 -0.000000115 0.000000025 38 1 0.000000985 -0.000000197 0.000000093 39 1 0.000001210 -0.000000310 0.000000197 40 1 0.000000544 -0.000000282 0.000000276 41 1 0.000000318 -0.000000168 0.000000167 42 1 -0.000000393 0.000000319 -0.000000344 43 1 -0.000000125 0.000000342 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001210 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000010 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= 5.46D-12 DEPred=-9.28D-12 R=-5.88D-01 Trust test=-5.88D-01 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00349 0.00466 0.00482 0.00896 Eigenvalues --- 0.01241 0.01509 0.01532 0.01712 0.01787 Eigenvalues --- 0.01819 0.01862 0.01968 0.02019 0.02062 Eigenvalues --- 0.02064 0.02070 0.02127 0.02133 0.02164 Eigenvalues --- 0.02169 0.02176 0.02201 0.02208 0.02236 Eigenvalues --- 0.02288 0.02324 0.02417 0.02483 0.02504 Eigenvalues --- 0.02571 0.03796 0.04647 0.04931 0.05106 Eigenvalues --- 0.05515 0.06151 0.06408 0.07261 0.07452 Eigenvalues --- 0.07884 0.08212 0.09481 0.12604 0.12888 Eigenvalues --- 0.15562 0.15567 0.15814 0.15955 0.15972 Eigenvalues --- 0.15990 0.16004 0.16007 0.16019 0.16111 Eigenvalues --- 0.16210 0.16650 0.19046 0.20547 0.22041 Eigenvalues --- 0.22609 0.22934 0.23246 0.23441 0.23688 Eigenvalues --- 0.23890 0.24382 0.24528 0.24783 0.24907 Eigenvalues --- 0.25071 0.25156 0.25331 0.25825 0.25923 Eigenvalues --- 0.27115 0.28286 0.31972 0.33335 0.34080 Eigenvalues --- 0.34379 0.34621 0.34960 0.35207 0.35313 Eigenvalues --- 0.35357 0.35376 0.35456 0.35537 0.35664 Eigenvalues --- 0.35843 0.35924 0.36316 0.36578 0.39522 Eigenvalues --- 0.40067 0.40522 0.41021 0.41758 0.42370 Eigenvalues --- 0.43211 0.43661 0.44589 0.45340 0.45550 Eigenvalues --- 0.46200 0.46495 0.46639 0.46939 0.48917 Eigenvalues --- 0.49263 0.50892 0.51530 0.52102 0.52161 Eigenvalues --- 0.53283 0.53819 0.54342 0.55582 0.56559 Eigenvalues --- 0.59926 0.65769 1.26316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.78223849D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.43962738D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 -0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00008 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94749 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89376 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06306 -0.00000 0.00000 -0.00003 -0.00003 -3.06310 D80 0.07792 -0.00000 0.00000 -0.00003 -0.00003 0.07789 D81 0.09102 -0.00000 0.00000 -0.00003 -0.00003 0.09098 D82 -3.05118 -0.00000 0.00000 -0.00003 -0.00003 -3.05121 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13939 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.161564D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184808 5.343186 7.723526 2 9 0 -0.332775 7.422820 1.451168 3 9 0 2.956444 10.172032 4.812074 4 8 0 2.719902 5.928275 5.038335 5 1 0 1.770037 5.751494 5.008543 6 7 0 5.165568 6.084210 1.616187 7 7 0 4.921298 8.146252 2.518976 8 7 0 4.750163 7.190535 3.460047 9 7 0 1.883258 7.714275 8.752761 10 7 0 -0.100701 9.169690 15.948711 11 6 0 5.167456 7.431762 1.436021 12 6 0 4.895177 5.971186 2.902123 13 6 0 4.418462 7.541089 4.817351 14 6 0 2.919770 7.320821 5.137693 15 6 0 2.017157 8.107171 4.122115 16 6 0 1.204390 7.406608 3.225047 17 6 0 0.443660 8.112363 2.303407 18 6 0 0.410578 9.510685 2.296937 19 6 0 1.250613 10.169603 3.163457 20 6 0 2.056171 9.500032 4.038300 21 6 0 2.568447 7.838159 6.474821 22 6 0 2.205178 7.114602 7.599464 23 6 0 1.744230 5.491289 9.353242 24 6 0 1.633765 6.831452 9.734283 25 6 0 1.264325 7.310650 11.076049 26 6 0 1.086559 6.428554 12.150741 27 6 0 0.735305 6.902409 13.404875 28 6 0 0.556609 8.278249 13.604548 29 6 0 0.734928 9.169369 12.537032 30 6 0 1.085723 8.685217 11.287155 31 6 0 0.194129 8.770671 14.897385 32 1 0 5.361687 7.901461 0.481393 33 1 0 4.795022 5.055307 3.466187 34 1 0 1.195825 6.324215 3.179038 35 1 0 -0.316397 10.018538 1.665167 36 1 0 2.580948 8.914993 6.606243 37 1 0 1.577291 4.609405 9.956271 38 1 0 1.227679 5.360872 12.019483 39 1 0 0.600323 6.214917 14.232769 40 1 0 0.596847 10.233731 12.693967 41 1 0 1.225686 9.366194 10.455159 42 1 0 4.677843 8.588597 4.957665 43 1 0 5.001614 6.923060 5.505282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071462 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457585 4.581192 0.966635 0.000000 6 N 6.836201 5.661350 5.639522 4.209120 4.811280 7 N 6.514054 5.410070 3.636308 4.014067 4.675817 8 N 5.307636 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766687 4.205559 4.229006 10 N 9.355178 14.604252 11.592046 11.725992 11.613398 11 C 7.265746 5.500259 4.878052 4.607348 5.208519 12 C 5.566544 5.616404 5.005367 3.049108 3.775152 13 C 4.273856 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529039 16 C 5.045319 2.347293 3.638119 2.787518 2.498043 17 C 6.330690 1.343365 4.104842 4.175087 3.827629 18 C 7.068508 2.372146 3.639330 5.067731 4.830368 19 C 6.705315 3.603313 2.372298 4.864446 4.815997 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959778 23 C 1.694703 8.395685 6.633327 4.445370 4.352560 24 C 2.561587 8.533873 6.094021 4.903810 4.849484 25 C 3.994698 9.757133 7.091414 6.362677 6.285009 26 C 4.688753 10.839001 8.447848 7.314671 7.206702 27 C 6.067121 12.012607 9.458336 8.653702 8.537778 28 C 6.771413 12.215866 9.308771 9.142331 9.041471 29 C 6.317568 11.273278 8.100336 8.406858 8.332554 30 C 5.007655 10.017605 6.901948 7.022751 6.963906 31 C 8.196018 13.523871 10.550247 10.566912 10.458878 32 H 8.311788 5.796245 5.449356 5.624785 6.165825 33 H 5.002102 5.996643 5.601130 2.745878 3.466133 34 H 4.753197 2.555207 4.535667 2.436507 2.001205 35 H 8.051004 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106649 2.222653 3.376111 3.635650 37 H 2.427481 9.159718 7.701146 5.218341 5.081489 38 H 4.401324 10.880070 8.836438 7.161363 7.042728 39 H 6.755793 12.872413 10.486160 9.439936 9.309636 40 H 7.151527 11.626089 8.227743 9.036206 8.973994 41 H 4.956443 9.342234 5.957290 6.587409 6.559573 42 H 4.939424 6.225821 2.343433 3.304142 4.062891 43 H 3.918036 6.718728 3.901164 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123628 14 C 4.355895 3.397812 2.486324 3.781253 11.376277 15 C 4.503837 3.317472 2.957681 4.649212 12.061619 16 C 4.475277 3.854999 3.560115 5.577736 12.911365 17 C 5.184795 4.482953 4.553411 6.620052 13.697029 18 C 5.900346 4.717793 5.056473 6.861015 13.665600 19 C 5.866119 4.240664 4.605395 6.137523 12.895294 20 C 5.215633 3.514260 3.595240 5.044301 12.108639 21 C 5.781669 4.612975 3.777322 2.381983 9.932368 22 C 6.754645 5.852604 4.859782 1.339154 8.902269 23 C 8.480515 7.990606 6.830287 2.306854 7.773971 24 C 8.884565 8.037240 7.014764 1.343506 6.862569 25 C 10.305962 9.343189 8.376692 2.437962 5.390934 26 C 11.301935 10.508407 9.462070 3.719419 4.831976 27 C 12.620216 11.729129 10.728546 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182513 10.905682 10.120748 4.213866 3.512525 30 C 10.813787 9.585567 8.770736 2.828771 4.834504 31 C 14.433382 13.265031 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452478 33 H 2.149057 3.235289 2.135708 6.595175 14.025322 34 H 4.273051 4.199363 3.669168 5.785432 13.146949 35 H 6.747835 5.627424 6.073650 7.770592 14.310371 36 H 6.292396 4.772206 4.192588 2.556567 9.723057 37 H 9.198249 8.888478 7.676606 3.343991 7.714998 38 H 11.147142 10.566968 9.435015 4.079187 5.631210 39 H 13.417775 12.633837 11.585531 5.824473 3.488062 40 H 12.681047 11.251173 10.572434 4.851353 3.494584 41 H 10.218685 8.839050 8.129392 2.461584 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998969 43 H 3.981911 3.228107 2.077921 4.571245 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973238 3.589397 2.570623 1.398610 17 C 4.850756 4.975852 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565774 4.436182 3.846979 2.400049 20 C 4.552987 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845708 5.532496 3.580596 2.571670 3.621119 23 C 8.841171 7.195534 5.650443 4.743410 5.855085 24 C 9.039275 7.619401 5.695115 4.798117 5.768091 25 C 10.400925 9.043800 7.012345 6.164793 7.039772 26 C 11.509361 10.012577 8.131293 7.303400 8.254853 27 C 12.774100 11.334880 9.365849 8.561148 9.447974 28 C 13.040303 11.776570 9.626637 8.842444 9.595780 29 C 12.078867 10.971213 8.707077 7.933529 8.578065 30 C 10.736691 9.601389 7.367126 6.560578 7.248413 31 C 14.413015 13.184206 10.998361 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178595 34 H 4.476452 3.726461 3.814478 2.793124 2.177823 35 H 6.067666 6.713540 6.204265 5.459752 3.890423 36 H 5.968349 5.267082 2.909330 2.193814 2.672326 37 H 9.666936 7.913521 6.563195 5.689704 6.816541 38 H 11.481294 9.846283 8.173442 7.352796 8.398444 39 H 13.641707 12.119765 10.246317 9.451099 10.383321 40 H 12.469277 11.511957 9.159484 8.424862 8.945176 41 H 10.031173 9.057571 6.731248 5.943813 6.505306 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990837 4.258808 2.993474 22 C 4.496929 5.669806 6.089220 5.470135 4.288866 23 C 6.443186 7.632935 8.229557 7.774555 6.664529 24 C 6.548688 7.633807 7.999287 7.380095 6.304282 25 C 7.851817 8.847344 9.090756 8.413258 7.412849 26 C 8.979893 10.010921 10.346687 9.736202 8.728450 27 C 10.203095 11.171018 11.414676 10.762283 9.809437 28 C 10.436159 11.302923 11.375512 10.633684 9.759843 29 C 9.488982 10.292190 10.250914 9.440884 8.607175 30 C 8.163731 9.024862 9.053244 8.259846 7.358777 31 C 11.795116 12.613641 12.624015 11.864158 11.041690 32 H 5.005560 5.248924 5.513554 5.407297 5.112089 33 H 4.298768 5.443529 6.359315 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870998 4.861633 3.898283 2.685516 37 H 7.298821 8.492478 9.167833 8.784352 7.692201 38 H 9.029268 10.128551 10.602665 10.077381 9.028751 39 H 11.088506 12.080336 12.383948 11.772514 10.809194 40 H 9.900615 10.606009 10.423806 9.553122 8.808435 41 H 7.490991 8.284607 8.200113 7.335870 6.471761 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033163 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422799 28 C 7.421198 6.335052 5.220267 4.269945 2.798288 29 C 6.471809 5.546465 4.968247 3.758878 2.422719 30 C 5.106323 4.161619 3.791415 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826215 9.879506 10.032861 11.374716 33 H 4.664095 5.294522 6.644910 7.241358 8.686909 34 H 3.877925 4.602573 6.254224 6.589410 7.958677 35 H 6.017404 7.071568 9.156892 8.892204 9.919478 36 H 1.084896 2.090239 4.468540 3.875943 4.928141 37 H 4.850540 3.496398 1.081311 2.233823 2.940847 38 H 6.219155 4.854652 2.718948 2.747663 2.166344 39 H 8.166651 6.883729 5.063787 4.656661 3.406818 40 H 6.950090 6.186247 5.913348 4.627141 3.406991 41 H 4.470010 3.766174 4.061773 2.666666 2.147617 42 H 2.704528 3.907152 6.125398 5.930434 7.121789 43 H 2.774476 3.498906 5.240927 5.406963 6.719449 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514786 13.762918 13.980269 12.975088 11.647430 33 H 9.542536 10.893604 11.451544 10.755933 9.386303 34 H 8.972976 10.252518 10.626293 9.791802 8.445592 35 H 11.171551 12.191681 12.097089 10.955539 9.814598 36 H 6.257558 7.326547 7.312979 6.216651 4.919292 37 H 2.892373 4.226071 5.273721 5.306899 4.315685 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324870 9.473235 9.583813 8.563333 7.278400 43 H 7.728798 8.978050 9.337704 8.526196 7.202046 31 32 33 34 35 31 C 0.000000 32 H 15.338840 0.000000 33 H 12.870293 4.163016 0.000000 34 H 12.012836 5.207628 3.827114 0.000000 35 H 13.300730 6.174461 7.348738 4.269267 0.000000 36 H 8.629066 6.802466 5.446030 4.514026 5.833237 37 H 6.606352 10.720663 7.257673 7.001214 10.079048 38 H 4.580096 12.516875 9.272442 8.892836 11.458181 39 H 2.671814 14.649756 11.612901 11.070300 13.162543 40 H 2.675402 13.315035 11.383878 10.304221 11.068639 41 H 4.599145 10.896236 8.953750 7.886474 8.948046 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711545 5.130924 2.772921 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615609 2.223460 0.000000 39 H 8.329297 4.671249 2.453895 0.000000 40 H 6.537287 6.331611 4.959600 4.303347 0.000000 41 H 4.105420 4.795786 4.299968 4.959029 2.482000 42 H 2.687249 7.101652 8.496536 10.406156 8.900077 43 H 3.322580 6.073738 7.688813 9.800095 9.057578 41 42 43 41 H 0.000000 42 H 6.537926 0.000000 43 H 6.687886 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350922067 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000029 -0.000017 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2420 2274. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2177 1841. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000370 -0.000000020 -0.000000035 2 9 -0.000000763 -0.000000176 0.000000359 3 9 -0.000000610 0.000000099 -0.000000094 4 8 -0.000000135 0.000000043 -0.000000104 5 1 -0.000000010 0.000000009 0.000000025 6 7 -0.000000586 0.000000407 -0.000000428 7 7 -0.000000722 0.000000398 -0.000000416 8 7 -0.000000440 0.000000324 -0.000000357 9 7 0.000000259 -0.000000114 0.000000040 10 7 0.000001125 -0.000000418 0.000000372 11 6 -0.000000763 0.000000481 -0.000000447 12 6 -0.000000419 0.000000369 -0.000000452 13 6 -0.000000283 0.000000280 -0.000000311 14 6 -0.000000219 0.000000150 -0.000000084 15 6 -0.000000427 0.000000076 0.000000069 16 6 -0.000000545 -0.000000037 0.000000095 17 6 -0.000000769 -0.000000210 0.000000230 18 6 -0.000000895 -0.000000138 0.000000245 19 6 -0.000000745 0.000000072 0.000000268 20 6 -0.000000635 0.000000046 0.000000071 21 6 -0.000000104 0.000000018 -0.000000044 22 6 0.000000156 0.000000043 -0.000000031 23 6 0.000000593 -0.000000061 0.000000016 24 6 0.000000477 -0.000000103 0.000000066 25 6 0.000000641 -0.000000179 0.000000123 26 6 0.000000898 -0.000000219 0.000000110 27 6 0.000001029 -0.000000282 0.000000215 28 6 0.000000895 -0.000000310 0.000000234 29 6 0.000000624 -0.000000256 0.000000216 30 6 0.000000508 -0.000000216 0.000000181 31 6 0.000001022 -0.000000371 0.000000301 32 1 -0.000000964 0.000000481 -0.000000461 33 1 -0.000000215 0.000000379 -0.000000428 34 1 -0.000000399 -0.000000037 0.000000122 35 1 -0.000001064 -0.000000166 0.000000384 36 1 -0.000000186 0.000000045 -0.000000049 37 1 0.000000779 -0.000000115 0.000000023 38 1 0.000000997 -0.000000190 0.000000100 39 1 0.000001221 -0.000000307 0.000000200 40 1 0.000000533 -0.000000295 0.000000275 41 1 0.000000301 -0.000000178 0.000000174 42 1 -0.000000390 0.000000318 -0.000000347 43 1 -0.000000141 0.000000357 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001221 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000021 Search for a local minimum. Step number 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= -7.73D-12 DEPred=-2.16D-12 R= 3.58D+00 Trust test= 3.58D+00 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00356 0.00468 0.00490 0.00889 Eigenvalues --- 0.01237 0.01510 0.01533 0.01712 0.01787 Eigenvalues --- 0.01818 0.01869 0.01956 0.02018 0.02060 Eigenvalues --- 0.02063 0.02076 0.02127 0.02133 0.02168 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02255 Eigenvalues --- 0.02288 0.02324 0.02417 0.02482 0.02504 Eigenvalues --- 0.02570 0.03801 0.04645 0.04930 0.05123 Eigenvalues --- 0.05515 0.06147 0.06406 0.07267 0.07451 Eigenvalues --- 0.07887 0.08210 0.09475 0.12607 0.12925 Eigenvalues --- 0.15548 0.15595 0.15799 0.15955 0.15969 Eigenvalues --- 0.15991 0.16004 0.16007 0.16019 0.16109 Eigenvalues --- 0.16213 0.16704 0.19043 0.20497 0.22039 Eigenvalues --- 0.22616 0.22927 0.23234 0.23457 0.23690 Eigenvalues --- 0.23886 0.24383 0.24532 0.24777 0.24907 Eigenvalues --- 0.25071 0.25159 0.25336 0.25829 0.25943 Eigenvalues --- 0.27081 0.28277 0.31973 0.33330 0.34044 Eigenvalues --- 0.34372 0.34620 0.34959 0.35205 0.35315 Eigenvalues --- 0.35357 0.35378 0.35456 0.35538 0.35662 Eigenvalues --- 0.35843 0.35925 0.36296 0.36584 0.39505 Eigenvalues --- 0.40068 0.40565 0.41013 0.41760 0.42370 Eigenvalues --- 0.43251 0.43684 0.44566 0.45336 0.45554 Eigenvalues --- 0.46207 0.46513 0.46635 0.46982 0.48910 Eigenvalues --- 0.49233 0.50899 0.51486 0.52070 0.52148 Eigenvalues --- 0.53352 0.53826 0.54356 0.55577 0.56547 Eigenvalues --- 0.59911 0.65695 1.26322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-6.56947321D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.26261367D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 -0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00001 -0.00001 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13387 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89376 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06310 0.00000 0.00000 0.00006 0.00006 -3.06304 D80 0.07789 0.00000 0.00000 0.00006 0.00006 0.07795 D81 0.09098 0.00000 0.00000 0.00006 0.00006 0.09105 D82 -3.05121 0.00000 0.00000 0.00006 0.00006 -3.05115 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13939 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00001 -0.00001 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.946215D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184791 5.343186 7.723523 2 9 0 -0.332772 7.422852 1.451160 3 9 0 2.956463 10.172030 4.812077 4 8 0 2.719886 5.928275 5.038332 5 1 0 1.770019 5.751502 5.008539 6 7 0 5.165562 6.084192 1.616191 7 7 0 4.921305 8.146236 2.518980 8 7 0 4.750160 7.190519 3.460051 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100700 9.169684 15.948714 11 6 0 5.167461 7.431744 1.436025 12 6 0 4.895166 5.971170 2.902126 13 6 0 4.418459 7.541076 4.817354 14 6 0 2.919765 7.320820 5.137692 15 6 0 2.017160 8.107179 4.122114 16 6 0 1.204389 7.406624 3.225043 17 6 0 0.443667 8.112387 2.303401 18 6 0 0.410598 9.510709 2.296934 19 6 0 1.250637 10.169618 3.163457 20 6 0 2.056186 9.500039 4.038300 21 6 0 2.568443 7.838158 6.474820 22 6 0 2.205171 7.114602 7.599463 23 6 0 1.744218 5.491290 9.353240 24 6 0 1.633762 6.831454 9.734282 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086626 6.428560 12.150757 27 6 0 0.735373 6.902413 13.404891 28 6 0 0.556610 8.278246 13.604549 29 6 0 0.734862 9.169361 12.537018 30 6 0 1.085657 8.685211 11.287141 31 6 0 0.194130 8.770667 14.897388 32 1 0 5.361697 7.901442 0.481398 33 1 0 4.795004 5.055291 3.466190 34 1 0 1.195815 6.324231 3.179032 35 1 0 -0.316372 10.018569 1.665162 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577271 4.609406 9.956268 38 1 0 1.227804 5.360883 12.019511 39 1 0 0.600445 6.214925 14.232797 40 1 0 0.596729 10.233719 12.693942 41 1 0 1.225570 9.366185 10.455133 42 1 0 4.677848 8.588581 4.957669 43 1 0 5.001605 6.923041 5.505286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071468 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941688 4.256362 0.000000 5 H 2.776670 4.457587 4.581192 0.966635 0.000000 6 N 6.836197 5.661353 5.639523 4.209120 4.811281 7 N 6.514051 5.410069 3.636308 4.014066 4.675816 8 N 5.307631 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636037 4.766688 4.205559 4.229007 10 N 9.355177 14.604258 11.592051 11.725992 11.613397 11 C 7.265742 5.500260 4.878053 4.607348 5.208520 12 C 5.566540 5.616406 5.005368 3.049108 3.775153 13 C 4.273851 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542896 3.622772 2.371065 2.465948 2.529040 16 C 5.045323 2.347293 3.638119 2.787519 2.498044 17 C 6.330695 1.343365 4.104842 4.175088 3.827630 18 C 7.068513 2.372146 3.639330 5.067732 4.830369 19 C 6.705318 3.603313 2.372298 4.864447 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658663 4.204976 2.869093 2.959778 23 C 1.694703 8.395694 6.633327 4.445370 4.352563 24 C 2.561587 8.533881 6.094021 4.903809 4.849486 25 C 3.994698 9.757141 7.091415 6.362676 6.285010 26 C 4.688753 10.839035 8.447845 7.314671 7.206713 27 C 6.067120 12.012638 9.458335 8.653701 8.537788 28 C 6.771412 12.215873 9.308774 9.142330 9.041471 29 C 6.317567 11.273260 8.100344 8.406858 8.332546 30 C 5.007654 10.017585 6.901956 7.022749 6.963896 31 C 8.196017 13.523877 10.550251 10.566911 10.458877 32 H 8.311785 5.796245 5.449358 5.624785 6.165825 33 H 5.002097 5.996646 5.601130 2.745878 3.466134 34 H 4.753201 2.555207 4.535667 2.436508 2.001206 35 H 8.051010 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159727 7.701146 5.218341 5.081492 38 H 4.401323 10.880126 8.836430 7.161361 7.042748 39 H 6.755793 12.872460 10.486157 9.439936 9.309652 40 H 7.151526 11.626052 8.227755 9.036205 8.973979 41 H 4.956442 9.342189 5.957303 6.587407 6.559554 42 H 4.939420 6.225820 2.343432 3.304142 4.062891 43 H 3.918029 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948118 6.042039 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807345 14.331875 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649214 12.061622 16 C 4.475279 3.854998 3.560115 5.577739 12.911369 17 C 5.184797 4.482952 4.553412 6.620056 13.697035 18 C 5.900348 4.717793 5.056473 6.861019 13.665608 19 C 5.866121 4.240664 4.605395 6.137526 12.895301 20 C 5.215635 3.514260 3.595240 5.044303 12.108644 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754643 5.852603 4.859781 1.339154 8.902269 23 C 8.480511 7.990602 6.830282 2.306854 7.773969 24 C 8.884561 8.037237 7.014760 1.343506 6.862568 25 C 10.305958 9.343187 8.376689 2.437962 5.390933 26 C 11.301920 10.508392 9.462053 3.719417 4.831976 27 C 12.620203 11.729117 10.728531 4.859946 3.508643 28 C 13.029852 11.914606 11.030860 5.061413 2.592649 29 C 12.182522 10.905695 10.120760 4.213869 3.512525 30 C 10.813797 9.585579 8.770748 2.828774 4.834504 31 C 14.433381 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452480 33 H 2.149057 3.235289 2.135708 6.595173 14.025319 34 H 4.273053 4.199362 3.669168 5.785434 13.146952 35 H 6.747838 5.627423 6.073651 7.770597 14.310380 36 H 6.292397 4.772207 4.192589 2.556567 9.723060 37 H 9.198245 8.888474 7.676602 3.343991 7.714994 38 H 11.147115 10.566940 9.434984 4.079183 5.631210 39 H 13.417755 12.633816 11.585508 5.824471 3.488062 40 H 12.681064 11.251195 10.572455 4.851356 3.494584 41 H 10.218704 8.839075 8.129418 2.461590 5.654825 42 H 4.204201 2.490410 2.050041 4.793420 11.998970 43 H 3.981910 3.228107 2.077921 4.571241 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973240 3.589397 2.570623 1.398610 17 C 4.850757 4.975855 4.737649 3.845886 2.404916 18 C 5.262224 5.745080 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580594 2.571670 3.621120 23 C 8.841167 7.195529 5.650438 4.743409 5.855088 24 C 9.039272 7.619397 5.695111 4.798117 5.768094 25 C 10.400923 9.043796 7.012341 6.164793 7.039776 26 C 11.509347 10.012560 8.131273 7.303397 8.254863 27 C 12.774088 11.334865 9.365832 8.561145 9.447984 28 C 13.040302 11.776567 9.626635 8.842445 9.595783 29 C 12.078878 10.971222 8.707090 7.933532 8.578062 30 C 10.736702 9.601398 7.367140 6.560582 7.248409 31 C 14.413015 13.184204 10.998360 10.236347 10.948524 32 H 1.081507 3.131059 4.451974 5.289729 4.948037 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067667 6.713542 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672325 37 H 9.666933 7.913517 6.563191 5.689704 6.816544 38 H 11.481268 9.846253 8.173407 7.352789 8.398458 39 H 13.641688 12.119743 10.246291 9.451095 10.383334 40 H 12.469296 11.511974 9.159508 8.424867 8.945169 41 H 10.031194 9.057592 6.731279 5.943819 6.505293 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496931 5.669809 6.089223 5.470138 4.288868 23 C 6.443192 7.632942 8.229564 7.774561 6.664532 24 C 6.548693 7.633813 7.999293 7.380100 6.304285 25 C 7.851822 8.847351 9.090763 8.413264 7.412852 26 C 8.979914 10.010948 10.346714 9.736220 8.728459 27 C 10.203113 11.171043 11.414701 10.762300 9.809446 28 C 10.436163 11.302929 11.375520 10.633690 9.759848 29 C 9.488972 10.292177 10.250902 9.440879 8.607175 30 C 8.163719 9.024846 9.053230 8.259838 7.358774 31 C 11.795121 12.613647 12.624023 11.864165 11.041695 32 H 5.005561 5.248925 5.513555 5.407299 5.112090 33 H 4.298771 5.443532 6.359317 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861631 3.898282 2.685515 37 H 7.298826 8.492485 9.167840 8.784357 7.692204 38 H 9.029301 10.128594 10.602706 10.077408 9.028762 39 H 11.088533 12.080374 12.383985 11.772538 10.809206 40 H 9.900595 10.605980 10.423779 9.553107 8.808430 41 H 7.490963 8.284570 8.200078 7.335848 6.471753 42 H 4.057577 5.019979 5.112657 4.179073 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736673 3.022747 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220265 4.269945 2.798287 29 C 6.471813 5.546467 4.968244 3.758878 2.422719 30 C 5.106328 4.161621 3.791412 2.479557 1.402105 31 C 8.800374 7.748970 6.625304 5.700065 4.228426 32 H 6.612668 7.826214 9.879503 10.032858 11.374715 33 H 4.664094 5.294520 6.644904 7.241353 8.686904 34 H 3.877925 4.602575 6.254229 6.589415 7.958681 35 H 6.017404 7.071572 9.156900 8.892212 9.919487 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496398 1.081311 2.233822 2.940845 38 H 6.219148 4.854647 2.718950 2.747662 2.166344 39 H 8.166647 6.883727 5.063788 4.656661 3.406818 40 H 6.950097 6.186250 5.913345 4.627141 3.406991 41 H 4.470018 3.766177 4.061770 2.666666 2.147617 42 H 2.704528 3.907150 6.125393 5.930430 7.121785 43 H 2.774475 3.498902 5.240919 5.406955 6.719443 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514773 13.762907 13.980270 12.975099 11.647441 33 H 9.542517 10.893587 11.451539 10.755940 9.386311 34 H 8.972996 10.252536 10.626296 9.791790 8.445578 35 H 11.171583 12.191712 12.097098 10.955524 9.814581 36 H 6.257554 7.326544 7.312981 6.216658 4.919299 37 H 2.892375 4.226071 5.273717 5.306893 4.315680 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148699 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324847 9.473217 9.583812 8.563351 7.278419 43 H 7.728768 8.978024 9.337699 8.526213 7.202065 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870289 4.163016 0.000000 34 H 12.012838 5.207629 3.827117 0.000000 35 H 13.300739 6.174462 7.348740 4.269267 0.000000 36 H 8.629069 6.802467 5.446031 4.514025 5.833236 37 H 6.606348 10.720660 7.257667 7.001219 10.079056 38 H 4.580096 12.516851 9.272410 8.892870 11.458231 39 H 2.671814 14.649739 11.612877 11.070327 13.162588 40 H 2.675402 13.315054 11.383894 10.304199 11.068606 41 H 4.599145 10.896257 8.953769 7.886445 8.948004 42 H 10.905728 4.580045 3.836974 4.518339 6.150423 43 H 10.711541 5.130924 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615600 2.223469 0.000000 39 H 8.329292 4.671251 2.453896 0.000000 40 H 6.537298 6.331604 4.959601 4.303347 0.000000 41 H 4.105434 4.795779 4.299968 4.959029 2.482000 42 H 2.687251 7.101648 8.496496 10.406127 8.900109 43 H 3.322580 6.073731 7.688760 9.800056 9.057610 41 42 43 41 H 0.000000 42 H 6.537966 0.000000 43 H 6.687928 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349934917 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000052 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3209 1151. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000024 -0.000000062 2 9 -0.000000773 -0.000000175 0.000000369 3 9 -0.000000576 0.000000158 -0.000000037 4 8 -0.000000054 0.000000140 -0.000000133 5 1 -0.000000104 -0.000000028 0.000000033 6 7 -0.000000614 0.000000454 -0.000000481 7 7 -0.000000681 0.000000394 -0.000000364 8 7 -0.000000477 0.000000391 -0.000000395 9 7 0.000000239 -0.000000022 0.000000034 10 7 0.000001131 -0.000000427 0.000000346 11 6 -0.000000780 0.000000396 -0.000000424 12 6 -0.000000365 0.000000384 -0.000000425 13 6 -0.000000311 0.000000307 -0.000000360 14 6 -0.000000184 0.000000076 -0.000000142 15 6 -0.000000510 0.000000030 0.000000001 16 6 -0.000000486 -0.000000050 0.000000177 17 6 -0.000000689 -0.000000035 0.000000263 18 6 -0.000000874 -0.000000075 0.000000344 19 6 -0.000000903 -0.000000125 0.000000096 20 6 -0.000000645 0.000000024 0.000000015 21 6 -0.000000091 0.000000113 -0.000000076 22 6 0.000000134 -0.000000052 0.000000024 23 6 0.000000583 -0.000000109 0.000000042 24 6 0.000000527 -0.000000141 0.000000059 25 6 0.000000620 -0.000000188 0.000000125 26 6 0.000000883 -0.000000220 0.000000154 27 6 0.000001004 -0.000000321 0.000000165 28 6 0.000000883 -0.000000297 0.000000261 29 6 0.000000661 -0.000000254 0.000000224 30 6 0.000000511 -0.000000181 0.000000174 31 6 0.000001023 -0.000000355 0.000000336 32 1 -0.000000969 0.000000477 -0.000000446 33 1 -0.000000210 0.000000344 -0.000000429 34 1 -0.000000392 -0.000000044 0.000000113 35 1 -0.000001000 -0.000000199 0.000000426 36 1 -0.000000194 0.000000059 -0.000000026 37 1 0.000000774 -0.000000123 0.000000031 38 1 0.000000979 -0.000000204 0.000000093 39 1 0.000001206 -0.000000316 0.000000205 40 1 0.000000546 -0.000000268 0.000000280 41 1 0.000000327 -0.000000165 0.000000170 42 1 -0.000000399 0.000000313 -0.000000340 43 1 -0.000000124 0.000000335 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001206 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000022 Search for a local minimum. Step number 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= -1.23D-11 DEPred=-6.95D-12 R= 1.77D+00 Trust test= 1.77D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00354 0.00465 0.00480 0.00893 Eigenvalues --- 0.01241 0.01508 0.01532 0.01711 0.01787 Eigenvalues --- 0.01819 0.01863 0.01965 0.02019 0.02061 Eigenvalues --- 0.02063 0.02070 0.02127 0.02133 0.02162 Eigenvalues --- 0.02169 0.02176 0.02201 0.02208 0.02236 Eigenvalues --- 0.02289 0.02325 0.02418 0.02483 0.02504 Eigenvalues --- 0.02570 0.03794 0.04648 0.04932 0.05102 Eigenvalues --- 0.05514 0.06152 0.06407 0.07261 0.07445 Eigenvalues --- 0.07877 0.08212 0.09479 0.12599 0.12879 Eigenvalues --- 0.15553 0.15565 0.15809 0.15951 0.15972 Eigenvalues --- 0.15991 0.16004 0.16007 0.16020 0.16111 Eigenvalues --- 0.16210 0.16638 0.19046 0.20548 0.22041 Eigenvalues --- 0.22612 0.22933 0.23243 0.23428 0.23687 Eigenvalues --- 0.23887 0.24383 0.24533 0.24777 0.24907 Eigenvalues --- 0.25071 0.25156 0.25341 0.25824 0.25926 Eigenvalues --- 0.27105 0.28294 0.31965 0.33341 0.34080 Eigenvalues --- 0.34380 0.34618 0.34960 0.35208 0.35313 Eigenvalues --- 0.35356 0.35375 0.35456 0.35538 0.35665 Eigenvalues --- 0.35843 0.35924 0.36318 0.36577 0.39526 Eigenvalues --- 0.40060 0.40520 0.41020 0.41757 0.42370 Eigenvalues --- 0.43205 0.43662 0.44579 0.45336 0.45554 Eigenvalues --- 0.46204 0.46488 0.46638 0.46937 0.48918 Eigenvalues --- 0.49255 0.50878 0.51524 0.52107 0.52157 Eigenvalues --- 0.53257 0.53812 0.54354 0.55595 0.56556 Eigenvalues --- 0.59925 0.65751 1.26314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-8.65308092D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.61379735D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89376 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10156 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00001 -0.00001 0.00676 D79 -3.06304 -0.00000 0.00000 -0.00007 -0.00007 -3.06311 D80 0.07795 -0.00000 0.00000 -0.00007 -0.00007 0.07788 D81 0.09105 -0.00000 0.00000 -0.00007 -0.00007 0.09097 D82 -3.05115 -0.00000 0.00000 -0.00007 -0.00007 -3.05123 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13939 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00001 0.00001 3.13323 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-9.997311D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184810 5.343186 7.723527 2 9 0 -0.332774 7.422814 1.451167 3 9 0 2.956438 10.172032 4.812073 4 8 0 2.719904 5.928275 5.038335 5 1 0 1.770039 5.751493 5.008543 6 7 0 5.165569 6.084213 1.616187 7 7 0 4.921298 8.146255 2.518976 8 7 0 4.750163 7.190538 3.460048 9 7 0 1.883258 7.714275 8.752761 10 7 0 -0.100700 9.169691 15.948712 11 6 0 5.167456 7.431765 1.436021 12 6 0 4.895178 5.971189 2.902123 13 6 0 4.418461 7.541092 4.817351 14 6 0 2.919770 7.320822 5.137693 15 6 0 2.017156 8.107170 4.122115 16 6 0 1.204391 7.406605 3.225047 17 6 0 0.443659 8.112358 2.303405 18 6 0 0.410575 9.510680 2.296936 19 6 0 1.250609 10.169600 3.163456 20 6 0 2.056167 9.500031 4.038299 21 6 0 2.568446 7.838159 6.474821 22 6 0 2.205179 7.114602 7.599465 23 6 0 1.744231 5.491289 9.353243 24 6 0 1.633766 6.831452 9.734283 25 6 0 1.264326 7.310650 11.076049 26 6 0 1.086547 6.428553 12.150739 27 6 0 0.735294 6.902408 13.404872 28 6 0 0.556610 8.278249 13.604548 29 6 0 0.734941 9.169370 12.537035 30 6 0 1.085734 8.685218 11.287158 31 6 0 0.194130 8.770672 14.897386 32 1 0 5.361686 7.901464 0.481393 33 1 0 4.795023 5.055310 3.466187 34 1 0 1.195828 6.324212 3.179037 35 1 0 -0.316400 10.018532 1.665164 36 1 0 2.580946 8.914993 6.606243 37 1 0 1.577294 4.609404 9.956272 38 1 0 1.227657 5.360870 12.019479 39 1 0 0.600303 6.214915 14.232764 40 1 0 0.596869 10.233733 12.693973 41 1 0 1.225707 9.366196 10.455164 42 1 0 4.677840 8.588600 4.957665 43 1 0 5.001615 6.923064 5.505282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071462 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941686 4.256362 0.000000 5 H 2.776668 4.457585 4.581192 0.966635 0.000000 6 N 6.836201 5.661347 5.639522 4.209120 4.811279 7 N 6.514055 5.410069 3.636309 4.014068 4.675817 8 N 5.307636 5.470448 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766687 4.205559 4.229007 10 N 9.355178 14.604254 11.592045 11.725992 11.613399 11 C 7.265746 5.500258 4.878052 4.607348 5.208520 12 C 5.566544 5.616401 5.005367 3.049108 3.775151 13 C 4.273856 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529039 16 C 5.045319 2.347293 3.638119 2.787518 2.498043 17 C 6.330690 1.343365 4.104842 4.175087 3.827629 18 C 7.068508 2.372146 3.639330 5.067731 4.830367 19 C 6.705315 3.603313 2.372298 4.864446 4.815997 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891752 2.394595 2.672378 22 C 1.775872 6.658661 4.204976 2.869093 2.959778 23 C 1.694703 8.395686 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094021 4.903810 4.849485 25 C 3.994698 9.757134 7.091414 6.362677 6.285010 26 C 4.688753 10.838997 8.447848 7.314671 7.206700 27 C 6.067121 12.012604 9.458336 8.653702 8.537777 28 C 6.771413 12.215869 9.308770 9.142331 9.041471 29 C 6.317568 11.273284 8.100335 8.406859 8.332557 30 C 5.007655 10.017612 6.901947 7.022751 6.963908 31 C 8.196018 13.523873 10.550246 10.566912 10.458878 32 H 8.311789 5.796244 5.449357 5.624786 6.165825 33 H 5.002102 5.996640 5.601130 2.745877 3.466131 34 H 4.753197 2.555207 4.535667 2.436506 2.001204 35 H 8.051004 2.604575 4.542915 6.109634 5.808531 36 H 3.763383 6.106650 2.222653 3.376111 3.635650 37 H 2.427481 9.159719 7.701146 5.218341 5.081489 38 H 4.401324 10.880063 8.836440 7.161363 7.042725 39 H 6.755794 12.872408 10.486161 9.439936 9.309634 40 H 7.151527 11.626099 8.227741 9.036207 8.973997 41 H 4.956443 9.342246 5.957288 6.587409 6.559577 42 H 4.939424 6.225820 2.343433 3.304142 4.062891 43 H 3.918037 6.718728 3.901164 2.532558 3.473099 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948120 6.042041 0.000000 10 N 15.578030 14.374480 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807347 14.331876 13 C 3.595569 2.429320 1.440551 4.684517 12.123628 14 C 4.355895 3.397813 2.486324 3.781253 11.376277 15 C 4.503835 3.317472 2.957681 4.649213 12.061619 16 C 4.475274 3.854999 3.560114 5.577737 12.911367 17 C 5.184792 4.482953 4.553410 6.620053 13.697031 18 C 5.900344 4.717793 5.056472 6.861017 13.665602 19 C 5.866117 4.240665 4.605394 6.137524 12.895295 20 C 5.215632 3.514260 3.595239 5.044301 12.108639 21 C 5.781669 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480515 7.990607 6.830287 2.306854 7.773971 24 C 8.884564 8.037240 7.014764 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390934 26 C 11.301936 10.508409 9.462072 3.719420 4.831976 27 C 12.620217 11.729131 10.728548 4.859948 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182511 10.905680 10.120746 4.213866 3.512525 30 C 10.813785 9.585564 8.770733 2.828770 4.834504 31 C 14.433382 13.265031 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452478 33 H 2.149057 3.235289 2.135708 6.595175 14.025322 34 H 4.273048 4.199363 3.669166 5.785433 13.146951 35 H 6.747833 5.627424 6.073650 7.770594 14.310374 36 H 6.292396 4.772207 4.192588 2.556566 9.723056 37 H 9.198249 8.888478 7.676606 3.343991 7.714999 38 H 11.147145 10.566972 9.435020 4.079188 5.631210 39 H 13.417778 12.633840 11.585534 5.824473 3.488062 40 H 12.681044 11.251169 10.572429 4.851352 3.494584 41 H 10.218681 8.839045 8.129387 2.461583 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998968 43 H 3.981911 3.228107 2.077921 4.571245 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786001 2.563214 1.569858 0.000000 16 C 4.348233 3.973236 3.589397 2.570623 1.398610 17 C 4.850754 4.975850 4.737649 3.845886 2.404916 18 C 5.262222 5.745077 5.127857 4.377378 2.807529 19 C 5.081482 5.565773 4.436182 3.846979 2.400049 20 C 4.552987 4.669433 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431361 22 C 6.845708 5.532495 3.580596 2.571670 3.621120 23 C 8.841171 7.195534 5.650443 4.743410 5.855085 24 C 9.039275 7.619401 5.695115 4.798117 5.768092 25 C 10.400925 9.043799 7.012345 6.164793 7.039773 26 C 11.509363 10.012579 8.131296 7.303400 8.254853 27 C 12.774102 11.334882 9.365851 8.561148 9.447974 28 C 13.040302 11.776570 9.626636 8.842444 9.595780 29 C 12.078865 10.971210 8.707074 7.933528 8.578067 30 C 10.736689 9.601386 7.367122 6.560578 7.248416 31 C 14.413014 13.184206 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382758 4.178593 34 H 4.476450 3.726459 3.814477 2.793124 2.177823 35 H 6.067664 6.713538 6.204265 5.459752 3.890423 36 H 5.968349 5.267082 2.909330 2.193814 2.672327 37 H 9.666936 7.913521 6.563195 5.689704 6.816541 38 H 11.481298 9.846287 8.173447 7.352797 8.398442 39 H 13.641710 12.119768 10.246320 9.451099 10.383320 40 H 12.469273 11.511953 9.159479 8.424861 8.945179 41 H 10.031169 9.057566 6.731242 5.943812 6.505309 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773776 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990837 4.258808 2.993474 22 C 4.496930 5.669807 6.089221 5.470136 4.288867 23 C 6.443186 7.632935 8.229557 7.774555 6.664529 24 C 6.548689 7.633808 7.999287 7.380096 6.304282 25 C 7.851818 8.847345 9.090757 8.413258 7.412849 26 C 8.979892 10.010918 10.346685 9.736200 8.728449 27 C 10.203094 11.171016 11.414674 10.762281 9.809437 28 C 10.436160 11.302925 11.375514 10.633684 9.759844 29 C 9.488986 10.292196 10.250919 9.440888 8.607177 30 C 8.163735 9.024868 9.053249 8.259849 7.358778 31 C 11.795118 12.613643 12.624017 11.864159 11.041690 32 H 5.005560 5.248923 5.513553 5.407297 5.112089 33 H 4.298765 5.443526 6.359313 6.229806 5.252065 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950016 4.870999 4.861634 3.898284 2.685517 37 H 7.298821 8.492478 9.167834 8.784352 7.692201 38 H 9.029264 10.128545 10.602660 10.077378 9.028750 39 H 11.088503 12.080333 12.383944 11.772511 10.809193 40 H 9.900621 10.606017 10.423814 9.553127 8.808437 41 H 7.490998 8.284617 8.200122 7.335876 6.471764 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033163 4.736676 3.022747 2.510186 1.401663 27 C 7.229225 5.992357 4.407371 3.779618 2.422799 28 C 7.421197 6.335052 5.220267 4.269945 2.798288 29 C 6.471808 5.546465 4.968247 3.758878 2.422719 30 C 5.106322 4.161619 3.791415 2.479558 1.402105 31 C 8.800373 7.748970 6.625307 5.700066 4.228427 32 H 6.612668 7.826215 9.879506 10.032861 11.374716 33 H 4.664094 5.294522 6.644910 7.241357 8.686909 34 H 3.877926 4.602574 6.254224 6.589411 7.958678 35 H 6.017405 7.071569 9.156892 8.892205 9.919480 36 H 1.084896 2.090239 4.468540 3.875942 4.928141 37 H 4.850540 3.496397 1.081311 2.233823 2.940847 38 H 6.219157 4.854652 2.718947 2.747664 2.166344 39 H 8.166651 6.883729 5.063787 4.656661 3.406818 40 H 6.950089 6.186247 5.913349 4.627141 3.406991 41 H 4.470008 3.766173 4.061774 2.666666 2.147617 42 H 2.704528 3.907152 6.125398 5.930434 7.121788 43 H 2.774476 3.498906 5.240928 5.406963 6.719449 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454118 3.719678 32 H 12.514788 13.762919 13.980269 12.975086 11.647428 33 H 9.542538 10.893605 11.451543 10.755930 9.386300 34 H 8.972974 10.252517 10.626295 9.791806 8.445596 35 H 11.171548 12.191679 12.097091 10.955545 9.814605 36 H 6.257559 7.326547 7.312978 6.216650 4.919290 37 H 2.892373 4.226071 5.273722 5.306900 4.315686 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324873 9.473238 9.583812 8.563329 7.278396 43 H 7.728802 8.978053 9.337703 8.526192 7.202041 31 32 33 34 35 31 C 0.000000 32 H 15.338840 0.000000 33 H 12.870293 4.163016 0.000000 34 H 12.012838 5.207627 3.827110 0.000000 35 H 13.300733 6.174460 7.348735 4.269267 0.000000 36 H 8.629066 6.802466 5.446030 4.514027 5.833239 37 H 6.606353 10.720663 7.257672 7.001214 10.079048 38 H 4.580096 12.516878 9.272446 8.892832 11.458175 39 H 2.671814 14.649759 11.612904 11.070297 13.162539 40 H 2.675403 13.315032 11.383874 10.304228 11.068649 41 H 4.599145 10.896232 8.953745 7.886481 8.948057 42 H 10.905726 4.580045 3.836975 4.518338 6.150423 43 H 10.711544 5.130924 2.772922 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615611 2.223459 0.000000 39 H 8.329297 4.671249 2.453895 0.000000 40 H 6.537285 6.331613 4.959600 4.303347 0.000000 41 H 4.105417 4.795787 4.299968 4.959029 2.482000 42 H 2.687249 7.101652 8.496542 10.406160 8.900070 43 H 3.322579 6.073739 7.688821 9.800100 9.057571 41 42 43 41 H 0.000000 42 H 6.537919 0.000000 43 H 6.687877 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551797 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2351005798 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000061 -0.000036 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1717 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3340 226. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000380 -0.000000042 -0.000000047 2 9 -0.000000749 -0.000000165 0.000000375 3 9 -0.000000514 0.000000158 -0.000000034 4 8 -0.000000196 0.000000009 -0.000000086 5 1 0.000000051 0.000000011 0.000000031 6 7 -0.000000567 0.000000404 -0.000000430 7 7 -0.000000762 0.000000358 -0.000000437 8 7 -0.000000422 0.000000351 -0.000000315 9 7 0.000000277 -0.000000080 -0.000000013 10 7 0.000001121 -0.000000413 0.000000392 11 6 -0.000000742 0.000000510 -0.000000454 12 6 -0.000000447 0.000000363 -0.000000478 13 6 -0.000000289 0.000000258 -0.000000309 14 6 -0.000000167 0.000000229 -0.000000128 15 6 -0.000000438 0.000000024 0.000000083 16 6 -0.000000552 -0.000000012 0.000000088 17 6 -0.000000761 -0.000000164 0.000000226 18 6 -0.000000870 -0.000000112 0.000000265 19 6 -0.000000782 0.000000005 0.000000205 20 6 -0.000000774 0.000000001 0.000000016 21 6 -0.000000102 -0.000000019 -0.000000079 22 6 0.000000141 0.000000079 -0.000000014 23 6 0.000000594 -0.000000085 0.000000032 24 6 0.000000449 -0.000000132 0.000000067 25 6 0.000000644 -0.000000184 0.000000155 26 6 0.000000886 -0.000000240 0.000000133 27 6 0.000001023 -0.000000221 0.000000248 28 6 0.000000881 -0.000000301 0.000000289 29 6 0.000000605 -0.000000275 0.000000270 30 6 0.000000513 -0.000000183 0.000000191 31 6 0.000001058 -0.000000419 0.000000168 32 1 -0.000000965 0.000000478 -0.000000454 33 1 -0.000000217 0.000000382 -0.000000419 34 1 -0.000000399 -0.000000012 0.000000127 35 1 -0.000001043 -0.000000195 0.000000415 36 1 -0.000000178 0.000000057 -0.000000053 37 1 0.000000779 -0.000000122 0.000000029 38 1 0.000000997 -0.000000186 0.000000097 39 1 0.000001223 -0.000000299 0.000000177 40 1 0.000000539 -0.000000310 0.000000264 41 1 0.000000300 -0.000000178 0.000000164 42 1 -0.000000380 0.000000310 -0.000000343 43 1 -0.000000147 0.000000363 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001223 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000025 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= 9.09D-13 DEPred=-1.00D-11 R=-9.10D-02 Trust test=-9.10D-02 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00362 0.00467 0.00488 0.00887 Eigenvalues --- 0.01237 0.01509 0.01533 0.01712 0.01787 Eigenvalues --- 0.01818 0.01869 0.01956 0.02018 0.02060 Eigenvalues --- 0.02063 0.02076 0.02127 0.02133 0.02167 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02255 Eigenvalues --- 0.02288 0.02325 0.02418 0.02483 0.02504 Eigenvalues --- 0.02569 0.03800 0.04647 0.04931 0.05127 Eigenvalues --- 0.05515 0.06150 0.06407 0.07267 0.07450 Eigenvalues --- 0.07885 0.08211 0.09473 0.12601 0.12912 Eigenvalues --- 0.15551 0.15586 0.15797 0.15953 0.15970 Eigenvalues --- 0.15991 0.16004 0.16007 0.16019 0.16109 Eigenvalues --- 0.16214 0.16687 0.19048 0.20507 0.22039 Eigenvalues --- 0.22617 0.22928 0.23234 0.23433 0.23685 Eigenvalues --- 0.23887 0.24383 0.24543 0.24774 0.24907 Eigenvalues --- 0.25071 0.25160 0.25345 0.25828 0.25947 Eigenvalues --- 0.27079 0.28285 0.31963 0.33340 0.34046 Eigenvalues --- 0.34371 0.34618 0.34962 0.35206 0.35314 Eigenvalues --- 0.35357 0.35379 0.35456 0.35538 0.35669 Eigenvalues --- 0.35842 0.35925 0.36294 0.36589 0.39500 Eigenvalues --- 0.40070 0.40552 0.41030 0.41768 0.42371 Eigenvalues --- 0.43233 0.43665 0.44563 0.45336 0.45554 Eigenvalues --- 0.46201 0.46499 0.46634 0.46958 0.48922 Eigenvalues --- 0.49205 0.50895 0.51488 0.52093 0.52163 Eigenvalues --- 0.53320 0.53829 0.54354 0.55598 0.56547 Eigenvalues --- 0.59913 0.65691 1.26322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-8.51211826D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.21827825D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 -0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00001 -0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89376 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10156 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06311 0.00000 0.00000 0.00006 0.00006 -3.06305 D80 0.07788 0.00000 0.00000 0.00005 0.00005 0.07794 D81 0.09097 0.00000 0.00000 0.00006 0.00006 0.09103 D82 -3.05123 0.00000 0.00000 0.00006 0.00006 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13939 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13323 0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.223597D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184796 5.343186 7.723524 2 9 0 -0.332774 7.422845 1.451165 3 9 0 2.956460 10.172030 4.812076 4 8 0 2.719891 5.928275 5.038333 5 1 0 1.770024 5.751499 5.008540 6 7 0 5.165564 6.084197 1.616189 7 7 0 4.921302 8.146240 2.518978 8 7 0 4.750161 7.190523 3.460049 9 7 0 1.883257 7.714276 8.752760 10 7 0 -0.100702 9.169686 15.948712 11 6 0 5.167459 7.431749 1.436023 12 6 0 4.895170 5.971174 2.902124 13 6 0 4.418461 7.541079 4.817352 14 6 0 2.919767 7.320820 5.137692 15 6 0 2.017160 8.107177 4.122115 16 6 0 1.204389 7.406620 3.225045 17 6 0 0.443664 8.112381 2.303405 18 6 0 0.410592 9.510703 2.296937 19 6 0 1.250631 10.169615 3.163459 20 6 0 2.056183 9.500037 4.038301 21 6 0 2.568446 7.838158 6.474820 22 6 0 2.205174 7.114602 7.599463 23 6 0 1.744221 5.491290 9.353240 24 6 0 1.633763 6.831453 9.734282 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086608 6.428558 12.150753 27 6 0 0.735355 6.902412 13.404887 28 6 0 0.556609 8.278247 13.604548 29 6 0 0.734878 9.169363 12.537021 30 6 0 1.085673 8.685213 11.287144 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361693 7.901447 0.481395 33 1 0 4.795010 5.055295 3.466188 34 1 0 1.195817 6.324227 3.179034 35 1 0 -0.316380 10.018562 1.665167 36 1 0 2.580953 8.914992 6.606243 37 1 0 1.577275 4.609406 9.956269 38 1 0 1.227772 5.360881 12.019504 39 1 0 0.600413 6.214923 14.232790 40 1 0 0.596758 10.233722 12.693948 41 1 0 1.225599 9.366187 10.455139 42 1 0 4.677848 8.588585 4.957667 43 1 0 5.001609 6.923045 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071466 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941688 4.256362 0.000000 5 H 2.776669 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209121 4.811281 7 N 6.514052 5.410069 3.636307 4.014066 4.675816 8 N 5.307633 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766688 4.205559 4.229007 10 N 9.355177 14.604253 11.592049 11.725992 11.613397 11 C 7.265744 5.500261 4.878052 4.607348 5.208519 12 C 5.566542 5.616408 5.005368 3.049109 3.775153 13 C 4.273853 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045322 2.347293 3.638119 2.787519 2.498044 17 C 6.330693 1.343365 4.104842 4.175088 3.827630 18 C 7.068511 2.372146 3.639330 5.067732 4.830369 19 C 6.705317 3.603313 2.372298 4.864447 4.815998 20 C 5.556692 4.088412 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959778 23 C 1.694703 8.395690 6.633327 4.445370 4.352562 24 C 2.561587 8.533876 6.094022 4.903810 4.849485 25 C 3.994698 9.757136 7.091415 6.362677 6.285010 26 C 4.688753 10.839023 8.447846 7.314671 7.206710 27 C 6.067120 12.012627 9.458335 8.653702 8.537785 28 C 6.771412 12.215868 9.308773 9.142331 9.041470 29 C 6.317567 11.273261 8.100342 8.406858 8.332547 30 C 5.007654 10.017587 6.901954 7.022750 6.963898 31 C 8.196017 13.523872 10.550250 10.566911 10.458877 32 H 8.311787 5.796246 5.449356 5.624785 6.165825 33 H 5.002100 5.996648 5.601130 2.745879 3.466135 34 H 4.753200 2.555207 4.535667 2.436508 2.001205 35 H 8.051007 2.604575 4.542915 6.109635 5.808532 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159723 7.701147 5.218341 5.081491 38 H 4.401324 10.880110 8.836432 7.161362 7.042743 39 H 6.755793 12.872445 10.486158 9.439936 9.309647 40 H 7.151526 11.626058 8.227752 9.036206 8.973983 41 H 4.956442 9.342197 5.957300 6.587407 6.559558 42 H 4.939421 6.225821 2.343432 3.304142 4.062891 43 H 3.918032 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042040 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123629 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503839 3.317472 2.957682 4.649213 12.061620 16 C 4.475280 3.854998 3.560116 5.577737 12.911366 17 C 5.184798 4.482952 4.553413 6.620053 13.697031 18 C 5.900349 4.717793 5.056474 6.861016 13.665602 19 C 5.866122 4.240664 4.605395 6.137524 12.895296 20 C 5.215635 3.514260 3.595240 5.044301 12.108641 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990604 6.830284 2.306854 7.773969 24 C 8.884563 8.037238 7.014761 1.343506 6.862568 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301925 10.508396 9.462058 3.719418 4.831975 27 C 12.620207 11.729120 10.728535 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182521 10.905692 10.120757 4.213868 3.512525 30 C 10.813795 9.585576 8.770746 2.828773 4.834504 31 C 14.433382 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273054 4.199362 3.669169 5.785432 13.146949 35 H 6.747839 5.627424 6.073652 7.770593 14.310373 36 H 6.292397 4.772206 4.192588 2.556567 9.723059 37 H 9.198248 8.888476 7.676604 3.343991 7.714995 38 H 11.147123 10.566948 9.434993 4.079184 5.631210 39 H 13.417761 12.633822 11.585515 5.824472 3.488062 40 H 12.681060 11.251190 10.572450 4.851355 3.494584 41 H 10.218700 8.839069 8.129412 2.461588 5.654825 42 H 4.204201 2.490411 2.050041 4.793421 11.998971 43 H 3.981910 3.228107 2.077921 4.571243 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563215 1.569858 0.000000 16 C 4.348235 3.973242 3.589398 2.570623 1.398610 17 C 4.850757 4.975856 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127858 4.377378 2.807529 19 C 5.081484 5.565777 4.436182 3.846979 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621119 23 C 8.841169 7.195531 5.650440 4.743410 5.855086 24 C 9.039274 7.619399 5.695113 4.798117 5.768092 25 C 10.400924 9.043798 7.012343 6.164793 7.039774 26 C 11.509351 10.012566 8.131279 7.303398 8.254860 27 C 12.774092 11.334870 9.365837 8.561146 9.447980 28 C 13.040303 11.776569 9.626636 8.842445 9.595781 29 C 12.078875 10.971221 8.707088 7.933531 8.578061 30 C 10.736700 9.601397 7.367137 6.560581 7.248409 31 C 14.413015 13.184205 10.998361 10.236347 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476453 3.726465 3.814478 2.793124 2.177823 35 H 6.067668 6.713544 6.204266 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689704 6.816543 38 H 11.481276 9.846262 8.173417 7.352791 8.398454 39 H 13.641694 12.119750 10.246299 9.451096 10.383330 40 H 12.469291 11.511971 9.159503 8.424866 8.945169 41 H 10.031189 9.057588 6.731272 5.943818 6.505295 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745117 2.395919 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993473 22 C 4.496930 5.669807 6.089221 5.470136 4.288867 23 C 6.443189 7.632939 8.229561 7.774558 6.664530 24 C 6.548690 7.633810 7.999289 7.380097 6.304283 25 C 7.851819 8.847347 9.090759 8.413260 7.412850 26 C 8.979907 10.010939 10.346705 9.736214 8.728455 27 C 10.203107 11.171034 11.414692 10.762294 9.809443 28 C 10.436160 11.302925 11.375515 10.633686 9.759845 29 C 9.488972 10.292177 10.250902 9.440878 8.607173 30 C 8.163720 9.024848 9.053230 8.259837 7.358774 31 C 11.795117 12.613642 12.624018 11.864160 11.041692 32 H 5.005561 5.248925 5.513556 5.407299 5.112090 33 H 4.298772 5.443533 6.359319 6.229810 5.252069 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298823 8.492481 9.167837 8.784355 7.692202 38 H 9.029291 10.128581 10.602694 10.077399 9.028759 39 H 11.088524 12.080362 12.383973 11.772530 10.809202 40 H 9.900598 10.605984 10.423782 9.553108 8.808430 41 H 7.490968 8.284577 8.200084 7.335852 6.471753 42 H 4.057578 5.019980 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169838 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106327 4.161621 3.791413 2.479558 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228426 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294522 6.644907 7.241355 8.686907 34 H 3.877925 4.602574 6.254227 6.589412 7.958679 35 H 6.017403 7.071569 9.156896 8.892207 9.919482 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219150 4.854648 2.718950 2.747662 2.166344 39 H 8.166648 6.883727 5.063788 4.656661 3.406818 40 H 6.950095 6.186250 5.913346 4.627141 3.406991 41 H 4.470016 3.766176 4.061770 2.666666 2.147617 42 H 2.704528 3.907151 6.125395 5.930432 7.121787 43 H 2.774476 3.498904 5.240922 5.406959 6.719446 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514777 13.762910 13.980270 12.975097 11.647439 33 H 9.542523 10.893593 11.451542 10.755940 9.386311 34 H 8.972989 10.252530 10.626294 9.791791 8.445580 35 H 11.171572 12.191700 12.097092 10.955524 9.814582 36 H 6.257555 7.326545 7.312980 6.216657 4.919297 37 H 2.892375 4.226071 5.273718 5.306895 4.315681 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324854 9.473222 9.583813 8.563347 7.278415 43 H 7.728777 8.978032 9.337702 8.526210 7.202061 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012836 5.207629 3.827119 0.000000 35 H 13.300733 6.174463 7.348742 4.269267 0.000000 36 H 8.629068 6.802466 5.446031 4.514025 5.833236 37 H 6.606349 10.720661 7.257670 7.001216 10.079051 38 H 4.580096 12.516858 9.272420 8.892860 11.458215 39 H 2.671814 14.649744 11.612885 11.070319 13.162573 40 H 2.675402 13.315049 11.383891 10.304203 11.068610 41 H 4.599145 10.896251 8.953765 7.886450 8.948011 42 H 10.905728 4.580045 3.836974 4.518340 6.150424 43 H 10.711543 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615602 2.223467 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537295 6.331606 4.959601 4.303347 0.000000 41 H 4.105430 4.795781 4.299968 4.959029 2.482000 42 H 2.687251 7.101650 8.496507 10.406135 8.900102 43 H 3.322580 6.073734 7.688775 9.800067 9.057603 41 42 43 41 H 0.000000 42 H 6.537957 0.000000 43 H 6.687918 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350183523 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000048 0.000028 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1924 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 945 573. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000368 0.000000004 -0.000000049 2 9 -0.000000787 -0.000000191 0.000000347 3 9 -0.000000643 0.000000107 -0.000000082 4 8 -0.000000056 0.000000131 -0.000000138 5 1 -0.000000097 -0.000000014 0.000000029 6 7 -0.000000621 0.000000439 -0.000000458 7 7 -0.000000669 0.000000427 -0.000000357 8 7 -0.000000476 0.000000358 -0.000000430 9 7 0.000000232 -0.000000062 0.000000065 10 7 0.000001128 -0.000000421 0.000000358 11 6 -0.000000786 0.000000398 -0.000000422 12 6 -0.000000362 0.000000375 -0.000000413 13 6 -0.000000296 0.000000321 -0.000000344 14 6 -0.000000235 0.000000036 -0.000000092 15 6 -0.000000475 0.000000088 0.000000011 16 6 -0.000000492 -0.000000070 0.000000163 17 6 -0.000000721 -0.000000136 0.000000260 18 6 -0.000000911 -0.000000107 0.000000283 19 6 -0.000000806 0.000000000 0.000000216 20 6 -0.000000556 0.000000045 0.000000059 21 6 -0.000000100 0.000000116 -0.000000028 22 6 0.000000154 -0.000000058 -0.000000023 23 6 0.000000586 -0.000000080 0.000000024 24 6 0.000000535 -0.000000124 0.000000061 25 6 0.000000622 -0.000000182 0.000000103 26 6 0.000000887 -0.000000218 0.000000157 27 6 0.000001000 -0.000000274 0.000000172 28 6 0.000000881 -0.000000286 0.000000263 29 6 0.000000656 -0.000000288 0.000000251 30 6 0.000000502 -0.000000180 0.000000191 31 6 0.000001040 -0.000000383 0.000000272 32 1 -0.000000967 0.000000481 -0.000000454 33 1 -0.000000209 0.000000359 -0.000000439 34 1 -0.000000395 -0.000000054 0.000000112 35 1 -0.000001041 -0.000000167 0.000000385 36 1 -0.000000196 0.000000041 -0.000000030 37 1 0.000000776 -0.000000110 0.000000023 38 1 0.000000982 -0.000000201 0.000000090 39 1 0.000001212 -0.000000316 0.000000194 40 1 0.000000546 -0.000000284 0.000000270 41 1 0.000000324 -0.000000172 0.000000173 42 1 -0.000000404 0.000000315 -0.000000347 43 1 -0.000000128 0.000000340 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001212 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000016 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= 3.64D-12 DEPred=-6.22D-12 R=-5.85D-01 Trust test=-5.85D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00356 0.00464 0.00481 0.00891 Eigenvalues --- 0.01240 0.01509 0.01532 0.01711 0.01787 Eigenvalues --- 0.01819 0.01866 0.01963 0.02019 0.02061 Eigenvalues --- 0.02064 0.02072 0.02127 0.02133 0.02162 Eigenvalues --- 0.02169 0.02176 0.02201 0.02208 0.02241 Eigenvalues --- 0.02289 0.02326 0.02418 0.02483 0.02504 Eigenvalues --- 0.02569 0.03793 0.04649 0.04933 0.05108 Eigenvalues --- 0.05514 0.06154 0.06406 0.07263 0.07441 Eigenvalues --- 0.07877 0.08212 0.09478 0.12600 0.12885 Eigenvalues --- 0.15550 0.15565 0.15808 0.15949 0.15971 Eigenvalues --- 0.15991 0.16004 0.16007 0.16020 0.16109 Eigenvalues --- 0.16211 0.16641 0.19049 0.20550 0.22041 Eigenvalues --- 0.22617 0.22932 0.23241 0.23419 0.23686 Eigenvalues --- 0.23884 0.24384 0.24539 0.24776 0.24907 Eigenvalues --- 0.25071 0.25155 0.25351 0.25824 0.25933 Eigenvalues --- 0.27095 0.28301 0.31961 0.33343 0.34073 Eigenvalues --- 0.34382 0.34618 0.34961 0.35208 0.35313 Eigenvalues --- 0.35357 0.35379 0.35456 0.35538 0.35667 Eigenvalues --- 0.35845 0.35925 0.36330 0.36583 0.39515 Eigenvalues --- 0.40082 0.40528 0.41039 0.41770 0.42371 Eigenvalues --- 0.43207 0.43674 0.44578 0.45335 0.45538 Eigenvalues --- 0.46201 0.46497 0.46641 0.46951 0.48924 Eigenvalues --- 0.49272 0.50868 0.51495 0.52089 0.52149 Eigenvalues --- 0.53260 0.53826 0.54361 0.55621 0.56553 Eigenvalues --- 0.59923 0.65753 1.26320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-4.71617701D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.55442254D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40450 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00005 -0.00005 -3.06310 D80 0.07794 -0.00000 0.00000 -0.00005 -0.00005 0.07789 D81 0.09103 -0.00000 0.00000 -0.00005 -0.00005 0.09098 D82 -3.05117 -0.00000 0.00000 -0.00005 -0.00005 -3.05122 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13939 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.035325D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184809 5.343186 7.723526 2 9 0 -0.332774 7.422817 1.451167 3 9 0 2.956441 10.172032 4.812073 4 8 0 2.719903 5.928275 5.038335 5 1 0 1.770037 5.751493 5.008543 6 7 0 5.165568 6.084211 1.616187 7 7 0 4.921298 8.146253 2.518976 8 7 0 4.750163 7.190536 3.460048 9 7 0 1.883258 7.714275 8.752761 10 7 0 -0.100700 9.169690 15.948712 11 6 0 5.167456 7.431763 1.436021 12 6 0 4.895177 5.971187 2.902124 13 6 0 4.418461 7.541091 4.817351 14 6 0 2.919769 7.320822 5.137693 15 6 0 2.017156 8.107171 4.122115 16 6 0 1.204390 7.406607 3.225047 17 6 0 0.443660 8.112361 2.303406 18 6 0 0.410577 9.510682 2.296936 19 6 0 1.250611 10.169601 3.163456 20 6 0 2.056169 9.500031 4.038299 21 6 0 2.568446 7.838159 6.474821 22 6 0 2.205178 7.114602 7.599464 23 6 0 1.744231 5.491289 9.353242 24 6 0 1.633766 6.831452 9.734283 25 6 0 1.264326 7.310650 11.076049 26 6 0 1.086553 6.428554 12.150740 27 6 0 0.735300 6.902409 13.404874 28 6 0 0.556610 8.278249 13.604548 29 6 0 0.734934 9.169369 12.537034 30 6 0 1.085728 8.685218 11.287156 31 6 0 0.194130 8.770671 14.897386 32 1 0 5.361687 7.901462 0.481393 33 1 0 4.795022 5.055308 3.466188 34 1 0 1.195826 6.324213 3.179037 35 1 0 -0.316398 10.018535 1.665164 36 1 0 2.580947 8.914993 6.606243 37 1 0 1.577293 4.609404 9.956272 38 1 0 1.227669 5.360871 12.019481 39 1 0 0.600314 6.214916 14.232767 40 1 0 0.596858 10.233732 12.693970 41 1 0 1.225696 9.366195 10.455161 42 1 0 4.677841 8.588599 4.957665 43 1 0 5.001614 6.923062 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071462 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457585 4.581192 0.966635 0.000000 6 N 6.836201 5.661349 5.639522 4.209120 4.811280 7 N 6.514054 5.410070 3.636308 4.014067 4.675817 8 N 5.307635 5.470448 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766687 4.205559 4.229007 10 N 9.355178 14.604254 11.592046 11.725992 11.613398 11 C 7.265746 5.500259 4.878052 4.607348 5.208520 12 C 5.566544 5.616403 5.005367 3.049108 3.775151 13 C 4.273856 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529039 16 C 5.045319 2.347293 3.638119 2.787518 2.498043 17 C 6.330690 1.343365 4.104842 4.175087 3.827629 18 C 7.068508 2.372146 3.639330 5.067731 4.830368 19 C 6.705315 3.603313 2.372298 4.864446 4.815997 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959778 23 C 1.694703 8.395686 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094021 4.903810 4.849485 25 C 3.994698 9.757134 7.091414 6.362677 6.285009 26 C 4.688753 10.839000 8.447848 7.314671 7.206701 27 C 6.067121 12.012606 9.458336 8.653702 8.537778 28 C 6.771413 12.215868 9.308771 9.142331 9.041471 29 C 6.317568 11.273282 8.100336 8.406859 8.332556 30 C 5.007655 10.017609 6.901948 7.022751 6.963907 31 C 8.196018 13.523873 10.550247 10.566912 10.458878 32 H 8.311788 5.796245 5.449357 5.624785 6.165825 33 H 5.002102 5.996641 5.601129 2.745877 3.466132 34 H 4.753197 2.555207 4.535667 2.436507 2.001204 35 H 8.051004 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106649 2.222653 3.376111 3.635650 37 H 2.427481 9.159719 7.701146 5.218340 5.081489 38 H 4.401324 10.880067 8.836439 7.161362 7.042727 39 H 6.755793 12.872411 10.486161 9.439936 9.309635 40 H 7.151527 11.626095 8.227742 9.036206 8.973996 41 H 4.956443 9.342241 5.957289 6.587409 6.559575 42 H 4.939423 6.225820 2.343433 3.304142 4.062891 43 H 3.918036 6.718728 3.901164 2.532558 3.473099 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578030 14.374480 13.543067 7.605000 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807347 14.331876 13 C 3.595569 2.429320 1.440551 4.684517 12.123627 14 C 4.355895 3.397813 2.486324 3.781253 11.376277 15 C 4.503836 3.317472 2.957681 4.649213 12.061619 16 C 4.475275 3.854999 3.560114 5.577737 12.911366 17 C 5.184793 4.482953 4.553411 6.620053 13.697031 18 C 5.900344 4.717793 5.056472 6.861016 13.665602 19 C 5.866118 4.240664 4.605394 6.137524 12.895295 20 C 5.215632 3.514260 3.595239 5.044301 12.108639 21 C 5.781669 4.612975 3.777322 2.381982 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480515 7.990606 6.830286 2.306854 7.773971 24 C 8.884564 8.037240 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390933 26 C 11.301935 10.508408 9.462071 3.719420 4.831975 27 C 12.620216 11.729130 10.728546 4.859947 3.508643 28 C 13.029854 11.914605 11.030861 5.061413 2.592649 29 C 12.182512 10.905681 10.120747 4.213866 3.512525 30 C 10.813786 9.585565 8.770735 2.828771 4.834504 31 C 14.433381 13.265031 12.412371 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452478 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273049 4.199363 3.669167 5.785433 13.146951 35 H 6.747834 5.627424 6.073650 7.770594 14.310374 36 H 6.292396 4.772206 4.192588 2.556566 9.723056 37 H 9.198249 8.888478 7.676605 3.343991 7.714998 38 H 11.147143 10.566970 9.435017 4.079188 5.631209 39 H 13.417776 12.633838 11.585532 5.824473 3.488062 40 H 12.681045 11.251171 10.572432 4.851352 3.494584 41 H 10.218683 8.839048 8.129389 2.461584 5.654824 42 H 4.204201 2.490410 2.050041 4.793422 11.998968 43 H 3.981911 3.228107 2.077921 4.571245 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786002 2.563214 1.569858 0.000000 16 C 4.348234 3.973237 3.589397 2.570623 1.398610 17 C 4.850755 4.975851 4.737649 3.845886 2.404916 18 C 5.262222 5.745077 5.127857 4.377378 2.807529 19 C 5.081482 5.565773 4.436182 3.846979 2.400049 20 C 4.552987 4.669433 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845708 5.532495 3.580596 2.571670 3.621119 23 C 8.841171 7.195533 5.650443 4.743410 5.855085 24 C 9.039275 7.619401 5.695115 4.798117 5.768092 25 C 10.400925 9.043799 7.012344 6.164793 7.039773 26 C 11.509361 10.012578 8.131294 7.303400 8.254853 27 C 12.774101 11.334880 9.365849 8.561148 9.447974 28 C 13.040302 11.776569 9.626636 8.842444 9.595780 29 C 12.078866 10.971211 8.707075 7.933528 8.578066 30 C 10.736690 9.601387 7.367124 6.560578 7.248415 31 C 14.413014 13.184205 10.998361 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382758 4.178594 34 H 4.476451 3.726460 3.814477 2.793124 2.177823 35 H 6.067665 6.713539 6.204265 5.459752 3.890423 36 H 5.968349 5.267082 2.909330 2.193814 2.672327 37 H 9.666936 7.913521 6.563195 5.689704 6.816541 38 H 11.481295 9.846284 8.173444 7.352797 8.398443 39 H 13.641708 12.119766 10.246318 9.451099 10.383321 40 H 12.469275 11.511955 9.159481 8.424861 8.945178 41 H 10.031171 9.057569 6.731245 5.943812 6.505308 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773776 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496929 5.669807 6.089220 5.470136 4.288867 23 C 6.443186 7.632935 8.229558 7.774556 6.664529 24 C 6.548689 7.633808 7.999288 7.380096 6.304282 25 C 7.851818 8.847345 9.090757 8.413259 7.412849 26 C 8.979893 10.010920 10.346687 9.736202 8.728450 27 C 10.203095 11.171018 11.414676 10.762283 9.809437 28 C 10.436160 11.302924 11.375514 10.633685 9.759844 29 C 9.488984 10.292194 10.250917 9.440887 8.607177 30 C 8.163733 9.024866 9.053248 8.259848 7.358778 31 C 11.795118 12.613642 12.624017 11.864159 11.041690 32 H 5.005560 5.248924 5.513554 5.407297 5.112089 33 H 4.298766 5.443527 6.359313 6.229806 5.252066 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950016 4.870998 4.861633 3.898284 2.685516 37 H 7.298821 8.492478 9.167834 8.784353 7.692201 38 H 9.029267 10.128548 10.602663 10.077380 9.028750 39 H 11.088505 12.080335 12.383947 11.772513 10.809194 40 H 9.900618 10.606013 10.423811 9.553125 8.808436 41 H 7.490995 8.284613 8.200118 7.335874 6.471763 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033163 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422799 28 C 7.421197 6.335052 5.220267 4.269945 2.798288 29 C 6.471809 5.546465 4.968247 3.758878 2.422719 30 C 5.106323 4.161619 3.791415 2.479558 1.402105 31 C 8.800372 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826215 9.879506 10.032861 11.374716 33 H 4.664094 5.294522 6.644909 7.241357 8.686909 34 H 3.877925 4.602573 6.254224 6.589411 7.958678 35 H 6.017405 7.071569 9.156893 8.892205 9.919480 36 H 1.084896 2.090239 4.468540 3.875942 4.928141 37 H 4.850540 3.496397 1.081311 2.233823 2.940847 38 H 6.219156 4.854652 2.718947 2.747663 2.166344 39 H 8.166651 6.883729 5.063787 4.656661 3.406818 40 H 6.950090 6.186247 5.913349 4.627141 3.406991 41 H 4.470009 3.766173 4.061773 2.666666 2.147617 42 H 2.704528 3.907152 6.125398 5.930434 7.121788 43 H 2.774476 3.498906 5.240927 5.406962 6.719449 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514787 13.762918 13.980269 12.975088 11.647430 33 H 9.542536 10.893604 11.451543 10.755931 9.386302 34 H 8.972975 10.252518 10.626294 9.791804 8.445594 35 H 11.171550 12.191681 12.097091 10.955543 9.814603 36 H 6.257559 7.326547 7.312979 6.216651 4.919291 37 H 2.892373 4.226071 5.273721 5.306899 4.315686 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324871 9.473236 9.583812 8.563331 7.278398 43 H 7.728800 8.978051 9.337703 8.526194 7.202043 31 32 33 34 35 31 C 0.000000 32 H 15.338840 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012837 5.207628 3.827112 0.000000 35 H 13.300733 6.174461 7.348736 4.269267 0.000000 36 H 8.629066 6.802466 5.446030 4.514027 5.833238 37 H 6.606352 10.720662 7.257672 7.001214 10.079049 38 H 4.580096 12.516876 9.272444 8.892834 11.458178 39 H 2.671814 14.649757 11.612902 11.070299 13.162542 40 H 2.675402 13.315033 11.383876 10.304225 11.068645 41 H 4.599145 10.896234 8.953747 7.886478 8.948053 42 H 10.905726 4.580045 3.836975 4.518338 6.150423 43 H 10.711544 5.130924 2.772921 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615610 2.223459 0.000000 39 H 8.329297 4.671249 2.453895 0.000000 40 H 6.537286 6.331612 4.959600 4.303347 0.000000 41 H 4.105419 4.795787 4.299968 4.959029 2.482000 42 H 2.687249 7.101652 8.496539 10.406158 8.900074 43 H 3.322579 6.073738 7.688816 9.800097 9.057574 41 42 43 41 H 0.000000 42 H 6.537922 0.000000 43 H 6.687881 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551797 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2351118637 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3340 226. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3140 2987. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000377 -0.000000040 -0.000000044 2 9 -0.000000754 -0.000000162 0.000000374 3 9 -0.000000585 0.000000111 -0.000000089 4 8 -0.000000155 0.000000033 -0.000000090 5 1 0.000000009 0.000000006 0.000000027 6 7 -0.000000577 0.000000412 -0.000000432 7 7 -0.000000740 0.000000374 -0.000000435 8 7 -0.000000435 0.000000325 -0.000000311 9 7 0.000000266 -0.000000095 0.000000016 10 7 0.000001123 -0.000000416 0.000000380 11 6 -0.000000751 0.000000494 -0.000000464 12 6 -0.000000431 0.000000378 -0.000000470 13 6 -0.000000287 0.000000266 -0.000000307 14 6 -0.000000182 0.000000186 -0.000000111 15 6 -0.000000452 0.000000066 0.000000067 16 6 -0.000000546 -0.000000020 0.000000099 17 6 -0.000000759 -0.000000187 0.000000219 18 6 -0.000000870 -0.000000110 0.000000276 19 6 -0.000000772 0.000000002 0.000000223 20 6 -0.000000691 0.000000048 0.000000058 21 6 -0.000000099 0.000000003 -0.000000074 22 6 0.000000148 0.000000062 -0.000000013 23 6 0.000000590 -0.000000074 0.000000028 24 6 0.000000454 -0.000000111 0.000000074 25 6 0.000000649 -0.000000176 0.000000133 26 6 0.000000898 -0.000000227 0.000000107 27 6 0.000001037 -0.000000284 0.000000226 28 6 0.000000892 -0.000000308 0.000000249 29 6 0.000000613 -0.000000250 0.000000211 30 6 0.000000512 -0.000000215 0.000000176 31 6 0.000001024 -0.000000374 0.000000292 32 1 -0.000000964 0.000000478 -0.000000457 33 1 -0.000000217 0.000000379 -0.000000421 34 1 -0.000000399 -0.000000025 0.000000121 35 1 -0.000001050 -0.000000183 0.000000403 36 1 -0.000000181 0.000000052 -0.000000052 37 1 0.000000779 -0.000000126 0.000000029 38 1 0.000000999 -0.000000189 0.000000102 39 1 0.000001222 -0.000000308 0.000000200 40 1 0.000000532 -0.000000292 0.000000274 41 1 0.000000297 -0.000000178 0.000000170 42 1 -0.000000383 0.000000317 -0.000000344 43 1 -0.000000143 0.000000358 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001222 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000023 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 DE= 3.64D-12 DEPred=-5.04D-12 R=-7.22D-01 Trust test=-7.22D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00355 0.00468 0.00491 0.00886 Eigenvalues --- 0.01237 0.01511 0.01533 0.01711 0.01787 Eigenvalues --- 0.01819 0.01872 0.01955 0.02019 0.02060 Eigenvalues --- 0.02064 0.02078 0.02127 0.02133 0.02168 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02266 Eigenvalues --- 0.02288 0.02326 0.02419 0.02483 0.02504 Eigenvalues --- 0.02570 0.03802 0.04646 0.04931 0.05130 Eigenvalues --- 0.05514 0.06142 0.06406 0.07268 0.07445 Eigenvalues --- 0.07879 0.08211 0.09474 0.12602 0.12916 Eigenvalues --- 0.15551 0.15592 0.15798 0.15952 0.15970 Eigenvalues --- 0.15992 0.16003 0.16007 0.16019 0.16108 Eigenvalues --- 0.16215 0.16702 0.19048 0.20498 0.22039 Eigenvalues --- 0.22622 0.22926 0.23232 0.23434 0.23686 Eigenvalues --- 0.23886 0.24385 0.24544 0.24773 0.24906 Eigenvalues --- 0.25071 0.25160 0.25356 0.25829 0.25957 Eigenvalues --- 0.27077 0.28292 0.31959 0.33340 0.34040 Eigenvalues --- 0.34373 0.34619 0.34959 0.35206 0.35314 Eigenvalues --- 0.35358 0.35381 0.35457 0.35539 0.35667 Eigenvalues --- 0.35845 0.35926 0.36303 0.36584 0.39501 Eigenvalues --- 0.40071 0.40589 0.41032 0.41767 0.42371 Eigenvalues --- 0.43236 0.43694 0.44566 0.45335 0.45550 Eigenvalues --- 0.46206 0.46508 0.46637 0.46980 0.48923 Eigenvalues --- 0.49227 0.50864 0.51484 0.52067 0.52143 Eigenvalues --- 0.53336 0.53851 0.54379 0.55621 0.56548 Eigenvalues --- 0.59911 0.65691 1.26330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.08745638D-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= 8.28543608D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00001 -0.00001 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13387 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00001 0.00001 -1.94748 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00001 0.00001 0.00676 D79 -3.06310 0.00000 0.00000 0.00008 0.00008 -3.06302 D80 0.07789 0.00000 0.00000 0.00008 0.00008 0.07796 D81 0.09098 0.00000 0.00000 0.00008 0.00008 0.09106 D82 -3.05122 0.00000 0.00000 0.00008 0.00008 -3.05114 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13939 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00001 -0.00001 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00001 -0.00001 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.198106D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184787 5.343186 7.723522 2 9 0 -0.332770 7.422859 1.451157 3 9 0 2.956467 10.172030 4.812078 4 8 0 2.719881 5.928275 5.038331 5 1 0 1.770014 5.751504 5.008537 6 7 0 5.165560 6.084189 1.616192 7 7 0 4.921307 8.146232 2.518981 8 7 0 4.750160 7.190516 3.460052 9 7 0 1.883255 7.714276 8.752760 10 7 0 -0.100699 9.169683 15.948715 11 6 0 5.167462 7.431741 1.436027 12 6 0 4.895164 5.971166 2.902127 13 6 0 4.418458 7.541073 4.817355 14 6 0 2.919763 7.320820 5.137692 15 6 0 2.017161 8.107181 4.122113 16 6 0 1.204390 7.406628 3.225041 17 6 0 0.443669 8.112392 2.303399 18 6 0 0.410603 9.510714 2.296932 19 6 0 1.250642 10.169622 3.163456 20 6 0 2.056189 9.500041 4.038300 21 6 0 2.568442 7.838158 6.474820 22 6 0 2.205169 7.114602 7.599462 23 6 0 1.744215 5.491290 9.353239 24 6 0 1.633761 6.831454 9.734282 25 6 0 1.264325 7.310651 11.076050 26 6 0 1.086641 6.428561 12.150760 27 6 0 0.735389 6.902414 13.404895 28 6 0 0.556610 8.278246 13.604550 29 6 0 0.734848 9.169360 12.537015 30 6 0 1.085642 8.685210 11.287138 31 6 0 0.194130 8.770666 14.897388 32 1 0 5.361700 7.901438 0.481399 33 1 0 4.794998 5.055288 3.466190 34 1 0 1.195813 6.324235 3.179029 35 1 0 -0.316365 10.018576 1.665160 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577266 4.609407 9.956267 38 1 0 1.227832 5.360886 12.019517 39 1 0 0.600473 6.214927 14.232804 40 1 0 0.596703 10.233716 12.693937 41 1 0 1.225544 9.366182 10.455127 42 1 0 4.677849 8.588578 4.957670 43 1 0 5.001602 6.923037 5.505287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071471 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941688 4.256362 0.000000 5 H 2.776671 4.457587 4.581192 0.966635 0.000000 6 N 6.836196 5.661352 5.639524 4.209120 4.811281 7 N 6.514050 5.410068 3.636309 4.014066 4.675816 8 N 5.307631 5.470449 3.732926 2.864655 3.653742 9 N 2.602368 7.636040 4.766688 4.205559 4.229008 10 N 9.355176 14.604261 11.592051 11.725991 11.613397 11 C 7.265742 5.500259 4.878053 4.607348 5.208520 12 C 5.566539 5.616406 5.005368 3.049108 3.775153 13 C 4.273851 5.824038 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542897 3.622772 2.371065 2.465948 2.529040 16 C 5.045325 2.347293 3.638119 2.787519 2.498044 17 C 6.330697 1.343365 4.104842 4.175088 3.827631 18 C 7.068515 2.372146 3.639330 5.067732 4.830369 19 C 6.705319 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816072 2.891752 2.394595 2.672377 22 C 1.775872 6.658665 4.204976 2.869093 2.959779 23 C 1.694703 8.395697 6.633327 4.445370 4.352564 24 C 2.561587 8.533883 6.094022 4.903809 4.849487 25 C 3.994697 9.757144 7.091416 6.362676 6.285011 26 C 4.688753 10.839044 8.447844 7.314671 7.206716 27 C 6.067120 12.012647 9.458334 8.653701 8.537790 28 C 6.771412 12.215876 9.308775 9.142330 9.041471 29 C 6.317566 11.273257 8.100346 8.406857 8.332544 30 C 5.007654 10.017581 6.901957 7.022749 6.963894 31 C 8.196016 13.523880 10.550252 10.566911 10.458877 32 H 8.311785 5.796245 5.449358 5.624785 6.165826 33 H 5.002096 5.996645 5.601130 2.745878 3.466134 34 H 4.753203 2.555207 4.535667 2.436508 2.001206 35 H 8.051012 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635648 37 H 2.427481 9.159730 7.701147 5.218341 5.081493 38 H 4.401323 10.880140 8.836428 7.161361 7.042754 39 H 6.755793 12.872472 10.486155 9.439936 9.309655 40 H 7.151525 11.626046 8.227757 9.036205 8.973976 41 H 4.956441 9.342180 5.957306 6.587407 6.559549 42 H 4.939419 6.225820 2.343432 3.304142 4.062891 43 H 3.918028 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022551 6.948118 6.042039 0.000000 10 N 15.578029 14.374482 13.543066 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807345 14.331874 13 C 3.595569 2.429320 1.440551 4.684514 12.123627 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649215 12.061623 16 C 4.475278 3.854998 3.560115 5.577740 12.911371 17 C 5.184797 4.482952 4.553412 6.620058 13.697038 18 C 5.900348 4.717793 5.056473 6.861021 13.665610 19 C 5.866121 4.240664 4.605395 6.137527 12.895303 20 C 5.215635 3.514261 3.595240 5.044304 12.108645 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754643 5.852602 4.859780 1.339154 8.902269 23 C 8.480510 7.990602 6.830281 2.306854 7.773968 24 C 8.884560 8.037237 7.014759 1.343506 6.862568 25 C 10.305958 9.343186 8.376688 2.437962 5.390933 26 C 11.301916 10.508388 9.462049 3.719417 4.831976 27 C 12.620200 11.729114 10.728527 4.859946 3.508643 28 C 13.029852 11.914606 11.030859 5.061413 2.592649 29 C 12.182524 10.905697 10.120762 4.213869 3.512525 30 C 10.813799 9.585582 8.770751 2.828775 4.834504 31 C 14.433380 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098955 3.122781 8.974966 16.452480 33 H 2.149057 3.235289 2.135708 6.595172 14.025317 34 H 4.273052 4.199362 3.669168 5.785436 13.146954 35 H 6.747837 5.627423 6.073651 7.770599 14.310384 36 H 6.292398 4.772208 4.192589 2.556567 9.723060 37 H 9.198244 8.888474 7.676601 3.343991 7.714993 38 H 11.147109 10.566934 9.434977 4.079182 5.631210 39 H 13.417750 12.633811 11.585503 5.824471 3.488062 40 H 12.681068 11.251200 10.572460 4.851357 3.494584 41 H 10.218708 8.839081 8.129423 2.461591 5.654825 42 H 4.204201 2.490410 2.050041 4.793419 11.998970 43 H 3.981910 3.228107 2.077921 4.571240 11.838331 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348234 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975854 4.737649 3.845886 2.404916 18 C 5.262224 5.745080 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846978 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501601 1.476136 2.431361 22 C 6.845706 5.532493 3.580593 2.571670 3.621121 23 C 8.841167 7.195527 5.650437 4.743409 5.855089 24 C 9.039272 7.619396 5.695110 4.798117 5.768095 25 C 10.400922 9.043795 7.012340 6.164793 7.039777 26 C 11.509343 10.012556 8.131268 7.303396 8.254866 27 C 12.774086 11.334862 9.365828 8.561145 9.447986 28 C 13.040302 11.776566 9.626634 8.842445 9.595784 29 C 12.078880 10.971224 8.707093 7.933533 8.578061 30 C 10.736704 9.601400 7.367143 6.560582 7.248408 31 C 14.413015 13.184203 10.998360 10.236347 10.948525 32 H 1.081507 3.131059 4.451974 5.289729 4.948037 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067666 6.713542 6.204265 5.459752 3.890423 36 H 5.968351 5.267083 2.909331 2.193814 2.672325 37 H 9.666932 7.913516 6.563190 5.689704 6.816545 38 H 11.481262 9.846246 8.173399 7.352788 8.398462 39 H 13.641684 12.119738 10.246285 9.451094 10.383338 40 H 12.469300 11.511978 9.159513 8.424868 8.945167 41 H 10.031199 9.057597 6.731285 5.943821 6.505291 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990837 4.258808 2.993474 22 C 4.496932 5.669811 6.089224 5.470139 4.288868 23 C 6.443194 7.632945 8.229566 7.774562 6.664533 24 C 6.548695 7.633816 7.999296 7.380102 6.304286 25 C 7.851824 8.847353 9.090766 8.413265 7.412854 26 C 8.979919 10.010955 10.346721 9.736225 8.728461 27 C 10.203118 11.171050 11.414708 10.762305 9.809449 28 C 10.436165 11.302932 11.375522 10.633692 9.759849 29 C 9.488971 10.292175 10.250901 9.440878 8.607175 30 C 8.163717 9.024844 9.053228 8.259837 7.358774 31 C 11.795123 12.613650 12.624026 11.864167 11.041696 32 H 5.005560 5.248924 5.513555 5.407299 5.112091 33 H 4.298770 5.443531 6.359317 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298828 8.492487 9.167842 8.784359 7.692205 38 H 9.029309 10.128605 10.602717 10.077414 9.028765 39 H 11.088540 12.080384 12.383994 11.772544 10.809209 40 H 9.900591 10.605975 10.423774 9.553104 8.808429 41 H 7.490958 8.284563 8.200071 7.335844 6.471751 42 H 4.057577 5.019979 5.112656 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537114 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033158 4.736673 3.022748 2.510185 1.401663 27 C 7.229221 5.992355 4.407370 3.779617 2.422798 28 C 7.421199 6.335052 5.220265 4.269945 2.798287 29 C 6.471814 5.546467 4.968244 3.758878 2.422719 30 C 5.106329 4.161622 3.791412 2.479557 1.402105 31 C 8.800374 7.748970 6.625304 5.700065 4.228426 32 H 6.612668 7.826214 9.879502 10.032858 11.374714 33 H 4.664094 5.294519 6.644902 7.241351 8.686903 34 H 3.877926 4.602576 6.254231 6.589416 7.958683 35 H 6.017405 7.071573 9.156903 8.892215 9.919490 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233822 2.940844 38 H 6.219146 4.854646 2.718951 2.747662 2.166344 39 H 8.166646 6.883726 5.063788 4.656661 3.406818 40 H 6.950098 6.186251 5.913345 4.627141 3.406991 41 H 4.470020 3.766178 4.061769 2.666666 2.147617 42 H 2.704528 3.907150 6.125392 5.930429 7.121784 43 H 2.774475 3.498901 5.240917 5.406954 6.719441 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514771 13.762905 13.980270 12.975102 11.647444 33 H 9.542513 10.893583 11.451538 10.755942 9.386313 34 H 8.973002 10.252542 10.626298 9.791789 8.445576 35 H 11.171592 12.191720 12.097102 10.955522 9.814578 36 H 6.257553 7.326543 7.312981 6.216660 4.919301 37 H 2.892375 4.226071 5.273716 5.306892 4.315679 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324842 9.473212 9.583811 8.563355 7.278423 43 H 7.728761 8.978018 9.337698 8.526216 7.202069 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870288 4.163016 0.000000 34 H 12.012840 5.207628 3.827116 0.000000 35 H 13.300743 6.174462 7.348740 4.269267 0.000000 36 H 8.629069 6.802468 5.446031 4.514025 5.833237 37 H 6.606347 10.720659 7.257666 7.001221 10.079058 38 H 4.580096 12.516846 9.272403 8.892878 11.458243 39 H 2.671814 14.649735 11.612871 11.070335 13.162600 40 H 2.675402 13.315059 11.383897 10.304195 11.068600 41 H 4.599145 10.896261 8.953773 7.886439 8.947996 42 H 10.905727 4.580045 3.836974 4.518339 6.150423 43 H 10.711540 5.130924 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615598 2.223471 0.000000 39 H 8.329290 4.671251 2.453896 0.000000 40 H 6.537300 6.331603 4.959601 4.303347 0.000000 41 H 4.105436 4.795778 4.299968 4.959029 2.482000 42 H 2.687251 7.101647 8.496487 10.406120 8.900116 43 H 3.322580 6.073729 7.688748 9.800047 9.057617 41 42 43 41 H 0.000000 42 H 6.537975 0.000000 43 H 6.687937 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349592496 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000068 0.000040 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 122. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3215 1121. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3351 2686. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000373 -0.000000019 -0.000000055 2 9 -0.000000782 -0.000000186 0.000000358 3 9 -0.000000576 0.000000159 -0.000000026 4 8 -0.000000091 0.000000122 -0.000000142 5 1 -0.000000070 -0.000000023 0.000000039 6 7 -0.000000622 0.000000443 -0.000000461 7 7 -0.000000686 0.000000417 -0.000000358 8 7 -0.000000479 0.000000390 -0.000000413 9 7 0.000000238 -0.000000039 0.000000023 10 7 0.000001126 -0.000000424 0.000000356 11 6 -0.000000777 0.000000388 -0.000000410 12 6 -0.000000359 0.000000366 -0.000000439 13 6 -0.000000306 0.000000317 -0.000000360 14 6 -0.000000175 0.000000071 -0.000000132 15 6 -0.000000498 0.000000039 0.000000015 16 6 -0.000000475 -0.000000063 0.000000192 17 6 -0.000000707 -0.000000088 0.000000254 18 6 -0.000000904 -0.000000091 0.000000310 19 6 -0.000000864 -0.000000006 0.000000133 20 6 -0.000000628 -0.000000022 0.000000023 21 6 -0.000000110 0.000000134 -0.000000048 22 6 0.000000131 -0.000000047 0.000000012 23 6 0.000000585 -0.000000097 0.000000038 24 6 0.000000544 -0.000000151 0.000000049 25 6 0.000000613 -0.000000196 0.000000123 26 6 0.000000880 -0.000000225 0.000000173 27 6 0.000000991 -0.000000285 0.000000170 28 6 0.000000870 -0.000000279 0.000000294 29 6 0.000000664 -0.000000282 0.000000257 30 6 0.000000504 -0.000000155 0.000000197 31 6 0.000001056 -0.000000393 0.000000236 32 1 -0.000000971 0.000000480 -0.000000443 33 1 -0.000000208 0.000000353 -0.000000437 34 1 -0.000000392 -0.000000043 0.000000113 35 1 -0.000001015 -0.000000188 0.000000411 36 1 -0.000000192 0.000000042 -0.000000029 37 1 0.000000776 -0.000000104 0.000000020 38 1 0.000000975 -0.000000195 0.000000093 39 1 0.000001208 -0.000000312 0.000000186 40 1 0.000000552 -0.000000284 0.000000270 41 1 0.000000330 -0.000000170 0.000000175 42 1 -0.000000400 0.000000304 -0.000000342 43 1 -0.000000133 0.000000341 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001208 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000023 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= 2.73D-12 DEPred=-1.20D-11 R=-2.28D-01 Trust test=-2.28D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00087 0.00353 0.00462 0.00479 0.00892 Eigenvalues --- 0.01243 0.01509 0.01533 0.01711 0.01787 Eigenvalues --- 0.01820 0.01865 0.01968 0.02020 0.02061 Eigenvalues --- 0.02064 0.02070 0.02127 0.02133 0.02161 Eigenvalues --- 0.02169 0.02176 0.02201 0.02208 0.02240 Eigenvalues --- 0.02289 0.02327 0.02419 0.02483 0.02504 Eigenvalues --- 0.02570 0.03791 0.04649 0.04932 0.05102 Eigenvalues --- 0.05513 0.06154 0.06408 0.07261 0.07436 Eigenvalues --- 0.07870 0.08212 0.09480 0.12606 0.12874 Eigenvalues --- 0.15533 0.15568 0.15814 0.15946 0.15972 Eigenvalues --- 0.15991 0.16003 0.16007 0.16021 0.16109 Eigenvalues --- 0.16210 0.16623 0.19047 0.20561 0.22041 Eigenvalues --- 0.22616 0.22934 0.23246 0.23405 0.23686 Eigenvalues --- 0.23884 0.24384 0.24543 0.24776 0.24906 Eigenvalues --- 0.25072 0.25154 0.25362 0.25823 0.25931 Eigenvalues --- 0.27108 0.28314 0.31952 0.33349 0.34086 Eigenvalues --- 0.34384 0.34618 0.34960 0.35209 0.35313 Eigenvalues --- 0.35358 0.35379 0.35456 0.35539 0.35669 Eigenvalues --- 0.35848 0.35926 0.36342 0.36568 0.39546 Eigenvalues --- 0.40091 0.40547 0.41045 0.41765 0.42372 Eigenvalues --- 0.43195 0.43680 0.44587 0.45335 0.45535 Eigenvalues --- 0.46201 0.46491 0.46644 0.46940 0.48921 Eigenvalues --- 0.49295 0.50824 0.51533 0.52097 0.52143 Eigenvalues --- 0.53242 0.53833 0.54379 0.55651 0.56560 Eigenvalues --- 0.59929 0.65784 1.26321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.27101633D-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: 0.46306 0.53694 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 -0.00000 0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 -0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 -0.00000 0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 -0.00000 0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 -0.00000 0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 -0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 -0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 -0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 -0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 -0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 -0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 -0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 -0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 -0.00000 0.00000 2.78949 R23 2.64299 -0.00000 -0.00000 0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 -0.00000 0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 -0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 -0.00000 0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 -0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 -0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 -0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 0.00000 2.64118 R34 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 -0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 -0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 -0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 -0.00000 0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 -0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 -0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 -0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 -0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 -0.00000 0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 -0.00000 0.00000 1.91505 A6 2.10936 -0.00000 -0.00000 0.00000 -0.00000 2.10936 A7 2.25818 0.00000 -0.00000 0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 -0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 -0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 -0.00000 0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 -0.00000 0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 -0.00000 0.00000 2.14184 A15 1.96406 0.00000 -0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 -0.00000 0.00000 0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 -0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 0.00000 1.83700 A22 1.94715 -0.00000 -0.00000 0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 -0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 -0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 -0.00000 0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 -0.00000 0.00000 2.06864 A30 2.08259 -0.00000 -0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 -0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 -0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 -0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 -0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 -0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 0.00000 0.00000 -0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 0.00000 2.10769 A42 2.10776 -0.00000 -0.00000 0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 -0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 -0.00000 0.00000 -0.00000 2.00751 A46 1.96466 0.00000 -0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 -0.00000 0.00000 2.19018 A48 2.12721 -0.00000 -0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 -0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 -0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 -0.00000 0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 -0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 -0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 -0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 -0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 -0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 -0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 -0.00000 0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 -0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 -0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 -0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 -0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 -0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 -0.00000 0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 -0.00000 0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 -0.00000 0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 -0.00000 0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 -0.00000 0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 -0.00000 0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 -0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 -0.00000 0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 -0.00000 0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 -0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 -0.00000 -0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 -0.00000 -0.00000 -0.00000 0.10805 D46 -3.02065 -0.00000 -0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 -0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 -0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 -0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 -0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 -0.00000 0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 -0.00000 0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 -0.00000 0.00000 0.00000 -0.02399 D54 3.04532 -0.00000 -0.00000 -0.00000 -0.00000 3.04532 D55 0.06257 -0.00000 -0.00000 0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 -0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 -0.00000 0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 -0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 -0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 -0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 -0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 -0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 -0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 -0.00000 0.00000 0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 -0.00000 0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 -0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 0.00000 3.13783 D77 -3.12292 0.00000 -0.00001 -0.00000 -0.00001 -3.12293 D78 0.00676 -0.00000 -0.00000 -0.00000 -0.00000 0.00676 D79 -3.06302 -0.00000 -0.00004 -0.00000 -0.00004 -3.06306 D80 0.07796 -0.00000 -0.00004 -0.00000 -0.00004 0.07792 D81 0.09106 -0.00000 -0.00004 -0.00000 -0.00004 0.09102 D82 -3.05114 -0.00000 -0.00004 -0.00000 -0.00004 -3.05118 D83 -3.13873 0.00000 -0.00000 0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 -0.00000 -0.00000 -0.00000 0.01008 D85 0.00347 0.00000 -0.00000 0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 -0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 -0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00253 D99 0.00154 0.00000 -0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 -0.00000 0.00000 -0.00000 0.00067 D104 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.146017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184800 5.343186 7.723525 2 9 0 -0.332775 7.422837 1.451166 3 9 0 2.956455 10.172031 4.812075 4 8 0 2.719894 5.928275 5.038333 5 1 0 1.770028 5.751498 5.008542 6 7 0 5.165565 6.084200 1.616188 7 7 0 4.921301 8.146243 2.518977 8 7 0 4.750162 7.190526 3.460048 9 7 0 1.883257 7.714276 8.752760 10 7 0 -0.100702 9.169687 15.948712 11 6 0 5.167458 7.431752 1.436022 12 6 0 4.895172 5.971177 2.902124 13 6 0 4.418461 7.541082 4.817352 14 6 0 2.919768 7.320821 5.137692 15 6 0 2.017159 8.107175 4.122115 16 6 0 1.204389 7.406617 3.225046 17 6 0 0.443663 8.112376 2.303405 18 6 0 0.410588 9.510698 2.296937 19 6 0 1.250626 10.169611 3.163458 20 6 0 2.056179 9.500036 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205175 7.114602 7.599463 23 6 0 1.744224 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086593 6.428557 12.150749 27 6 0 0.735340 6.902411 13.404883 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734893 9.169365 12.537024 30 6 0 1.085688 8.685214 11.287147 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361690 7.901451 0.481394 33 1 0 4.795014 5.055299 3.466188 34 1 0 1.195819 6.324224 3.179036 35 1 0 -0.316385 10.018555 1.665166 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577281 4.609405 9.956270 38 1 0 1.227744 5.360878 12.019497 39 1 0 0.600386 6.214921 14.232783 40 1 0 0.596785 10.233725 12.693954 41 1 0 1.225625 9.366189 10.455145 42 1 0 4.677846 8.588589 4.957666 43 1 0 5.001610 6.923050 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071465 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661353 5.639523 4.209120 4.811281 7 N 6.514052 5.410069 3.636307 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766688 4.205559 4.229006 10 N 9.355177 14.604252 11.592049 11.725992 11.613397 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566542 5.616407 5.005368 3.049109 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045321 2.347293 3.638119 2.787519 2.498044 17 C 6.330692 1.343365 4.104842 4.175088 3.827630 18 C 7.068510 2.372146 3.639330 5.067731 4.830369 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395689 6.633327 4.445370 4.352561 24 C 2.561587 8.533875 6.094022 4.903810 4.849484 25 C 3.994698 9.757135 7.091415 6.362677 6.285009 26 C 4.688753 10.839016 8.447847 7.314671 7.206707 27 C 6.067120 12.012621 9.458336 8.653702 8.537782 28 C 6.771413 12.215868 9.308773 9.142331 9.041470 29 C 6.317567 11.273266 8.100341 8.406858 8.332549 30 C 5.007655 10.017592 6.901953 7.022750 6.963900 31 C 8.196017 13.523872 10.550249 10.566911 10.458876 32 H 8.311787 5.796246 5.449356 5.624784 6.165825 33 H 5.002100 5.996647 5.601130 2.745878 3.466134 34 H 4.753199 2.555207 4.535667 2.436507 2.001205 35 H 8.051006 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159722 7.701147 5.218341 5.081490 38 H 4.401324 10.880098 8.836434 7.161362 7.042738 39 H 6.755793 12.872435 10.486159 9.439936 9.309643 40 H 7.151526 11.626067 8.227750 9.036206 8.973986 41 H 4.956442 9.342209 5.957297 6.587408 6.559562 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918033 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123629 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061620 16 C 4.475279 3.854998 3.560116 5.577736 12.911366 17 C 5.184797 4.482952 4.553412 6.620053 13.697030 18 C 5.900348 4.717793 5.056473 6.861016 13.665602 19 C 5.866121 4.240664 4.605395 6.137524 12.895296 20 C 5.215634 3.514260 3.595240 5.044301 12.108641 21 C 5.781670 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990604 6.830284 2.306854 7.773969 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301927 10.508399 9.462061 3.719418 4.831975 27 C 12.620209 11.729123 10.728538 4.859947 3.508642 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182518 10.905689 10.120755 4.213867 3.512525 30 C 10.813793 9.585573 8.770743 2.828773 4.834504 31 C 14.433382 13.265032 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785432 13.146949 35 H 6.747838 5.627423 6.073651 7.770593 14.310373 36 H 6.292397 4.772207 4.192588 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147128 10.566954 9.434999 4.079185 5.631210 39 H 13.417765 12.633826 11.585519 5.824472 3.488062 40 H 12.681056 11.251185 10.572445 4.851354 3.494584 41 H 10.218695 8.839063 8.129406 2.461587 5.654824 42 H 4.204201 2.490411 2.050041 4.793422 11.998970 43 H 3.981910 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589397 2.570623 1.398610 17 C 4.850756 4.975855 4.737650 3.845886 2.404916 18 C 5.262223 5.745081 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621119 23 C 8.841169 7.195531 5.650441 4.743410 5.855086 24 C 9.039274 7.619399 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012343 6.164793 7.039773 26 C 11.509354 10.012569 8.131283 7.303398 8.254858 27 C 12.774094 11.334873 9.365841 8.561147 9.447979 28 C 13.040303 11.776569 9.626636 8.842445 9.595781 29 C 12.078873 10.971218 8.707084 7.933530 8.578062 30 C 10.736697 9.601394 7.367134 6.560580 7.248410 31 C 14.413015 13.184205 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067667 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689704 6.816542 38 H 11.481281 9.846268 8.173424 7.352793 8.398451 39 H 13.641698 12.119754 10.246304 9.451096 10.383327 40 H 12.469287 11.511966 9.159497 8.424865 8.945172 41 H 10.031184 9.057582 6.731265 5.943816 6.505299 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258808 2.993474 22 C 4.496929 5.669807 6.089220 5.470136 4.288867 23 C 6.443188 7.632938 8.229560 7.774558 6.664530 24 C 6.548690 7.633809 7.999289 7.380097 6.304283 25 C 7.851818 8.847346 9.090758 8.413260 7.412850 26 C 8.979903 10.010933 10.346700 9.736211 8.728454 27 C 10.203103 11.171029 11.414687 10.762291 9.809442 28 C 10.436159 11.302924 11.375514 10.633686 9.759845 29 C 9.488975 10.292182 10.250906 9.440880 8.607175 30 C 8.163723 9.024852 9.053235 8.259841 7.358775 31 C 11.795117 12.613642 12.624017 11.864160 11.041692 32 H 5.005561 5.248925 5.513555 5.407298 5.112089 33 H 4.298771 5.443532 6.359318 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298823 8.492480 9.167836 8.784354 7.692202 38 H 9.029284 10.128572 10.602685 10.077394 9.028757 39 H 11.088518 12.080354 12.383965 11.772525 10.809200 40 H 9.900603 10.605992 10.423790 9.553113 8.808432 41 H 7.490975 8.284586 8.200093 7.335858 6.471756 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106326 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228426 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644907 7.241356 8.686907 34 H 3.877925 4.602573 6.254226 6.589411 7.958678 35 H 6.017404 7.071569 9.156895 8.892207 9.919481 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219151 4.854649 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950094 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125396 5.930432 7.121788 43 H 2.774476 3.498904 5.240924 5.406960 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514780 13.762912 13.980270 12.975094 11.647436 33 H 9.542527 10.893596 11.451542 10.755937 9.386308 34 H 8.972985 10.252526 10.626293 9.791794 8.445583 35 H 11.171566 12.191695 12.097092 10.955529 9.814587 36 H 6.257556 7.326545 7.312980 6.216655 4.919296 37 H 2.892374 4.226071 5.273719 5.306896 4.315682 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324859 9.473226 9.583813 8.563343 7.278411 43 H 7.728783 8.978038 9.337702 8.526206 7.202056 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012835 5.207629 3.827118 0.000000 35 H 13.300732 6.174462 7.348741 4.269267 0.000000 36 H 8.629067 6.802466 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001215 10.079051 38 H 4.580096 12.516862 9.272426 8.892852 11.458205 39 H 2.671814 14.649747 11.612889 11.070313 13.162564 40 H 2.675402 13.315045 11.383887 10.304208 11.068619 41 H 4.599145 10.896247 8.953760 7.886457 8.948022 42 H 10.905728 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615604 2.223465 0.000000 39 H 8.329294 4.671250 2.453895 0.000000 40 H 6.537292 6.331608 4.959600 4.303347 0.000000 41 H 4.105427 4.795783 4.299968 4.959029 2.482000 42 H 2.687250 7.101650 8.496516 10.406141 8.900094 43 H 3.322580 6.073735 7.688786 9.800075 9.057595 41 42 43 41 H 0.000000 42 H 6.537948 0.000000 43 H 6.687908 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350566725 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000037 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2493. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2493. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3208 998. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000374 -0.000000015 -0.000000061 2 9 -0.000000762 -0.000000170 0.000000368 3 9 -0.000000619 0.000000110 -0.000000085 4 8 -0.000000083 0.000000095 -0.000000114 5 1 -0.000000065 -0.000000003 0.000000023 6 7 -0.000000598 0.000000425 -0.000000459 7 7 -0.000000692 0.000000401 -0.000000392 8 7 -0.000000453 0.000000344 -0.000000393 9 7 0.000000251 -0.000000082 0.000000048 10 7 0.000001131 -0.000000424 0.000000354 11 6 -0.000000778 0.000000451 -0.000000432 12 6 -0.000000400 0.000000379 -0.000000416 13 6 -0.000000290 0.000000292 -0.000000328 14 6 -0.000000237 0.000000089 -0.000000100 15 6 -0.000000462 0.000000055 0.000000024 16 6 -0.000000531 -0.000000039 0.000000112 17 6 -0.000000729 -0.000000128 0.000000260 18 6 -0.000000886 -0.000000128 0.000000285 19 6 -0.000000819 -0.000000035 0.000000197 20 6 -0.000000600 0.000000073 0.000000069 21 6 -0.000000093 0.000000058 -0.000000038 22 6 0.000000157 0.000000000 -0.000000021 23 6 0.000000585 -0.000000086 0.000000028 24 6 0.000000497 -0.000000089 0.000000064 25 6 0.000000636 -0.000000177 0.000000115 26 6 0.000000896 -0.000000213 0.000000133 27 6 0.000001028 -0.000000299 0.000000191 28 6 0.000000897 -0.000000309 0.000000223 29 6 0.000000633 -0.000000258 0.000000215 30 6 0.000000502 -0.000000208 0.000000176 31 6 0.000001012 -0.000000354 0.000000348 32 1 -0.000000965 0.000000479 -0.000000460 33 1 -0.000000213 0.000000362 -0.000000431 34 1 -0.000000396 -0.000000042 0.000000118 35 1 -0.000001036 -0.000000176 0.000000398 36 1 -0.000000194 0.000000052 -0.000000037 37 1 0.000000775 -0.000000131 0.000000034 38 1 0.000000996 -0.000000204 0.000000096 39 1 0.000001219 -0.000000313 0.000000208 40 1 0.000000533 -0.000000282 0.000000277 41 1 0.000000307 -0.000000173 0.000000170 42 1 -0.000000396 0.000000325 -0.000000345 43 1 -0.000000131 0.000000346 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001219 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000010 Search for a local minimum. Step number 59 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 59 DE= -3.59D-11 DEPred=-1.15D-11 R= 3.13D+00 Trust test= 3.13D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00356 0.00469 0.00493 0.00884 Eigenvalues --- 0.01237 0.01511 0.01533 0.01712 0.01787 Eigenvalues --- 0.01819 0.01872 0.01954 0.02019 0.02060 Eigenvalues --- 0.02064 0.02077 0.02127 0.02133 0.02168 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02267 Eigenvalues --- 0.02288 0.02327 0.02420 0.02483 0.02504 Eigenvalues --- 0.02569 0.03800 0.04646 0.04930 0.05126 Eigenvalues --- 0.05513 0.06142 0.06408 0.07270 0.07441 Eigenvalues --- 0.07874 0.08211 0.09476 0.12605 0.12925 Eigenvalues --- 0.15548 0.15592 0.15800 0.15949 0.15970 Eigenvalues --- 0.15992 0.16003 0.16007 0.16019 0.16107 Eigenvalues --- 0.16216 0.16706 0.19051 0.20489 0.22039 Eigenvalues --- 0.22623 0.22925 0.23229 0.23424 0.23687 Eigenvalues --- 0.23884 0.24387 0.24553 0.24775 0.24906 Eigenvalues --- 0.25072 0.25160 0.25366 0.25829 0.25959 Eigenvalues --- 0.27089 0.28302 0.31954 0.33351 0.34035 Eigenvalues --- 0.34373 0.34616 0.34960 0.35207 0.35315 Eigenvalues --- 0.35358 0.35382 0.35457 0.35540 0.35671 Eigenvalues --- 0.35847 0.35927 0.36304 0.36576 0.39524 Eigenvalues --- 0.40089 0.40602 0.41032 0.41760 0.42373 Eigenvalues --- 0.43250 0.43694 0.44566 0.45343 0.45569 Eigenvalues --- 0.46212 0.46507 0.46638 0.46972 0.48927 Eigenvalues --- 0.49234 0.50836 0.51498 0.52085 0.52159 Eigenvalues --- 0.53328 0.53857 0.54392 0.55637 0.56548 Eigenvalues --- 0.59908 0.65695 1.26329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.59332171D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.31883019D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40450 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98403 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06306 0.00000 0.00000 0.00004 0.00004 -3.06302 D80 0.07792 0.00000 0.00000 0.00004 0.00004 0.07796 D81 0.09102 0.00000 0.00000 0.00004 0.00004 0.09106 D82 -3.05118 0.00000 0.00000 0.00004 0.00004 -3.05114 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.537350D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184787 5.343187 7.723522 2 9 0 -0.332769 7.422859 1.451156 3 9 0 2.956467 10.172030 4.812078 4 8 0 2.719881 5.928276 5.038331 5 1 0 1.770013 5.751504 5.008538 6 7 0 5.165560 6.084188 1.616192 7 7 0 4.921307 8.146232 2.518982 8 7 0 4.750159 7.190516 3.460052 9 7 0 1.883254 7.714277 8.752760 10 7 0 -0.100699 9.169682 15.948715 11 6 0 5.167462 7.431740 1.436027 12 6 0 4.895163 5.971166 2.902127 13 6 0 4.418457 7.541073 4.817355 14 6 0 2.919762 7.320820 5.137692 15 6 0 2.017160 8.107181 4.122113 16 6 0 1.204390 7.406628 3.225040 17 6 0 0.443670 8.112392 2.303398 18 6 0 0.410604 9.510714 2.296931 19 6 0 1.250642 10.169622 3.163455 20 6 0 2.056189 9.500041 4.038299 21 6 0 2.568441 7.838159 6.474820 22 6 0 2.205168 7.114603 7.599462 23 6 0 1.744215 5.491290 9.353239 24 6 0 1.633761 6.831454 9.734282 25 6 0 1.264325 7.310651 11.076050 26 6 0 1.086642 6.428561 12.150761 27 6 0 0.735390 6.902414 13.404895 28 6 0 0.556611 8.278245 13.604550 29 6 0 0.734847 9.169359 12.537016 30 6 0 1.085642 8.685210 11.287138 31 6 0 0.194131 8.770666 14.897389 32 1 0 5.361701 7.901438 0.481400 33 1 0 4.794997 5.055288 3.466191 34 1 0 1.195814 6.324235 3.179029 35 1 0 -0.316364 10.018576 1.665158 36 1 0 2.580950 8.914992 6.606243 37 1 0 1.577266 4.609407 9.956267 38 1 0 1.227834 5.360886 12.019517 39 1 0 0.600474 6.214927 14.232804 40 1 0 0.596702 10.233716 12.693937 41 1 0 1.225543 9.366182 10.455127 42 1 0 4.677849 8.588578 4.957670 43 1 0 5.001602 6.923037 5.505287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071471 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799804 4.941687 4.256362 0.000000 5 H 2.776671 4.457588 4.581192 0.966635 0.000000 6 N 6.836196 5.661351 5.639524 4.209120 4.811281 7 N 6.514050 5.410068 3.636309 4.014066 4.675817 8 N 5.307630 5.470448 3.732926 2.864655 3.653742 9 N 2.602368 7.636040 4.766688 4.205559 4.229007 10 N 9.355176 14.604262 11.592051 11.725991 11.613397 11 C 7.265741 5.500259 4.878054 4.607348 5.208520 12 C 5.566538 5.616405 5.005369 3.049108 3.775153 13 C 4.273850 5.824038 3.009881 2.352681 3.202087 14 C 3.337325 4.917308 2.869977 1.410321 1.949707 15 C 4.542897 3.622771 2.371065 2.465948 2.529040 16 C 5.045325 2.347293 3.638119 2.787519 2.498045 17 C 6.330698 1.343365 4.104842 4.175088 3.827631 18 C 7.068515 2.372146 3.639330 5.067731 4.830369 19 C 6.705320 3.603313 2.372298 4.864446 4.815998 20 C 5.556694 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816072 2.891752 2.394595 2.672376 22 C 1.775872 6.658665 4.204976 2.869093 2.959778 23 C 1.694703 8.395698 6.633327 4.445370 4.352563 24 C 2.561587 8.533884 6.094022 4.903809 4.849486 25 C 3.994697 9.757145 7.091416 6.362676 6.285011 26 C 4.688753 10.839045 8.447844 7.314671 7.206715 27 C 6.067120 12.012648 9.458334 8.653701 8.537790 28 C 6.771412 12.215878 9.308775 9.142330 9.041470 29 C 6.317566 11.273258 8.100346 8.406857 8.332543 30 C 5.007654 10.017582 6.901958 7.022749 6.963893 31 C 8.196016 13.523882 10.550252 10.566911 10.458877 32 H 8.311785 5.796244 5.449359 5.624785 6.165826 33 H 5.002095 5.996645 5.601130 2.745878 3.466134 34 H 4.753203 2.555208 4.535667 2.436507 2.001207 35 H 8.051012 2.604575 4.542915 6.109635 5.808534 36 H 3.763383 6.106648 2.222653 3.376111 3.635648 37 H 2.427481 9.159731 7.701147 5.218341 5.081492 38 H 4.401323 10.880141 8.836428 7.161361 7.042753 39 H 6.755793 12.872474 10.486156 9.439936 9.309655 40 H 7.151525 11.626047 8.227758 9.036205 8.973976 41 H 4.956441 9.342181 5.957306 6.587407 6.559549 42 H 4.939418 6.225820 2.343432 3.304142 4.062891 43 H 3.918027 6.718728 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022551 6.948118 6.042039 0.000000 10 N 15.578029 14.374482 13.543066 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807344 14.331874 13 C 3.595569 2.429320 1.440551 4.684514 12.123627 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649215 12.061624 16 C 4.475278 3.854998 3.560115 5.577741 12.911372 17 C 5.184796 4.482952 4.553411 6.620058 13.697039 18 C 5.900347 4.717792 5.056473 6.861022 13.665612 19 C 5.866121 4.240664 4.605395 6.137528 12.895305 20 C 5.215635 3.514261 3.595240 5.044304 12.108646 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754643 5.852602 4.859780 1.339154 8.902269 23 C 8.480509 7.990601 6.830280 2.306854 7.773968 24 C 8.884560 8.037236 7.014758 1.343506 6.862568 25 C 10.305957 9.343186 8.376688 2.437962 5.390933 26 C 11.301916 10.508388 9.462048 3.719417 4.831976 27 C 12.620199 11.729113 10.728527 4.859946 3.508643 28 C 13.029851 11.914605 11.030859 5.061413 2.592649 29 C 12.182524 10.905698 10.120762 4.213869 3.512525 30 C 10.813798 9.585582 8.770751 2.828775 4.834504 31 C 14.433380 13.265032 12.412370 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452480 33 H 2.149057 3.235289 2.135708 6.595172 14.025317 34 H 4.273052 4.199362 3.669168 5.785436 13.146954 35 H 6.747836 5.627423 6.073650 7.770600 14.310386 36 H 6.292398 4.772208 4.192589 2.556567 9.723060 37 H 9.198244 8.888473 7.676600 3.343991 7.714993 38 H 11.147108 10.566933 9.434976 4.079182 5.631210 39 H 13.417750 12.633811 11.585502 5.824471 3.488062 40 H 12.681068 11.251201 10.572460 4.851357 3.494584 41 H 10.218708 8.839081 8.129423 2.461591 5.654825 42 H 4.204201 2.490410 2.050041 4.793419 11.998970 43 H 3.981910 3.228107 2.077921 4.571240 11.838331 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262223 5.745080 5.127857 4.377378 2.807529 19 C 5.081484 5.565775 4.436181 3.846978 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431361 22 C 6.845706 5.532493 3.580593 2.571670 3.621121 23 C 8.841166 7.195527 5.650436 4.743409 5.855089 24 C 9.039272 7.619395 5.695109 4.798117 5.768095 25 C 10.400922 9.043794 7.012340 6.164793 7.039777 26 C 11.509343 10.012555 8.131268 7.303396 8.254867 27 C 12.774085 11.334861 9.365827 8.561145 9.447987 28 C 13.040302 11.776566 9.626634 8.842445 9.595785 29 C 12.078880 10.971223 8.707093 7.933533 8.578062 30 C 10.736704 9.601400 7.367143 6.560582 7.248409 31 C 14.413015 13.184203 10.998360 10.236347 10.948526 32 H 1.081507 3.131059 4.451974 5.289729 4.948037 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476451 3.726462 3.814477 2.793124 2.177823 35 H 6.067666 6.713541 6.204265 5.459752 3.890423 36 H 5.968351 5.267083 2.909331 2.193814 2.672325 37 H 9.666932 7.913515 6.563189 5.689704 6.816546 38 H 11.481262 9.846245 8.173398 7.352788 8.398463 39 H 13.641683 12.119737 10.246285 9.451094 10.383338 40 H 12.469300 11.511978 9.159513 8.424869 8.945168 41 H 10.031199 9.057597 6.731286 5.943821 6.505291 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990838 4.258808 2.993474 22 C 4.496933 5.669811 6.089224 5.470139 4.288869 23 C 6.443194 7.632945 8.229567 7.774563 6.664533 24 C 6.548696 7.633817 7.999297 7.380103 6.304286 25 C 7.851825 8.847354 9.090767 8.413267 7.412854 26 C 8.979920 10.010956 10.346722 9.736226 8.728462 27 C 10.203119 11.171051 11.414709 10.762306 9.809449 28 C 10.436166 11.302933 11.375524 10.633694 9.759850 29 C 9.488971 10.292176 10.250902 9.440879 8.607176 30 C 8.163718 9.024845 9.053229 8.259838 7.358775 31 C 11.795123 12.613651 12.624027 11.864168 11.041697 32 H 5.005560 5.248924 5.513555 5.407299 5.112091 33 H 4.298769 5.443531 6.359316 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298829 8.492488 9.167843 8.784360 7.692205 38 H 9.029310 10.128606 10.602718 10.077415 9.028766 39 H 11.088541 12.080385 12.383996 11.772545 10.809210 40 H 9.900592 10.605976 10.423776 9.553106 8.808430 41 H 7.490958 8.284564 8.200072 7.335845 6.471752 42 H 4.057577 5.019978 5.112656 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537114 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033158 4.736673 3.022748 2.510185 1.401663 27 C 7.229221 5.992355 4.407370 3.779617 2.422798 28 C 7.421199 6.335052 5.220265 4.269945 2.798287 29 C 6.471814 5.546467 4.968244 3.758878 2.422719 30 C 5.106329 4.161622 3.791412 2.479557 1.402105 31 C 8.800374 7.748970 6.625304 5.700065 4.228426 32 H 6.612668 7.826214 9.879502 10.032858 11.374714 33 H 4.664094 5.294519 6.644901 7.241351 8.686902 34 H 3.877926 4.602576 6.254232 6.589417 7.958684 35 H 6.017405 7.071574 9.156905 8.892216 9.919492 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233822 2.940844 38 H 6.219146 4.854646 2.718951 2.747662 2.166344 39 H 8.166646 6.883726 5.063788 4.656661 3.406818 40 H 6.950098 6.186251 5.913345 4.627141 3.406991 41 H 4.470020 3.766178 4.061769 2.666666 2.147617 42 H 2.704528 3.907149 6.125392 5.930428 7.121784 43 H 2.774475 3.498901 5.240916 5.406953 6.719440 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514770 13.762904 13.980270 12.975102 11.647444 33 H 9.542512 10.893583 11.451537 10.755941 9.386313 34 H 8.973002 10.252542 10.626299 9.791789 8.445577 35 H 11.171593 12.191722 12.097104 10.955524 9.814580 36 H 6.257553 7.326543 7.312981 6.216660 4.919301 37 H 2.892375 4.226071 5.273716 5.306892 4.315679 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324842 9.473212 9.583811 8.563355 7.278423 43 H 7.728760 8.978017 9.337697 8.526216 7.202068 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870287 4.163016 0.000000 34 H 12.012841 5.207628 3.827116 0.000000 35 H 13.300745 6.174461 7.348739 4.269267 0.000000 36 H 8.629069 6.802468 5.446031 4.514025 5.833237 37 H 6.606347 10.720659 7.257665 7.001221 10.079060 38 H 4.580096 12.516845 9.272402 8.892879 11.458245 39 H 2.671814 14.649735 11.612870 11.070335 13.162602 40 H 2.675402 13.315059 11.383897 10.304196 11.068602 41 H 4.599145 10.896261 8.953773 7.886440 8.947997 42 H 10.905727 4.580045 3.836975 4.518338 6.150422 43 H 10.711539 5.130924 2.772920 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615598 2.223471 0.000000 39 H 8.329290 4.671251 2.453896 0.000000 40 H 6.537300 6.331603 4.959601 4.303347 0.000000 41 H 4.105437 4.795778 4.299968 4.959029 2.482000 42 H 2.687252 7.101647 8.496486 10.406119 8.900116 43 H 3.322581 6.073729 7.688747 9.800046 9.057617 41 42 43 41 H 0.000000 42 H 6.537975 0.000000 43 H 6.687937 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156150 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349604733 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3035. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3035. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2393 1531. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000373 -0.000000025 -0.000000052 2 9 -0.000000775 -0.000000180 0.000000362 3 9 -0.000000589 0.000000140 -0.000000053 4 8 -0.000000087 0.000000111 -0.000000127 5 1 -0.000000071 -0.000000018 0.000000032 6 7 -0.000000608 0.000000440 -0.000000462 7 7 -0.000000692 0.000000402 -0.000000377 8 7 -0.000000469 0.000000370 -0.000000385 9 7 0.000000244 -0.000000061 0.000000034 10 7 0.000001128 -0.000000426 0.000000351 11 6 -0.000000775 0.000000415 -0.000000429 12 6 -0.000000380 0.000000375 -0.000000436 13 6 -0.000000301 0.000000303 -0.000000343 14 6 -0.000000184 0.000000085 -0.000000128 15 6 -0.000000481 0.000000043 0.000000032 16 6 -0.000000502 -0.000000058 0.000000157 17 6 -0.000000720 -0.000000107 0.000000247 18 6 -0.000000889 -0.000000094 0.000000305 19 6 -0.000000845 -0.000000026 0.000000158 20 6 -0.000000633 0.000000027 0.000000036 21 6 -0.000000103 0.000000102 -0.000000053 22 6 0.000000140 -0.000000024 0.000000015 23 6 0.000000586 -0.000000089 0.000000038 24 6 0.000000515 -0.000000125 0.000000051 25 6 0.000000627 -0.000000189 0.000000122 26 6 0.000000890 -0.000000216 0.000000135 27 6 0.000001012 -0.000000329 0.000000173 28 6 0.000000888 -0.000000299 0.000000245 29 6 0.000000656 -0.000000249 0.000000208 30 6 0.000000510 -0.000000194 0.000000178 31 6 0.000001022 -0.000000354 0.000000343 32 1 -0.000000968 0.000000479 -0.000000450 33 1 -0.000000210 0.000000358 -0.000000432 34 1 -0.000000393 -0.000000043 0.000000116 35 1 -0.000001026 -0.000000185 0.000000408 36 1 -0.000000192 0.000000048 -0.000000035 37 1 0.000000777 -0.000000112 0.000000023 38 1 0.000000982 -0.000000195 0.000000097 39 1 0.000001209 -0.000000313 0.000000205 40 1 0.000000542 -0.000000275 0.000000280 41 1 0.000000320 -0.000000170 0.000000176 42 1 -0.000000398 0.000000313 -0.000000343 43 1 -0.000000130 0.000000344 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001209 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000011 Search for a local minimum. Step number 60 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 60 DE= 5.46D-12 DEPred=-3.54D-12 R=-1.54D+00 Trust test=-1.54D+00 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00085 0.00345 0.00468 0.00484 0.00890 Eigenvalues --- 0.01241 0.01511 0.01532 0.01711 0.01787 Eigenvalues --- 0.01820 0.01867 0.01966 0.02020 0.02061 Eigenvalues --- 0.02064 0.02074 0.02127 0.02133 0.02165 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02251 Eigenvalues --- 0.02289 0.02327 0.02420 0.02483 0.02504 Eigenvalues --- 0.02570 0.03796 0.04647 0.04931 0.05109 Eigenvalues --- 0.05513 0.06147 0.06407 0.07266 0.07440 Eigenvalues --- 0.07867 0.08212 0.09481 0.12605 0.12890 Eigenvalues --- 0.15558 0.15569 0.15814 0.15946 0.15972 Eigenvalues --- 0.15991 0.16003 0.16007 0.16021 0.16108 Eigenvalues --- 0.16213 0.16659 0.19054 0.20561 0.22041 Eigenvalues --- 0.22620 0.22932 0.23236 0.23405 0.23686 Eigenvalues --- 0.23884 0.24386 0.24551 0.24781 0.24906 Eigenvalues --- 0.25071 0.25154 0.25373 0.25826 0.25945 Eigenvalues --- 0.27116 0.28320 0.31946 0.33358 0.34075 Eigenvalues --- 0.34380 0.34617 0.34961 0.35208 0.35315 Eigenvalues --- 0.35358 0.35379 0.35457 0.35540 0.35670 Eigenvalues --- 0.35850 0.35927 0.36333 0.36570 0.39557 Eigenvalues --- 0.40097 0.40580 0.41037 0.41752 0.42374 Eigenvalues --- 0.43195 0.43688 0.44584 0.45345 0.45565 Eigenvalues --- 0.46208 0.46498 0.46645 0.46944 0.48927 Eigenvalues --- 0.49290 0.50794 0.51532 0.52103 0.52159 Eigenvalues --- 0.53280 0.53851 0.54392 0.55662 0.56556 Eigenvalues --- 0.59924 0.65769 1.26322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.81964261D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.52274468D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32773 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 -0.00000 0.00000 0.00000 0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98403 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10805 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06302 -0.00000 0.00000 -0.00004 -0.00004 -3.06306 D80 0.07796 -0.00000 0.00000 -0.00004 -0.00004 0.07792 D81 0.09106 -0.00000 0.00000 -0.00004 -0.00004 0.09102 D82 -3.05114 -0.00000 0.00000 -0.00004 -0.00004 -3.05118 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.582162D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184800 5.343186 7.723524 2 9 0 -0.332773 7.422837 1.451164 3 9 0 2.956454 10.172031 4.812075 4 8 0 2.719893 5.928275 5.038333 5 1 0 1.770027 5.751498 5.008542 6 7 0 5.165564 6.084200 1.616189 7 7 0 4.921302 8.146243 2.518978 8 7 0 4.750161 7.190526 3.460049 9 7 0 1.883257 7.714276 8.752761 10 7 0 -0.100701 9.169686 15.948713 11 6 0 5.167458 7.431752 1.436023 12 6 0 4.895171 5.971177 2.902125 13 6 0 4.418460 7.541082 4.817352 14 6 0 2.919767 7.320821 5.137693 15 6 0 2.017158 8.107176 4.122114 16 6 0 1.204390 7.406617 3.225045 17 6 0 0.443664 8.112376 2.303404 18 6 0 0.410589 9.510697 2.296935 19 6 0 1.250626 10.169611 3.163457 20 6 0 2.056179 9.500036 4.038300 21 6 0 2.568445 7.838159 6.474820 22 6 0 2.205174 7.114602 7.599464 23 6 0 1.744224 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086594 6.428557 12.150749 27 6 0 0.735341 6.902411 13.404883 28 6 0 0.556610 8.278247 13.604548 29 6 0 0.734893 9.169365 12.537025 30 6 0 1.085688 8.685214 11.287147 31 6 0 0.194129 8.770669 14.897387 32 1 0 5.361692 7.901450 0.481395 33 1 0 4.795012 5.055299 3.466189 34 1 0 1.195820 6.324224 3.179035 35 1 0 -0.316383 10.018554 1.665163 36 1 0 2.580950 8.914993 6.606243 37 1 0 1.577281 4.609406 9.956270 38 1 0 1.227745 5.360878 12.019498 39 1 0 0.600387 6.214921 14.232784 40 1 0 0.596785 10.233724 12.693954 41 1 0 1.225625 9.366189 10.455145 42 1 0 4.677846 8.588589 4.957667 43 1 0 5.001609 6.923050 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071465 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836198 5.661351 5.639523 4.209120 4.811280 7 N 6.514052 5.410069 3.636308 4.014066 4.675817 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636035 4.766688 4.205559 4.229006 10 N 9.355177 14.604255 11.592049 11.725992 11.613397 11 C 7.265744 5.500259 4.878052 4.607348 5.208520 12 C 5.566541 5.616405 5.005368 3.049108 3.775152 13 C 4.273853 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045321 2.347293 3.638119 2.787518 2.498044 17 C 6.330693 1.343365 4.104842 4.175087 3.827630 18 C 7.068511 2.372146 3.639330 5.067731 4.830369 19 C 6.705317 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959777 23 C 1.694703 8.395690 6.633327 4.445370 4.352561 24 C 2.561587 8.533877 6.094022 4.903810 4.849484 25 C 3.994698 9.757137 7.091415 6.362677 6.285009 26 C 4.688753 10.839018 8.447847 7.314671 7.206707 27 C 6.067120 12.012623 9.458336 8.653701 8.537782 28 C 6.771413 12.215870 9.308773 9.142331 9.041470 29 C 6.317567 11.273268 8.100341 8.406858 8.332549 30 C 5.007655 10.017594 6.901953 7.022750 6.963900 31 C 8.196017 13.523874 10.550249 10.566911 10.458877 32 H 8.311786 5.796245 5.449357 5.624784 6.165825 33 H 5.002099 5.996644 5.601130 2.745878 3.466133 34 H 4.753199 2.555208 4.535667 2.436507 2.001205 35 H 8.051007 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159723 7.701147 5.218341 5.081490 38 H 4.401324 10.880099 8.836434 7.161362 7.042738 39 H 6.755793 12.872438 10.486159 9.439936 9.309643 40 H 7.151526 11.626070 8.227750 9.036206 8.973986 41 H 4.956442 9.342211 5.957297 6.587408 6.559562 42 H 4.939422 6.225820 2.343432 3.304142 4.062891 43 H 3.918032 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503837 3.317472 2.957682 4.649213 12.061621 16 C 4.475277 3.854998 3.560115 5.577737 12.911367 17 C 5.184795 4.482952 4.553411 6.620054 13.697033 18 C 5.900347 4.717793 5.056473 6.861018 13.665605 19 C 5.866120 4.240664 4.605395 6.137525 12.895298 20 C 5.215634 3.514260 3.595240 5.044302 12.108642 21 C 5.781669 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990604 6.830284 2.306854 7.773969 24 C 8.884562 8.037239 7.014761 1.343506 6.862568 25 C 10.305960 9.343188 8.376690 2.437962 5.390933 26 C 11.301926 10.508399 9.462061 3.719418 4.831976 27 C 12.620209 11.729123 10.728538 4.859947 3.508643 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182518 10.905689 10.120754 4.213867 3.512525 30 C 10.813792 9.585574 8.770743 2.828773 4.834504 31 C 14.433381 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273051 4.199362 3.669168 5.785433 13.146950 35 H 6.747836 5.627423 6.073650 7.770595 14.310377 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676603 3.343991 7.714996 38 H 11.147127 10.566953 9.434998 4.079185 5.631210 39 H 13.417764 12.633826 11.585519 5.824472 3.488062 40 H 12.681056 11.251185 10.572445 4.851354 3.494584 41 H 10.218695 8.839064 8.129406 2.461587 5.654825 42 H 4.204201 2.490410 2.050041 4.793421 11.998970 43 H 3.981911 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580595 2.571670 3.621120 23 C 8.841169 7.195531 5.650440 4.743410 5.855087 24 C 9.039274 7.619399 5.695113 4.798117 5.768093 25 C 10.400924 9.043797 7.012343 6.164793 7.039774 26 C 11.509353 10.012568 8.131283 7.303398 8.254859 27 C 12.774094 11.334872 9.365840 8.561146 9.447979 28 C 13.040302 11.776568 9.626636 8.842445 9.595782 29 C 12.078873 10.971217 8.707084 7.933530 8.578063 30 C 10.736697 9.601394 7.367134 6.560580 7.248411 31 C 14.413015 13.184205 10.998361 10.236346 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476451 3.726462 3.814478 2.793124 2.177823 35 H 6.067665 6.713541 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672326 37 H 9.666934 7.913518 6.563193 5.689704 6.816543 38 H 11.481280 9.846267 8.173424 7.352792 8.398452 39 H 13.641697 12.119753 10.246303 9.451096 10.383328 40 H 12.469287 11.511966 9.159497 8.424865 8.945173 41 H 10.031184 9.057582 6.731264 5.943816 6.505299 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401944 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089221 5.470137 4.288867 23 C 6.443189 7.632939 8.229561 7.774559 6.664531 24 C 6.548691 7.633811 7.999291 7.380098 6.304284 25 C 7.851820 8.847347 9.090760 8.413261 7.412851 26 C 8.979904 10.010935 10.346701 9.736212 8.728455 27 C 10.203104 11.171031 11.414690 10.762292 9.809442 28 C 10.436161 11.302926 11.375517 10.633688 9.759846 29 C 9.488977 10.292184 10.250908 9.440882 8.607176 30 C 8.163724 9.024854 9.053237 8.259842 7.358776 31 C 11.795119 12.613644 12.624020 11.864162 11.041693 32 H 5.005560 5.248924 5.513554 5.407297 5.112089 33 H 4.298769 5.443530 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898283 2.685516 37 H 7.298823 8.492482 9.167837 8.784355 7.692203 38 H 9.029285 10.128574 10.602687 10.077396 9.028757 39 H 11.088520 12.080356 12.383968 11.772527 10.809201 40 H 9.900604 10.605994 10.423792 9.553115 8.808433 41 H 7.490976 8.284588 8.200095 7.335860 6.471757 42 H 4.057577 5.019979 5.112656 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106326 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644906 7.241355 8.686906 34 H 3.877925 4.602574 6.254226 6.589412 7.958679 35 H 6.017404 7.071570 9.156897 8.892209 9.919483 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219151 4.854649 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950094 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125396 5.930432 7.121787 43 H 2.774476 3.498904 5.240923 5.406959 6.719446 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514779 13.762912 13.980270 12.975094 11.647436 33 H 9.542525 10.893594 11.451541 10.755936 9.386307 34 H 8.972986 10.252527 10.626294 9.791796 8.445584 35 H 11.171568 12.191698 12.097095 10.955532 9.814590 36 H 6.257556 7.326545 7.312980 6.216655 4.919296 37 H 2.892374 4.226071 5.273719 5.306896 4.315682 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324858 9.473226 9.583813 8.563343 7.278410 43 H 7.728782 8.978037 9.337701 8.526205 7.202056 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012837 5.207628 3.827115 0.000000 35 H 13.300736 6.174461 7.348739 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514026 5.833237 37 H 6.606350 10.720661 7.257669 7.001216 10.079052 38 H 4.580096 12.516862 9.272425 8.892853 11.458207 39 H 2.671814 14.649747 11.612888 11.070314 13.162567 40 H 2.675402 13.315046 11.383886 10.304210 11.068622 41 H 4.599145 10.896247 8.953760 7.886459 8.948025 42 H 10.905728 4.580045 3.836975 4.518339 6.150423 43 H 10.711543 5.130924 2.772921 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615604 2.223465 0.000000 39 H 8.329294 4.671250 2.453895 0.000000 40 H 6.537292 6.331607 4.959601 4.303347 0.000000 41 H 4.105427 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101650 8.496515 10.406141 8.900094 43 H 3.322580 6.073734 7.688785 9.800074 9.057595 41 42 43 41 H 0.000000 42 H 6.537948 0.000000 43 H 6.687908 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350551397 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1789. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2847 1262. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 125. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2496 1741. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000371 -0.000000021 -0.000000031 2 9 -0.000000764 -0.000000176 0.000000360 3 9 -0.000000564 0.000000140 -0.000000057 4 8 -0.000000104 0.000000078 -0.000000095 5 1 -0.000000043 -0.000000004 0.000000023 6 7 -0.000000577 0.000000433 -0.000000462 7 7 -0.000000720 0.000000371 -0.000000410 8 7 -0.000000435 0.000000350 -0.000000348 9 7 0.000000264 -0.000000077 0.000000034 10 7 0.000001131 -0.000000422 0.000000360 11 6 -0.000000766 0.000000465 -0.000000453 12 6 -0.000000426 0.000000386 -0.000000438 13 6 -0.000000301 0.000000271 -0.000000313 14 6 -0.000000222 0.000000168 -0.000000124 15 6 -0.000000446 0.000000016 0.000000048 16 6 -0.000000526 -0.000000021 0.000000115 17 6 -0.000000736 -0.000000102 0.000000254 18 6 -0.000000871 -0.000000122 0.000000284 19 6 -0.000000831 -0.000000032 0.000000175 20 6 -0.000000682 0.000000027 0.000000045 21 6 -0.000000086 0.000000006 -0.000000074 22 6 0.000000152 0.000000028 -0.000000015 23 6 0.000000593 -0.000000091 0.000000017 24 6 0.000000467 -0.000000111 0.000000065 25 6 0.000000643 -0.000000177 0.000000139 26 6 0.000000892 -0.000000219 0.000000111 27 6 0.000001029 -0.000000282 0.000000212 28 6 0.000000897 -0.000000318 0.000000234 29 6 0.000000621 -0.000000249 0.000000229 30 6 0.000000518 -0.000000223 0.000000165 31 6 0.000001012 -0.000000362 0.000000325 32 1 -0.000000964 0.000000479 -0.000000460 33 1 -0.000000216 0.000000364 -0.000000419 34 1 -0.000000401 -0.000000030 0.000000121 35 1 -0.000001033 -0.000000190 0.000000411 36 1 -0.000000190 0.000000061 -0.000000041 37 1 0.000000779 -0.000000124 0.000000029 38 1 0.000000995 -0.000000195 0.000000098 39 1 0.000001217 -0.000000308 0.000000205 40 1 0.000000535 -0.000000285 0.000000279 41 1 0.000000305 -0.000000171 0.000000166 42 1 -0.000000388 0.000000322 -0.000000345 43 1 -0.000000129 0.000000350 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001217 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000011 Search for a local minimum. Step number 61 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 61 DE= 2.46D-11 DEPred=-3.58D-12 R=-6.86D+00 Trust test=-6.86D+00 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00083 0.00351 0.00469 0.00490 0.00885 Eigenvalues --- 0.01238 0.01511 0.01533 0.01711 0.01787 Eigenvalues --- 0.01819 0.01871 0.01961 0.02019 0.02061 Eigenvalues --- 0.02064 0.02078 0.02127 0.02133 0.02168 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02265 Eigenvalues --- 0.02288 0.02327 0.02421 0.02483 0.02504 Eigenvalues --- 0.02569 0.03800 0.04646 0.04930 0.05124 Eigenvalues --- 0.05513 0.06144 0.06407 0.07268 0.07441 Eigenvalues --- 0.07872 0.08211 0.09479 0.12608 0.12913 Eigenvalues --- 0.15552 0.15584 0.15807 0.15946 0.15971 Eigenvalues --- 0.15991 0.16003 0.16007 0.16020 0.16108 Eigenvalues --- 0.16215 0.16696 0.19055 0.20517 0.22040 Eigenvalues --- 0.22622 0.22930 0.23231 0.23407 0.23684 Eigenvalues --- 0.23885 0.24386 0.24558 0.24781 0.24906 Eigenvalues --- 0.25071 0.25158 0.25379 0.25828 0.25961 Eigenvalues --- 0.27108 0.28317 0.31942 0.33360 0.34054 Eigenvalues --- 0.34375 0.34616 0.34961 0.35208 0.35316 Eigenvalues --- 0.35357 0.35379 0.35457 0.35540 0.35673 Eigenvalues --- 0.35851 0.35927 0.36316 0.36577 0.39558 Eigenvalues --- 0.40110 0.40588 0.41035 0.41750 0.42375 Eigenvalues --- 0.43212 0.43687 0.44574 0.45349 0.45581 Eigenvalues --- 0.46206 0.46502 0.46643 0.46953 0.48927 Eigenvalues --- 0.49268 0.50794 0.51518 0.52104 0.52167 Eigenvalues --- 0.53299 0.53854 0.54392 0.55660 0.56551 Eigenvalues --- 0.59915 0.65731 1.26323 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.45777916D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.28388235D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06306 0.00000 0.00000 0.00004 0.00004 -3.06303 D80 0.07792 0.00000 0.00000 0.00004 0.00004 0.07796 D81 0.09102 0.00000 0.00000 0.00004 0.00004 0.09105 D82 -3.05118 0.00000 0.00000 0.00004 0.00004 -3.05115 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.573629D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184789 5.343186 7.723523 2 9 0 -0.332770 7.422856 1.451158 3 9 0 2.956465 10.172030 4.812078 4 8 0 2.719883 5.928276 5.038331 5 1 0 1.770016 5.751503 5.008539 6 7 0 5.165561 6.084190 1.616191 7 7 0 4.921306 8.146234 2.518981 8 7 0 4.750160 7.190517 3.460051 9 7 0 1.883255 7.714276 8.752760 10 7 0 -0.100699 9.169683 15.948715 11 6 0 5.167461 7.431742 1.436026 12 6 0 4.895165 5.971168 2.902127 13 6 0 4.418458 7.541074 4.817354 14 6 0 2.919763 7.320820 5.137692 15 6 0 2.017160 8.107180 4.122113 16 6 0 1.204390 7.406626 3.225041 17 6 0 0.443669 8.112390 2.303399 18 6 0 0.410601 9.510712 2.296932 19 6 0 1.250640 10.169620 3.163456 20 6 0 2.056188 9.500041 4.038300 21 6 0 2.568442 7.838158 6.474820 22 6 0 2.205169 7.114602 7.599463 23 6 0 1.744216 5.491290 9.353240 24 6 0 1.633761 6.831454 9.734282 25 6 0 1.264325 7.310651 11.076050 26 6 0 1.086635 6.428560 12.150759 27 6 0 0.735382 6.902413 13.404893 28 6 0 0.556610 8.278246 13.604550 29 6 0 0.734854 9.169360 12.537017 30 6 0 1.085648 8.685210 11.287139 31 6 0 0.194130 8.770666 14.897388 32 1 0 5.361699 7.901440 0.481399 33 1 0 4.795000 5.055289 3.466190 34 1 0 1.195814 6.324233 3.179030 35 1 0 -0.316367 10.018573 1.665160 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577269 4.609406 9.956268 38 1 0 1.227821 5.360885 12.019514 39 1 0 0.600461 6.214926 14.232801 40 1 0 0.596714 10.233717 12.693939 41 1 0 1.225554 9.366183 10.455129 42 1 0 4.677849 8.588579 4.957670 43 1 0 5.001603 6.923039 5.505287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071470 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776670 4.457588 4.581192 0.966635 0.000000 6 N 6.836196 5.661352 5.639524 4.209120 4.811281 7 N 6.514050 5.410068 3.636309 4.014066 4.675817 8 N 5.307631 5.470449 3.732926 2.864655 3.653742 9 N 2.602368 7.636039 4.766688 4.205559 4.229007 10 N 9.355176 14.604261 11.592051 11.725992 11.613397 11 C 7.265742 5.500259 4.878053 4.607348 5.208520 12 C 5.566539 5.616406 5.005368 3.049108 3.775153 13 C 4.273851 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542897 3.622771 2.371065 2.465948 2.529040 16 C 5.045325 2.347293 3.638119 2.787519 2.498045 17 C 6.330697 1.343365 4.104842 4.175088 3.827631 18 C 7.068514 2.372146 3.639330 5.067732 4.830369 19 C 6.705319 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672376 22 C 1.775872 6.658664 4.204976 2.869093 2.959778 23 C 1.694703 8.395697 6.633327 4.445370 4.352563 24 C 2.561587 8.533883 6.094022 4.903809 4.849486 25 C 3.994698 9.757143 7.091416 6.362676 6.285010 26 C 4.688753 10.839041 8.447845 7.314671 7.206714 27 C 6.067120 12.012644 9.458334 8.653701 8.537789 28 C 6.771412 12.215876 9.308775 9.142330 9.041470 29 C 6.317566 11.273259 8.100345 8.406857 8.332544 30 C 5.007654 10.017583 6.901957 7.022749 6.963894 31 C 8.196017 13.523880 10.550251 10.566911 10.458877 32 H 8.311785 5.796245 5.449358 5.624785 6.165826 33 H 5.002096 5.996645 5.601130 2.745878 3.466134 34 H 4.753203 2.555208 4.535667 2.436507 2.001207 35 H 8.051011 2.604575 4.542915 6.109635 5.808534 36 H 3.763383 6.106647 2.222653 3.376111 3.635648 37 H 2.427481 9.159729 7.701147 5.218341 5.081492 38 H 4.401323 10.880135 8.836429 7.161361 7.042751 39 H 6.755793 12.872468 10.486156 9.439936 9.309653 40 H 7.151525 11.626049 8.227756 9.036205 8.973977 41 H 4.956442 9.342184 5.957304 6.587407 6.559551 42 H 4.939419 6.225820 2.343432 3.304142 4.062891 43 H 3.918028 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022551 6.948118 6.042039 0.000000 10 N 15.578029 14.374482 13.543066 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807345 14.331874 13 C 3.595569 2.429320 1.440551 4.684514 12.123627 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649215 12.061623 16 C 4.475278 3.854998 3.560115 5.577740 12.911371 17 C 5.184797 4.482952 4.553412 6.620057 13.697038 18 C 5.900348 4.717793 5.056473 6.861021 13.665610 19 C 5.866121 4.240664 4.605395 6.137527 12.895303 20 C 5.215635 3.514261 3.595240 5.044304 12.108645 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754643 5.852602 4.859780 1.339154 8.902269 23 C 8.480510 7.990602 6.830281 2.306854 7.773968 24 C 8.884560 8.037237 7.014759 1.343506 6.862568 25 C 10.305958 9.343187 8.376688 2.437962 5.390933 26 C 11.301918 10.508390 9.462050 3.719417 4.831976 27 C 12.620201 11.729115 10.728529 4.859946 3.508643 28 C 13.029852 11.914606 11.030859 5.061413 2.592649 29 C 12.182523 10.905696 10.120761 4.213869 3.512525 30 C 10.813798 9.585581 8.770750 2.828774 4.834504 31 C 14.433380 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452480 33 H 2.149057 3.235289 2.135708 6.595172 14.025318 34 H 4.273052 4.199362 3.669168 5.785435 13.146953 35 H 6.747837 5.627423 6.073651 7.770599 14.310383 36 H 6.292398 4.772208 4.192589 2.556567 9.723060 37 H 9.198245 8.888474 7.676601 3.343991 7.714994 38 H 11.147112 10.566936 9.434979 4.079182 5.631210 39 H 13.417752 12.633813 11.585505 5.824471 3.488062 40 H 12.681066 11.251198 10.572458 4.851357 3.494584 41 H 10.218706 8.839079 8.129421 2.461590 5.654825 42 H 4.204201 2.490410 2.050041 4.793420 11.998970 43 H 3.981910 3.228107 2.077921 4.571240 11.838332 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348234 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975854 4.737649 3.845886 2.404916 18 C 5.262223 5.745080 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532493 3.580594 2.571670 3.621121 23 C 8.841167 7.195528 5.650437 4.743410 5.855089 24 C 9.039272 7.619396 5.695110 4.798117 5.768095 25 C 10.400922 9.043795 7.012340 6.164793 7.039777 26 C 11.509345 10.012557 8.131270 7.303396 8.254865 27 C 12.774087 11.334863 9.365829 8.561145 9.447986 28 C 13.040302 11.776566 9.626634 8.842445 9.595784 29 C 12.078879 10.971223 8.707092 7.933532 8.578062 30 C 10.736703 9.601399 7.367142 6.560582 7.248409 31 C 14.413015 13.184203 10.998360 10.236347 10.948525 32 H 1.081507 3.131059 4.451974 5.289729 4.948037 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067666 6.713542 6.204265 5.459752 3.890423 36 H 5.968351 5.267083 2.909331 2.193814 2.672325 37 H 9.666932 7.913516 6.563190 5.689704 6.816545 38 H 11.481265 9.846249 8.173402 7.352788 8.398461 39 H 13.641685 12.119739 10.246288 9.451094 10.383337 40 H 12.469298 11.511976 9.159511 8.424868 8.945168 41 H 10.031197 9.057595 6.731283 5.943820 6.505292 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990837 4.258808 2.993474 22 C 4.496932 5.669810 6.089224 5.470139 4.288868 23 C 6.443193 7.632944 8.229566 7.774562 6.664533 24 C 6.548695 7.633815 7.999295 7.380102 6.304286 25 C 7.851824 8.847353 9.090765 8.413265 7.412853 26 C 8.979917 10.010953 10.346719 9.736223 8.728460 27 C 10.203117 11.171048 11.414706 10.762303 9.809448 28 C 10.436164 11.302931 11.375522 10.633692 9.759849 29 C 9.488971 10.292176 10.250902 9.440879 8.607175 30 C 8.163718 9.024845 9.053229 8.259838 7.358775 31 C 11.795122 12.613649 12.624026 11.864167 11.041696 32 H 5.005560 5.248924 5.513555 5.407299 5.112091 33 H 4.298770 5.443531 6.359317 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298828 8.492487 9.167842 8.784359 7.692205 38 H 9.029306 10.128601 10.602713 10.077412 9.028765 39 H 11.088537 12.080380 12.383991 11.772542 10.809208 40 H 9.900593 10.605978 10.423777 9.553106 8.808430 41 H 7.490960 8.284567 8.200075 7.335846 6.471752 42 H 4.057577 5.019979 5.112656 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736673 3.022748 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421199 6.335052 5.220265 4.269945 2.798287 29 C 6.471814 5.546467 4.968244 3.758878 2.422719 30 C 5.106328 4.161621 3.791412 2.479557 1.402105 31 C 8.800374 7.748970 6.625304 5.700065 4.228426 32 H 6.612668 7.826214 9.879502 10.032858 11.374714 33 H 4.664094 5.294519 6.644903 7.241352 8.686903 34 H 3.877925 4.602576 6.254231 6.589416 7.958683 35 H 6.017405 7.071573 9.156903 8.892214 9.919490 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233822 2.940844 38 H 6.219147 4.854647 2.718950 2.747662 2.166344 39 H 8.166646 6.883726 5.063788 4.656661 3.406818 40 H 6.950098 6.186251 5.913345 4.627141 3.406991 41 H 4.470019 3.766178 4.061769 2.666666 2.147617 42 H 2.704528 3.907150 6.125392 5.930429 7.121785 43 H 2.774475 3.498901 5.240917 5.406954 6.719441 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514772 13.762906 13.980270 12.975101 11.647443 33 H 9.542514 10.893585 11.451538 10.755941 9.386312 34 H 8.973000 10.252540 10.626298 9.791790 8.445577 35 H 11.171589 12.191718 12.097101 10.955524 9.814580 36 H 6.257554 7.326544 7.312981 6.216659 4.919300 37 H 2.892375 4.226071 5.273716 5.306892 4.315679 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148699 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324844 9.473214 9.583811 8.563353 7.278421 43 H 7.728763 8.978020 9.337698 8.526215 7.202067 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870288 4.163016 0.000000 34 H 12.012840 5.207628 3.827116 0.000000 35 H 13.300742 6.174462 7.348740 4.269267 0.000000 36 H 8.629069 6.802468 5.446031 4.514025 5.833236 37 H 6.606347 10.720659 7.257666 7.001220 10.079058 38 H 4.580096 12.516848 9.272406 8.892875 11.458239 39 H 2.671814 14.649737 11.612873 11.070332 13.162596 40 H 2.675402 13.315057 11.383895 10.304197 11.068603 41 H 4.599145 10.896259 8.953771 7.886442 8.948000 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711540 5.130924 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615599 2.223470 0.000000 39 H 8.329291 4.671251 2.453896 0.000000 40 H 6.537299 6.331603 4.959601 4.303347 0.000000 41 H 4.105435 4.795779 4.299968 4.959029 2.482000 42 H 2.687252 7.101647 8.496491 10.406122 8.900113 43 H 3.322581 6.073730 7.688753 9.800050 9.057614 41 42 43 41 H 0.000000 42 H 6.537971 0.000000 43 H 6.687933 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349582154 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000032 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 2432 2276. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3208 998. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000373 -0.000000013 -0.000000056 2 9 -0.000000774 -0.000000182 0.000000361 3 9 -0.000000572 0.000000155 -0.000000037 4 8 -0.000000081 0.000000113 -0.000000129 5 1 -0.000000077 -0.000000018 0.000000029 6 7 -0.000000610 0.000000441 -0.000000464 7 7 -0.000000690 0.000000401 -0.000000367 8 7 -0.000000469 0.000000380 -0.000000407 9 7 0.000000245 -0.000000050 0.000000030 10 7 0.000001130 -0.000000425 0.000000350 11 6 -0.000000778 0.000000413 -0.000000421 12 6 -0.000000376 0.000000373 -0.000000425 13 6 -0.000000302 0.000000306 -0.000000348 14 6 -0.000000195 0.000000094 -0.000000119 15 6 -0.000000476 0.000000025 0.000000028 16 6 -0.000000500 -0.000000054 0.000000157 17 6 -0.000000714 -0.000000096 0.000000259 18 6 -0.000000891 -0.000000100 0.000000301 19 6 -0.000000852 -0.000000026 0.000000154 20 6 -0.000000645 0.000000011 0.000000023 21 6 -0.000000101 0.000000094 -0.000000052 22 6 0.000000140 -0.000000031 0.000000006 23 6 0.000000590 -0.000000099 0.000000030 24 6 0.000000523 -0.000000125 0.000000050 25 6 0.000000621 -0.000000187 0.000000129 26 6 0.000000883 -0.000000221 0.000000155 27 6 0.000001003 -0.000000295 0.000000176 28 6 0.000000884 -0.000000297 0.000000261 29 6 0.000000656 -0.000000267 0.000000237 30 6 0.000000509 -0.000000177 0.000000184 31 6 0.000001032 -0.000000371 0.000000298 32 1 -0.000000968 0.000000480 -0.000000451 33 1 -0.000000210 0.000000355 -0.000000433 34 1 -0.000000394 -0.000000042 0.000000115 35 1 -0.000001024 -0.000000185 0.000000409 36 1 -0.000000193 0.000000048 -0.000000031 37 1 0.000000775 -0.000000116 0.000000028 38 1 0.000000981 -0.000000200 0.000000092 39 1 0.000001209 -0.000000312 0.000000197 40 1 0.000000546 -0.000000281 0.000000276 41 1 0.000000323 -0.000000171 0.000000173 42 1 -0.000000399 0.000000310 -0.000000344 43 1 -0.000000130 0.000000343 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001209 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000015 Search for a local minimum. Step number 62 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 62 DE= 1.18D-11 DEPred=-2.57D-12 R=-4.59D+00 Trust test=-4.59D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00086 0.00351 0.00465 0.00481 0.00889 Eigenvalues --- 0.01242 0.01510 0.01533 0.01711 0.01787 Eigenvalues --- 0.01820 0.01866 0.01967 0.02020 0.02061 Eigenvalues --- 0.02064 0.02073 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02176 0.02201 0.02208 0.02246 Eigenvalues --- 0.02289 0.02328 0.02421 0.02483 0.02504 Eigenvalues --- 0.02569 0.03792 0.04648 0.04931 0.05108 Eigenvalues --- 0.05512 0.06156 0.06407 0.07264 0.07435 Eigenvalues --- 0.07867 0.08211 0.09481 0.12606 0.12882 Eigenvalues --- 0.15541 0.15565 0.15814 0.15942 0.15972 Eigenvalues --- 0.15991 0.16003 0.16007 0.16022 0.16109 Eigenvalues --- 0.16212 0.16639 0.19053 0.20564 0.22041 Eigenvalues --- 0.22620 0.22934 0.23236 0.23385 0.23683 Eigenvalues --- 0.23882 0.24385 0.24557 0.24782 0.24907 Eigenvalues --- 0.25072 0.25153 0.25385 0.25825 0.25947 Eigenvalues --- 0.27116 0.28331 0.31934 0.33364 0.34079 Eigenvalues --- 0.34381 0.34616 0.34962 0.35209 0.35315 Eigenvalues --- 0.35357 0.35378 0.35456 0.35540 0.35674 Eigenvalues --- 0.35853 0.35927 0.36340 0.36574 0.39566 Eigenvalues --- 0.40127 0.40556 0.41048 0.41751 0.42375 Eigenvalues --- 0.43187 0.43676 0.44582 0.45346 0.45568 Eigenvalues --- 0.46203 0.46491 0.46647 0.46932 0.48928 Eigenvalues --- 0.49309 0.50777 0.51528 0.52110 0.52169 Eigenvalues --- 0.53231 0.53837 0.54387 0.55679 0.56557 Eigenvalues --- 0.59925 0.65779 1.26315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-5.40875852D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.56727531D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 -0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06303 -0.00000 0.00000 -0.00006 -0.00006 -3.06309 D80 0.07796 -0.00000 0.00000 -0.00006 -0.00006 0.07790 D81 0.09105 -0.00000 0.00000 -0.00006 -0.00006 0.09099 D82 -3.05115 -0.00000 0.00000 -0.00006 -0.00006 -3.05121 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00001 0.00001 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-7.004247D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184805 5.343186 7.723526 2 9 0 -0.332774 7.422825 1.451166 3 9 0 2.956446 10.172032 4.812074 4 8 0 2.719899 5.928275 5.038334 5 1 0 1.770034 5.751495 5.008543 6 7 0 5.165566 6.084207 1.616188 7 7 0 4.921299 8.146249 2.518977 8 7 0 4.750162 7.190532 3.460048 9 7 0 1.883258 7.714275 8.752761 10 7 0 -0.100701 9.169689 15.948712 11 6 0 5.167457 7.431759 1.436022 12 6 0 4.895175 5.971184 2.902124 13 6 0 4.418461 7.541088 4.817351 14 6 0 2.919769 7.320821 5.137693 15 6 0 2.017157 8.107173 4.122115 16 6 0 1.204390 7.406610 3.225046 17 6 0 0.443661 8.112366 2.303405 18 6 0 0.410581 9.510688 2.296936 19 6 0 1.250617 10.169605 3.163457 20 6 0 2.056173 9.500033 4.038299 21 6 0 2.568446 7.838159 6.474821 22 6 0 2.205177 7.114602 7.599464 23 6 0 1.744228 5.491289 9.353242 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310650 11.076049 26 6 0 1.086568 6.428555 12.150744 27 6 0 0.735315 6.902410 13.404877 28 6 0 0.556610 8.278248 13.604548 29 6 0 0.734919 9.169368 12.537030 30 6 0 1.085713 8.685216 11.287153 31 6 0 0.194129 8.770670 14.897386 32 1 0 5.361688 7.901458 0.481394 33 1 0 4.795018 5.055305 3.466188 34 1 0 1.195824 6.324217 3.179036 35 1 0 -0.316393 10.018542 1.665165 36 1 0 2.580948 8.914993 6.606243 37 1 0 1.577289 4.609405 9.956271 38 1 0 1.227697 5.360873 12.019487 39 1 0 0.600341 6.214918 14.232773 40 1 0 0.596830 10.233729 12.693964 41 1 0 1.225670 9.366193 10.455155 42 1 0 4.677843 8.588595 4.957665 43 1 0 5.001613 6.923058 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457585 4.581192 0.966635 0.000000 6 N 6.836200 5.661349 5.639522 4.209120 4.811280 7 N 6.514054 5.410069 3.636308 4.014067 4.675817 8 N 5.307635 5.470448 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766688 4.205559 4.229006 10 N 9.355178 14.604254 11.592047 11.725992 11.613398 11 C 7.265745 5.500259 4.878052 4.607348 5.208520 12 C 5.566543 5.616403 5.005368 3.049108 3.775152 13 C 4.273855 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787518 2.498043 17 C 6.330691 1.343365 4.104842 4.175087 3.827629 18 C 7.068509 2.372146 3.639330 5.067731 4.830368 19 C 6.705316 3.603313 2.372298 4.864446 4.815997 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959778 23 C 1.694703 8.395687 6.633327 4.445370 4.352561 24 C 2.561587 8.533875 6.094021 4.903810 4.849484 25 C 3.994698 9.757135 7.091414 6.362677 6.285009 26 C 4.688753 10.839006 8.447848 7.314671 7.206703 27 C 6.067121 12.012612 9.458336 8.653702 8.537780 28 C 6.771413 12.215868 9.308772 9.142331 9.041470 29 C 6.317568 11.273276 8.100337 8.406858 8.332553 30 C 5.007655 10.017603 6.901950 7.022750 6.963904 31 C 8.196018 13.523873 10.550248 10.566912 10.458877 32 H 8.311788 5.796244 5.449357 5.624785 6.165825 33 H 5.002101 5.996642 5.601130 2.745877 3.466132 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106649 2.222653 3.376111 3.635649 37 H 2.427481 9.159720 7.701146 5.218341 5.081489 38 H 4.401324 10.880079 8.836437 7.161362 7.042731 39 H 6.755793 12.872421 10.486160 9.439936 9.309638 40 H 7.151527 11.626085 8.227745 9.036206 8.973992 41 H 4.956443 9.342229 5.957292 6.587408 6.559570 42 H 4.939423 6.225820 2.343433 3.304142 4.062891 43 H 3.918035 6.718728 3.901164 2.532558 3.473099 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578030 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684517 12.123628 14 C 4.355895 3.397813 2.486324 3.781253 11.376277 15 C 4.503836 3.317472 2.957681 4.649213 12.061620 16 C 4.475276 3.854999 3.560114 5.577737 12.911366 17 C 5.184794 4.482953 4.553411 6.620053 13.697031 18 C 5.900345 4.717793 5.056472 6.861017 13.665602 19 C 5.866119 4.240664 4.605394 6.137524 12.895296 20 C 5.215633 3.514260 3.595240 5.044301 12.108640 21 C 5.781669 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480514 7.990605 6.830286 2.306854 7.773970 24 C 8.884564 8.037240 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390934 26 C 11.301932 10.508405 9.462067 3.719419 4.831976 27 C 12.620213 11.729128 10.728543 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182514 10.905684 10.120750 4.213867 3.512525 30 C 10.813789 9.585568 8.770738 2.828771 4.834504 31 C 14.433382 13.265031 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452478 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273050 4.199363 3.669167 5.785433 13.146950 35 H 6.747834 5.627424 6.073650 7.770594 14.310374 36 H 6.292396 4.772207 4.192588 2.556567 9.723057 37 H 9.198248 8.888477 7.676605 3.343991 7.714998 38 H 11.147137 10.566964 9.435010 4.079187 5.631210 39 H 13.417772 12.633833 11.585527 5.824473 3.488062 40 H 12.681049 11.251177 10.572437 4.851353 3.494584 41 H 10.218687 8.839054 8.129396 2.461585 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998969 43 H 3.981911 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786002 2.563214 1.569858 0.000000 16 C 4.348234 3.973238 3.589397 2.570623 1.398610 17 C 4.850755 4.975852 4.737649 3.845886 2.404916 18 C 5.262222 5.745078 5.127857 4.377378 2.807529 19 C 5.081483 5.565774 4.436182 3.846979 2.400049 20 C 4.552987 4.669433 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621120 23 C 8.841170 7.195532 5.650442 4.743410 5.855085 24 C 9.039275 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043799 7.012344 6.164793 7.039773 26 C 11.509358 10.012574 8.131290 7.303399 8.254855 27 C 12.774098 11.334877 9.365846 8.561147 9.447976 28 C 13.040302 11.776569 9.626636 8.842444 9.595781 29 C 12.078868 10.971214 8.707079 7.933529 8.578065 30 C 10.736693 9.601390 7.367128 6.560579 7.248413 31 C 14.413015 13.184205 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178594 34 H 4.476451 3.726460 3.814477 2.793124 2.177823 35 H 6.067665 6.713540 6.204265 5.459752 3.890423 36 H 5.968350 5.267082 2.909330 2.193814 2.672326 37 H 9.666935 7.913520 6.563194 5.689704 6.816542 38 H 11.481290 9.846278 8.173437 7.352795 8.398446 39 H 13.641704 12.119761 10.246313 9.451098 10.383324 40 H 12.469279 11.511959 9.159487 8.424863 8.945176 41 H 10.031176 9.057574 6.731252 5.943814 6.505305 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773776 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401944 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669807 6.089221 5.470136 4.288867 23 C 6.443187 7.632936 8.229559 7.774557 6.664529 24 C 6.548689 7.633809 7.999288 7.380096 6.304283 25 C 7.851818 8.847345 9.090758 8.413259 7.412850 26 C 8.979897 10.010925 10.346692 9.736205 8.728451 27 C 10.203098 11.171022 11.414680 10.762286 9.809439 28 C 10.436160 11.302925 11.375514 10.633685 9.759844 29 C 9.488981 10.292190 10.250914 9.440885 8.607176 30 C 8.163730 9.024861 9.053243 8.259845 7.358777 31 C 11.795118 12.613643 12.624018 11.864160 11.041691 32 H 5.005560 5.248924 5.513554 5.407297 5.112089 33 H 4.298767 5.443528 6.359314 6.229807 5.252066 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870998 4.861633 3.898283 2.685516 37 H 7.298822 8.492479 9.167835 8.784353 7.692202 38 H 9.029273 10.128558 10.602672 10.077386 9.028753 39 H 11.088510 12.080343 12.383954 11.772518 10.809196 40 H 9.900613 10.606006 10.423803 9.553121 8.808435 41 H 7.490988 8.284603 8.200109 7.335868 6.471761 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422799 28 C 7.421198 6.335052 5.220267 4.269945 2.798288 29 C 6.471810 5.546465 4.968247 3.758878 2.422719 30 C 5.106324 4.161620 3.791415 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826214 9.879505 10.032860 11.374716 33 H 4.664094 5.294521 6.644908 7.241356 8.686908 34 H 3.877925 4.602574 6.254225 6.589411 7.958678 35 H 6.017404 7.071569 9.156894 8.892206 9.919481 36 H 1.084896 2.090239 4.468540 3.875942 4.928141 37 H 4.850540 3.496397 1.081311 2.233823 2.940846 38 H 6.219154 4.854651 2.718948 2.747663 2.166344 39 H 8.166650 6.883728 5.063787 4.656661 3.406818 40 H 6.950091 6.186248 5.913348 4.627141 3.406991 41 H 4.470011 3.766174 4.061773 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240926 5.406961 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514784 13.762916 13.980269 12.975090 11.647432 33 H 9.542532 10.893601 11.451542 10.755933 9.386304 34 H 8.972979 10.252521 10.626294 9.791801 8.445590 35 H 11.171557 12.191687 12.097092 10.955538 9.814597 36 H 6.257558 7.326546 7.312979 6.216652 4.919293 37 H 2.892373 4.226071 5.273720 5.306898 4.315685 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324866 9.473233 9.583812 8.563336 7.278403 43 H 7.728794 8.978046 9.337703 8.526198 7.202048 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012837 5.207628 3.827113 0.000000 35 H 13.300733 6.174461 7.348737 4.269267 0.000000 36 H 8.629066 6.802466 5.446030 4.514026 5.833238 37 H 6.606351 10.720662 7.257671 7.001215 10.079050 38 H 4.580096 12.516871 9.272437 8.892841 11.458189 39 H 2.671814 14.649754 11.612897 11.070304 13.162551 40 H 2.675402 13.315038 11.383880 10.304219 11.068636 41 H 4.599145 10.896239 8.953752 7.886470 8.948042 42 H 10.905727 4.580045 3.836975 4.518338 6.150423 43 H 10.711544 5.130924 2.772921 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615608 2.223462 0.000000 39 H 8.329296 4.671249 2.453895 0.000000 40 H 6.537288 6.331610 4.959600 4.303347 0.000000 41 H 4.105422 4.795785 4.299968 4.959029 2.482000 42 H 2.687250 7.101651 8.496530 10.406152 8.900081 43 H 3.322580 6.073737 7.688805 9.800089 9.057582 41 42 43 41 H 0.000000 42 H 6.537932 0.000000 43 H 6.687892 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350939001 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000052 -0.000030 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2253. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2035 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 1717 221. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000377 -0.000000037 -0.000000048 2 9 -0.000000753 -0.000000166 0.000000372 3 9 -0.000000572 0.000000122 -0.000000074 4 8 -0.000000147 0.000000030 -0.000000094 5 1 0.000000007 0.000000010 0.000000028 6 7 -0.000000573 0.000000410 -0.000000438 7 7 -0.000000738 0.000000371 -0.000000430 8 7 -0.000000430 0.000000335 -0.000000327 9 7 0.000000266 -0.000000101 0.000000028 10 7 0.000001126 -0.000000417 0.000000377 11 6 -0.000000755 0.000000499 -0.000000458 12 6 -0.000000436 0.000000374 -0.000000461 13 6 -0.000000287 0.000000266 -0.000000309 14 6 -0.000000205 0.000000186 -0.000000113 15 6 -0.000000439 0.000000055 0.000000066 16 6 -0.000000552 -0.000000018 0.000000085 17 6 -0.000000757 -0.000000163 0.000000231 18 6 -0.000000873 -0.000000118 0.000000272 19 6 -0.000000776 -0.000000021 0.000000225 20 6 -0.000000703 0.000000050 0.000000043 21 6 -0.000000095 -0.000000007 -0.000000069 22 6 0.000000150 0.000000065 -0.000000018 23 6 0.000000589 -0.000000073 0.000000035 24 6 0.000000457 -0.000000104 0.000000072 25 6 0.000000647 -0.000000181 0.000000135 26 6 0.000000898 -0.000000224 0.000000100 27 6 0.000001035 -0.000000293 0.000000223 28 6 0.000000897 -0.000000315 0.000000232 29 6 0.000000617 -0.000000240 0.000000207 30 6 0.000000514 -0.000000222 0.000000170 31 6 0.000001015 -0.000000364 0.000000319 32 1 -0.000000964 0.000000478 -0.000000458 33 1 -0.000000217 0.000000378 -0.000000421 34 1 -0.000000398 -0.000000027 0.000000124 35 1 -0.000001047 -0.000000185 0.000000403 36 1 -0.000000183 0.000000059 -0.000000050 37 1 0.000000779 -0.000000126 0.000000029 38 1 0.000000999 -0.000000190 0.000000101 39 1 0.000001220 -0.000000307 0.000000204 40 1 0.000000532 -0.000000291 0.000000278 41 1 0.000000299 -0.000000176 0.000000169 42 1 -0.000000385 0.000000321 -0.000000344 43 1 -0.000000140 0.000000357 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001220 RMS 0.000000431 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 0.000000020 Search for a local minimum. Step number 63 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 63 DE= -1.59D-11 DEPred=-7.00D-12 R= 2.27D+00 Trust test= 2.27D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00083 0.00352 0.00469 0.00490 0.00883 Eigenvalues --- 0.01237 0.01511 0.01533 0.01711 0.01787 Eigenvalues --- 0.01819 0.01872 0.01958 0.02019 0.02060 Eigenvalues --- 0.02064 0.02078 0.02127 0.02133 0.02168 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02269 Eigenvalues --- 0.02288 0.02328 0.02421 0.02483 0.02504 Eigenvalues --- 0.02569 0.03799 0.04646 0.04929 0.05132 Eigenvalues --- 0.05513 0.06144 0.06406 0.07268 0.07436 Eigenvalues --- 0.07872 0.08211 0.09477 0.12604 0.12915 Eigenvalues --- 0.15549 0.15584 0.15804 0.15944 0.15970 Eigenvalues --- 0.15992 0.16003 0.16007 0.16021 0.16109 Eigenvalues --- 0.16216 0.16695 0.19055 0.20513 0.22039 Eigenvalues --- 0.22626 0.22929 0.23229 0.23398 0.23682 Eigenvalues --- 0.23882 0.24387 0.24564 0.24780 0.24906 Eigenvalues --- 0.25071 0.25158 0.25389 0.25829 0.25973 Eigenvalues --- 0.27099 0.28321 0.31932 0.33364 0.34047 Eigenvalues --- 0.34374 0.34618 0.34962 0.35208 0.35316 Eigenvalues --- 0.35357 0.35380 0.35457 0.35541 0.35675 Eigenvalues --- 0.35852 0.35928 0.36314 0.36587 0.39548 Eigenvalues --- 0.40126 0.40596 0.41039 0.41751 0.42376 Eigenvalues --- 0.43221 0.43688 0.44569 0.45350 0.45586 Eigenvalues --- 0.46205 0.46503 0.46643 0.46959 0.48933 Eigenvalues --- 0.49268 0.50789 0.51497 0.52092 0.52162 Eigenvalues --- 0.53289 0.53857 0.54396 0.55672 0.56550 Eigenvalues --- 0.59912 0.65719 1.26322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-8.27862809D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.29835474D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00001 -0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32773 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13387 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98403 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00001 0.00001 -1.94748 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00001 0.00001 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06309 0.00000 0.00000 0.00007 0.00007 -3.06302 D80 0.07790 0.00000 0.00000 0.00007 0.00007 0.07797 D81 0.09099 0.00000 0.00000 0.00007 0.00007 0.09106 D82 -3.05121 0.00000 0.00000 0.00007 0.00007 -3.05114 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00001 -0.00001 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00068 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.011258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184786 5.343186 7.723522 2 9 0 -0.332768 7.422861 1.451155 3 9 0 2.956467 10.172030 4.812078 4 8 0 2.719880 5.928276 5.038331 5 1 0 1.770012 5.751504 5.008537 6 7 0 5.165560 6.084188 1.616192 7 7 0 4.921308 8.146231 2.518982 8 7 0 4.750159 7.190515 3.460052 9 7 0 1.883254 7.714276 8.752760 10 7 0 -0.100698 9.169683 15.948716 11 6 0 5.167463 7.431740 1.436028 12 6 0 4.895163 5.971165 2.902127 13 6 0 4.418457 7.541072 4.817355 14 6 0 2.919762 7.320820 5.137692 15 6 0 2.017161 8.107181 4.122112 16 6 0 1.204390 7.406629 3.225040 17 6 0 0.443670 8.112393 2.303398 18 6 0 0.410604 9.510715 2.296931 19 6 0 1.250643 10.169623 3.163455 20 6 0 2.056190 9.500042 4.038300 21 6 0 2.568441 7.838158 6.474820 22 6 0 2.205168 7.114603 7.599462 23 6 0 1.744214 5.491290 9.353239 24 6 0 1.633760 6.831454 9.734282 25 6 0 1.264325 7.310651 11.076050 26 6 0 1.086645 6.428561 12.150761 27 6 0 0.735393 6.902414 13.404896 28 6 0 0.556611 8.278245 13.604550 29 6 0 0.734844 9.169359 12.537015 30 6 0 1.085639 8.685210 11.287137 31 6 0 0.194131 8.770666 14.897389 32 1 0 5.361702 7.901438 0.481400 33 1 0 4.794996 5.055287 3.466191 34 1 0 1.195813 6.324235 3.179028 35 1 0 -0.316363 10.018577 1.665158 36 1 0 2.580950 8.914992 6.606243 37 1 0 1.577265 4.609407 9.956267 38 1 0 1.227839 5.360886 12.019519 39 1 0 0.600480 6.214927 14.232806 40 1 0 0.596697 10.233715 12.693936 41 1 0 1.225537 9.366182 10.455126 42 1 0 4.677849 8.588577 4.957671 43 1 0 5.001601 6.923036 5.505288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071472 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799804 4.941688 4.256362 0.000000 5 H 2.776671 4.457588 4.581192 0.966635 0.000000 6 N 6.836196 5.661351 5.639524 4.209120 4.811281 7 N 6.514050 5.410068 3.636310 4.014067 4.675817 8 N 5.307630 5.470448 3.732926 2.864655 3.653742 9 N 2.602368 7.636041 4.766688 4.205559 4.229007 10 N 9.355176 14.604263 11.592051 11.725991 11.613398 11 C 7.265742 5.500259 4.878054 4.607348 5.208520 12 C 5.566538 5.616405 5.005369 3.049108 3.775153 13 C 4.273850 5.824038 3.009881 2.352681 3.202087 14 C 3.337325 4.917308 2.869977 1.410321 1.949707 15 C 4.542897 3.622771 2.371065 2.465948 2.529040 16 C 5.045326 2.347293 3.638119 2.787519 2.498045 17 C 6.330698 1.343365 4.104842 4.175088 3.827631 18 C 7.068516 2.372146 3.639330 5.067732 4.830369 19 C 6.705320 3.603313 2.372298 4.864446 4.815998 20 C 5.556694 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816072 2.891752 2.394595 2.672377 22 C 1.775872 6.658665 4.204976 2.869093 2.959779 23 C 1.694703 8.395699 6.633327 4.445370 4.352564 24 C 2.561587 8.533885 6.094021 4.903809 4.849487 25 C 3.994697 9.757146 7.091416 6.362676 6.285011 26 C 4.688753 10.839047 8.447844 7.314671 7.206716 27 C 6.067120 12.012650 9.458334 8.653701 8.537791 28 C 6.771412 12.215878 9.308775 9.142330 9.041471 29 C 6.317566 11.273258 8.100346 8.406857 8.332543 30 C 5.007654 10.017582 6.901958 7.022749 6.963893 31 C 8.196017 13.523883 10.550252 10.566911 10.458878 32 H 8.311785 5.796244 5.449359 5.624785 6.165826 33 H 5.002095 5.996644 5.601130 2.745877 3.466133 34 H 4.753204 2.555207 4.535667 2.436508 2.001207 35 H 8.051013 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635648 37 H 2.427481 9.159732 7.701147 5.218341 5.081493 38 H 4.401323 10.880144 8.836428 7.161361 7.042755 39 H 6.755793 12.872477 10.486155 9.439936 9.309656 40 H 7.151525 11.626045 8.227758 9.036205 8.973975 41 H 4.956441 9.342179 5.957306 6.587407 6.559548 42 H 4.939418 6.225820 2.343432 3.304142 4.062891 43 H 3.918027 6.718728 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022551 6.948118 6.042039 0.000000 10 N 15.578029 14.374482 13.543066 7.605002 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807344 14.331874 13 C 3.595569 2.429320 1.440551 4.684514 12.123627 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649216 12.061624 16 C 4.475278 3.854998 3.560115 5.577741 12.911373 17 C 5.184796 4.482952 4.553411 6.620059 13.697040 18 C 5.900348 4.717793 5.056473 6.861022 13.665613 19 C 5.866121 4.240665 4.605395 6.137528 12.895305 20 C 5.215635 3.514261 3.595241 5.044304 12.108646 21 C 5.781670 4.612975 3.777322 2.381983 9.932370 22 C 6.754643 5.852602 4.859780 1.339154 8.902270 23 C 8.480509 7.990601 6.830280 2.306854 7.773968 24 C 8.884560 8.037236 7.014758 1.343506 6.862568 25 C 10.305957 9.343186 8.376687 2.437962 5.390933 26 C 11.301915 10.508387 9.462047 3.719417 4.831976 27 C 12.620199 11.729113 10.728526 4.859946 3.508643 28 C 13.029851 11.914605 11.030859 5.061413 2.592649 29 C 12.182524 10.905698 10.120762 4.213869 3.512525 30 C 10.813799 9.585583 8.770751 2.828775 4.834504 31 C 14.433380 13.265032 12.412370 6.459532 1.162509 32 H 2.151423 2.098955 3.122781 8.974966 16.452480 33 H 2.149057 3.235289 2.135708 6.595172 14.025317 34 H 4.273052 4.199362 3.669168 5.785437 13.146955 35 H 6.747837 5.627423 6.073650 7.770600 14.310386 36 H 6.292398 4.772208 4.192589 2.556567 9.723060 37 H 9.198244 8.888473 7.676600 3.343991 7.714993 38 H 11.147108 10.566932 9.434974 4.079182 5.631210 39 H 13.417749 12.633810 11.585501 5.824471 3.488062 40 H 12.681068 11.251201 10.572461 4.851357 3.494584 41 H 10.218709 8.839082 8.129424 2.461591 5.654825 42 H 4.204201 2.490410 2.050041 4.793419 11.998969 43 H 3.981911 3.228107 2.077921 4.571239 11.838331 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262223 5.745080 5.127857 4.377378 2.807529 19 C 5.081484 5.565775 4.436182 3.846978 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501601 1.476136 2.431361 22 C 6.845706 5.532493 3.580593 2.571670 3.621122 23 C 8.841166 7.195527 5.650436 4.743409 5.855090 24 C 9.039272 7.619395 5.695109 4.798117 5.768096 25 C 10.400922 9.043794 7.012339 6.164793 7.039777 26 C 11.509342 10.012555 8.131267 7.303396 8.254867 27 C 12.774085 11.334860 9.365827 8.561145 9.447987 28 C 13.040301 11.776566 9.626634 8.842445 9.595785 29 C 12.078880 10.971224 8.707093 7.933533 8.578062 30 C 10.736705 9.601401 7.367144 6.560583 7.248409 31 C 14.413015 13.184203 10.998359 10.236347 10.948526 32 H 1.081507 3.131059 4.451974 5.289729 4.948037 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476451 3.726462 3.814478 2.793124 2.177823 35 H 6.067666 6.713541 6.204265 5.459752 3.890423 36 H 5.968351 5.267083 2.909331 2.193814 2.672325 37 H 9.666932 7.913515 6.563189 5.689704 6.816546 38 H 11.481261 9.846244 8.173396 7.352787 8.398463 39 H 13.641683 12.119736 10.246284 9.451094 10.383339 40 H 12.469301 11.511979 9.159514 8.424869 8.945168 41 H 10.031200 9.057598 6.731287 5.943821 6.505291 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550764 4.689415 4.990838 4.258808 2.993474 22 C 4.496933 5.669811 6.089225 5.470139 4.288869 23 C 6.443195 7.632946 8.229568 7.774563 6.664533 24 C 6.548696 7.633817 7.999297 7.380103 6.304286 25 C 7.851825 8.847355 9.090767 8.413267 7.412854 26 C 8.979921 10.010958 10.346723 9.736226 8.728462 27 C 10.203120 11.171053 11.414711 10.762307 9.809450 28 C 10.436166 11.302933 11.375524 10.633694 9.759850 29 C 9.488971 10.292176 10.250901 9.440879 8.607175 30 C 8.163717 9.024844 9.053228 8.259837 7.358775 31 C 11.795124 12.613652 12.624028 11.864168 11.041697 32 H 5.005560 5.248924 5.513555 5.407299 5.112091 33 H 4.298769 5.443530 6.359316 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898282 2.685515 37 H 7.298829 8.492489 9.167844 8.784360 7.692205 38 H 9.029311 10.128609 10.602720 10.077416 9.028767 39 H 11.088542 12.080387 12.383997 11.772546 10.809210 40 H 9.900591 10.605975 10.423775 9.553105 8.808430 41 H 7.490957 8.284562 8.200070 7.335844 6.471751 42 H 4.057577 5.019978 5.112656 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537114 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033158 4.736673 3.022748 2.510185 1.401663 27 C 7.229221 5.992355 4.407370 3.779617 2.422798 28 C 7.421199 6.335052 5.220265 4.269945 2.798287 29 C 6.471814 5.546467 4.968244 3.758878 2.422719 30 C 5.106329 4.161622 3.791412 2.479557 1.402105 31 C 8.800374 7.748971 6.625304 5.700065 4.228426 32 H 6.612669 7.826214 9.879502 10.032858 11.374714 33 H 4.664094 5.294519 6.644901 7.241351 8.686902 34 H 3.877926 4.602577 6.254232 6.589417 7.958684 35 H 6.017405 7.071574 9.156905 8.892216 9.919492 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233822 2.940844 38 H 6.219146 4.854646 2.718951 2.747662 2.166344 39 H 8.166646 6.883726 5.063788 4.656661 3.406818 40 H 6.950099 6.186251 5.913345 4.627141 3.406991 41 H 4.470020 3.766178 4.061769 2.666666 2.147617 42 H 2.704528 3.907149 6.125392 5.930428 7.121784 43 H 2.774475 3.498900 5.240916 5.406952 6.719440 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427398 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514770 13.762904 13.980269 12.975102 11.647444 33 H 9.542511 10.893582 11.451537 10.755942 9.386313 34 H 8.973004 10.252543 10.626299 9.791789 8.445576 35 H 11.171595 12.191723 12.097104 10.955523 9.814579 36 H 6.257553 7.326543 7.312981 6.216660 4.919301 37 H 2.892375 4.226071 5.273716 5.306892 4.315678 38 H 1.084938 2.130277 3.387308 3.874960 3.407012 39 H 2.148699 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324840 9.473211 9.583811 8.563355 7.278424 43 H 7.728758 8.978016 9.337697 8.526217 7.202069 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870287 4.163016 0.000000 34 H 12.012841 5.207628 3.827115 0.000000 35 H 13.300745 6.174462 7.348739 4.269267 0.000000 36 H 8.629069 6.802468 5.446031 4.514025 5.833237 37 H 6.606347 10.720659 7.257665 7.001222 10.079060 38 H 4.580097 12.516844 9.272401 8.892881 11.458247 39 H 2.671814 14.649734 11.612870 11.070337 13.162604 40 H 2.675402 13.315060 11.383897 10.304195 11.068600 41 H 4.599145 10.896262 8.953774 7.886439 8.947995 42 H 10.905727 4.580045 3.836975 4.518339 6.150422 43 H 10.711539 5.130924 2.772920 4.500452 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615597 2.223472 0.000000 39 H 8.329290 4.671251 2.453896 0.000000 40 H 6.537300 6.331602 4.959601 4.303347 0.000000 41 H 4.105437 4.795778 4.299968 4.959029 2.482000 42 H 2.687252 7.101646 8.496484 10.406118 8.900117 43 H 3.322581 6.073728 7.688744 9.800044 9.057618 41 42 43 41 H 0.000000 42 H 6.537977 0.000000 43 H 6.687938 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156150 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349338473 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000059 0.000035 -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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2035 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2520 1731. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000374 -0.000000025 -0.000000056 2 9 -0.000000779 -0.000000185 0.000000360 3 9 -0.000000553 0.000000173 -0.000000014 4 8 -0.000000091 0.000000122 -0.000000139 5 1 -0.000000073 -0.000000027 0.000000036 6 7 -0.000000619 0.000000447 -0.000000464 7 7 -0.000000690 0.000000406 -0.000000358 8 7 -0.000000480 0.000000397 -0.000000403 9 7 0.000000239 -0.000000041 0.000000021 10 7 0.000001128 -0.000000427 0.000000348 11 6 -0.000000774 0.000000390 -0.000000416 12 6 -0.000000360 0.000000369 -0.000000442 13 6 -0.000000307 0.000000313 -0.000000361 14 6 -0.000000163 0.000000089 -0.000000133 15 6 -0.000000495 0.000000023 0.000000023 16 6 -0.000000478 -0.000000062 0.000000188 17 6 -0.000000707 -0.000000085 0.000000252 18 6 -0.000000899 -0.000000084 0.000000313 19 6 -0.000000868 -0.000000014 0.000000126 20 6 -0.000000663 -0.000000028 0.000000005 21 6 -0.000000108 0.000000122 -0.000000056 22 6 0.000000129 -0.000000038 0.000000025 23 6 0.000000586 -0.000000102 0.000000040 24 6 0.000000542 -0.000000143 0.000000039 25 6 0.000000612 -0.000000195 0.000000132 26 6 0.000000881 -0.000000225 0.000000162 27 6 0.000000996 -0.000000315 0.000000166 28 6 0.000000876 -0.000000289 0.000000278 29 6 0.000000668 -0.000000261 0.000000231 30 6 0.000000509 -0.000000163 0.000000186 31 6 0.000001040 -0.000000371 0.000000292 32 1 -0.000000971 0.000000479 -0.000000442 33 1 -0.000000208 0.000000352 -0.000000434 34 1 -0.000000391 -0.000000040 0.000000114 35 1 -0.000001014 -0.000000191 0.000000415 36 1 -0.000000190 0.000000044 -0.000000031 37 1 0.000000776 -0.000000105 0.000000021 38 1 0.000000975 -0.000000193 0.000000094 39 1 0.000001205 -0.000000312 0.000000194 40 1 0.000000550 -0.000000277 0.000000276 41 1 0.000000329 -0.000000170 0.000000177 42 1 -0.000000400 0.000000302 -0.000000342 43 1 -0.000000133 0.000000342 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001205 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000024 Search for a local minimum. Step number 64 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 64 DE= -4.09D-12 DEPred=-9.01D-12 R= 4.54D-01 Trust test= 4.54D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00087 0.00352 0.00461 0.00479 0.00889 Eigenvalues --- 0.01243 0.01509 0.01533 0.01710 0.01787 Eigenvalues --- 0.01820 0.01866 0.01969 0.02020 0.02062 Eigenvalues --- 0.02064 0.02072 0.02127 0.02133 0.02160 Eigenvalues --- 0.02170 0.02176 0.02201 0.02208 0.02244 Eigenvalues --- 0.02289 0.02329 0.02422 0.02483 0.02505 Eigenvalues --- 0.02569 0.03788 0.04649 0.04932 0.05105 Eigenvalues --- 0.05512 0.06158 0.06407 0.07262 0.07430 Eigenvalues --- 0.07863 0.08211 0.09481 0.12606 0.12869 Eigenvalues --- 0.15517 0.15570 0.15816 0.15938 0.15972 Eigenvalues --- 0.15991 0.16004 0.16007 0.16022 0.16110 Eigenvalues --- 0.16210 0.16614 0.19053 0.20583 0.22041 Eigenvalues --- 0.22620 0.22936 0.23238 0.23366 0.23681 Eigenvalues --- 0.23882 0.24386 0.24562 0.24780 0.24907 Eigenvalues --- 0.25072 0.25153 0.25395 0.25823 0.25948 Eigenvalues --- 0.27117 0.28340 0.31923 0.33368 0.34086 Eigenvalues --- 0.34384 0.34619 0.34962 0.35210 0.35315 Eigenvalues --- 0.35357 0.35377 0.35456 0.35540 0.35675 Eigenvalues --- 0.35854 0.35928 0.36352 0.36578 0.39561 Eigenvalues --- 0.40135 0.40545 0.41056 0.41751 0.42376 Eigenvalues --- 0.43177 0.43671 0.44585 0.45346 0.45568 Eigenvalues --- 0.46199 0.46484 0.46649 0.46925 0.48932 Eigenvalues --- 0.49323 0.50762 0.51531 0.52106 0.52161 Eigenvalues --- 0.53192 0.53835 0.54394 0.55701 0.56561 Eigenvalues --- 0.59929 0.65798 1.26312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.35486634D-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: 0.41954 0.58046 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.35591 0.00000 -0.00000 0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 -0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 -0.00000 0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 -0.00000 0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 -0.00000 0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 -0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 -0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 -0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 -0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 -0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 -0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 -0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 -0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 -0.00000 0.00000 -0.00000 2.64299 R24 2.63792 0.00000 -0.00000 0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 -0.00000 0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 -0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 -0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 -0.00000 0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 0.00000 2.64118 R34 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 -0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 -0.00000 0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 -0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 -0.00000 0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 -0.00000 0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 -0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 -0.00000 0.00000 2.04978 R46 2.04888 -0.00000 -0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 -0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 -0.00000 0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 -0.00000 0.00000 1.91505 A6 2.10936 -0.00000 -0.00000 0.00000 -0.00000 2.10936 A7 2.25818 0.00000 -0.00000 0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 -0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 -0.00000 -0.00000 -0.00000 2.12042 A12 1.92611 -0.00000 -0.00000 0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 -0.00000 0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 -0.00000 0.00000 2.14184 A15 1.96406 0.00000 -0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 -0.00000 -0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 -0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 0.00000 1.83700 A22 1.94715 -0.00000 -0.00000 0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 -0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 -0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 -0.00000 0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 -0.00000 0.00000 2.06864 A30 2.08259 -0.00000 -0.00000 0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 0.00000 2.13207 A32 2.06633 0.00000 -0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 -0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 -0.00000 0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 -0.00000 0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 0.00000 2.10769 A42 2.10776 -0.00000 -0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 -0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 -0.00000 0.00000 -0.00000 2.00751 A46 1.96466 0.00000 -0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 -0.00000 0.00000 2.19018 A48 2.12721 -0.00000 -0.00000 0.00000 0.00000 2.12721 A49 1.94606 -0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 -0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 -0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 -0.00000 0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 -0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 -0.00000 0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 -0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 0.00000 2.09072 A62 2.10084 -0.00000 -0.00000 0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 -0.00000 0.00000 2.09162 A64 2.09349 0.00000 -0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 -0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 -0.00000 0.00000 2.09134 A69 2.10092 -0.00000 -0.00000 0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 -0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 -0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 -0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 -0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 -0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 -0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 -0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 -0.00000 0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 -0.00000 0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 -0.00000 0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 -0.00000 0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 -0.00000 0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 -0.00000 0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 -0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 -0.00000 0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 -0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 -0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98403 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 -0.00000 -0.00000 -0.00000 0.10805 D46 -3.02065 -0.00000 -0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 -0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 -0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 -0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 -0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 -0.00000 0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 -0.00000 0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 -0.00000 0.00000 0.00000 -0.02399 D54 3.04532 -0.00000 -0.00000 0.00000 -0.00000 3.04532 D55 0.06257 -0.00000 -0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 -0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 -0.00000 0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 -0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 -0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 -0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 -0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 -0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 0.00000 3.05005 D70 -0.04474 0.00000 -0.00000 0.00000 0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 -0.00000 0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 -0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 0.00000 -0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 -0.00000 0.00000 -0.00000 0.00676 D79 -3.06302 -0.00000 -0.00004 -0.00000 -0.00004 -3.06306 D80 0.07797 -0.00000 -0.00004 -0.00000 -0.00004 0.07793 D81 0.09106 -0.00000 -0.00004 -0.00000 -0.00004 0.09102 D82 -3.05114 -0.00000 -0.00004 -0.00000 -0.00004 -3.05118 D83 -3.13873 0.00000 -0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 -0.00000 0.00000 -0.00000 0.01008 D85 0.00347 0.00000 -0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 -0.00000 0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 -0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 -0.00000 0.00000 -0.00584 D95 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 -0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 -0.00000 0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00067 D104 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 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=-1.146559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184798 5.343186 7.723524 2 9 0 -0.332774 7.422840 1.451165 3 9 0 2.956457 10.172031 4.812075 4 8 0 2.719893 5.928275 5.038333 5 1 0 1.770026 5.751499 5.008541 6 7 0 5.165564 6.084199 1.616189 7 7 0 4.921302 8.146241 2.518978 8 7 0 4.750161 7.190525 3.460049 9 7 0 1.883257 7.714276 8.752760 10 7 0 -0.100702 9.169686 15.948713 11 6 0 5.167458 7.431751 1.436023 12 6 0 4.895171 5.971176 2.902125 13 6 0 4.418460 7.541081 4.817352 14 6 0 2.919767 7.320821 5.137692 15 6 0 2.017159 8.107176 4.122115 16 6 0 1.204389 7.406618 3.225045 17 6 0 0.443664 8.112378 2.303404 18 6 0 0.410590 9.510700 2.296936 19 6 0 1.250628 10.169613 3.163458 20 6 0 2.056181 9.500037 4.038300 21 6 0 2.568445 7.838159 6.474820 22 6 0 2.205174 7.114602 7.599463 23 6 0 1.744223 5.491290 9.353241 24 6 0 1.633763 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086600 6.428558 12.150751 27 6 0 0.735347 6.902412 13.404885 28 6 0 0.556609 8.278247 13.604548 29 6 0 0.734887 9.169364 12.537023 30 6 0 1.085682 8.685214 11.287146 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361692 7.901449 0.481395 33 1 0 4.795012 5.055297 3.466189 34 1 0 1.195819 6.324225 3.179035 35 1 0 -0.316382 10.018558 1.665165 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577279 4.609406 9.956269 38 1 0 1.227756 5.360879 12.019500 39 1 0 0.600398 6.214922 14.232786 40 1 0 0.596773 10.233724 12.693951 41 1 0 1.225614 9.366188 10.455142 42 1 0 4.677847 8.588587 4.957667 43 1 0 5.001609 6.923048 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071466 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836199 5.661353 5.639523 4.209120 4.811281 7 N 6.514052 5.410069 3.636308 4.014066 4.675816 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636035 4.766688 4.205559 4.229006 10 N 9.355177 14.604254 11.592049 11.725992 11.613397 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566542 5.616406 5.005368 3.049108 3.775153 13 C 4.273853 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045321 2.347293 3.638119 2.787519 2.498044 17 C 6.330693 1.343365 4.104842 4.175088 3.827630 18 C 7.068511 2.372146 3.639330 5.067731 4.830369 19 C 6.705317 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959777 23 C 1.694703 8.395690 6.633327 4.445370 4.352561 24 C 2.561587 8.533876 6.094022 4.903810 4.849485 25 C 3.994698 9.757136 7.091415 6.362677 6.285009 26 C 4.688753 10.839020 8.447846 7.314671 7.206708 27 C 6.067120 12.012624 9.458335 8.653702 8.537783 28 C 6.771413 12.215869 9.308773 9.142331 9.041470 29 C 6.317567 11.273265 8.100341 8.406858 8.332548 30 C 5.007654 10.017591 6.901953 7.022750 6.963899 31 C 8.196017 13.523873 10.550250 10.566912 10.458877 32 H 8.311786 5.796245 5.449357 5.624784 6.165825 33 H 5.002100 5.996646 5.601130 2.745878 3.466134 34 H 4.753199 2.555207 4.535667 2.436507 2.001206 35 H 8.051007 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159723 7.701147 5.218341 5.081490 38 H 4.401324 10.880103 8.836434 7.161362 7.042740 39 H 6.755793 12.872440 10.486158 9.439936 9.309645 40 H 7.151526 11.626064 8.227751 9.036206 8.973984 41 H 4.956442 9.342205 5.957298 6.587408 6.559560 42 H 4.939421 6.225821 2.343432 3.304142 4.062891 43 H 3.918032 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061620 16 C 4.475279 3.854998 3.560115 5.577737 12.911367 17 C 5.184797 4.482952 4.553412 6.620053 13.697032 18 C 5.900348 4.717793 5.056473 6.861017 13.665603 19 C 5.866121 4.240664 4.605395 6.137524 12.895297 20 C 5.215634 3.514260 3.595240 5.044302 12.108642 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480512 7.990604 6.830284 2.306854 7.773969 24 C 8.884563 8.037238 7.014761 1.343506 6.862569 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301926 10.508398 9.462060 3.719418 4.831976 27 C 12.620208 11.729122 10.728537 4.859947 3.508643 28 C 13.029853 11.914606 11.030861 5.061413 2.592649 29 C 12.182519 10.905690 10.120756 4.213868 3.512525 30 C 10.813793 9.585575 8.770744 2.828773 4.834504 31 C 14.433382 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595174 14.025321 34 H 4.273053 4.199362 3.669168 5.785432 13.146950 35 H 6.747838 5.627423 6.073651 7.770594 14.310375 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198247 8.888476 7.676603 3.343991 7.714996 38 H 11.147126 10.566951 9.434996 4.079185 5.631210 39 H 13.417763 12.633824 11.585517 5.824472 3.488062 40 H 12.681058 11.251187 10.572447 4.851355 3.494584 41 H 10.218697 8.839066 8.129408 2.461588 5.654825 42 H 4.204201 2.490411 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571243 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589397 2.570623 1.398610 17 C 4.850756 4.975855 4.737649 3.845886 2.404916 18 C 5.262223 5.745080 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621120 23 C 8.841169 7.195531 5.650440 4.743410 5.855086 24 C 9.039274 7.619399 5.695113 4.798117 5.768092 25 C 10.400924 9.043798 7.012343 6.164793 7.039774 26 C 11.509352 10.012567 8.131281 7.303398 8.254859 27 C 12.774093 11.334871 9.365839 8.561146 9.447980 28 C 13.040303 11.776569 9.626636 8.842445 9.595781 29 C 12.078874 10.971219 8.707086 7.933531 8.578062 30 C 10.736698 9.601395 7.367135 6.560580 7.248410 31 C 14.413015 13.184205 10.998361 10.236347 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067667 6.713542 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689704 6.816543 38 H 11.481278 9.846265 8.173421 7.352792 8.398452 39 H 13.641696 12.119752 10.246302 9.451096 10.383329 40 H 12.469289 11.511968 9.159499 8.424865 8.945171 41 H 10.031186 9.057584 6.731268 5.943817 6.505297 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669807 6.089221 5.470137 4.288867 23 C 6.443189 7.632939 8.229561 7.774558 6.664530 24 C 6.548690 7.633810 7.999290 7.380098 6.304283 25 C 7.851819 8.847347 9.090759 8.413261 7.412851 26 C 8.979905 10.010936 10.346702 9.736213 8.728455 27 C 10.203105 11.171032 11.414690 10.762293 9.809443 28 C 10.436160 11.302925 11.375515 10.633687 9.759846 29 C 9.488974 10.292181 10.250905 9.440880 8.607174 30 C 8.163722 9.024851 9.053234 8.259840 7.358775 31 C 11.795118 12.613643 12.624019 11.864161 11.041692 32 H 5.005561 5.248925 5.513555 5.407298 5.112090 33 H 4.298771 5.443532 6.359317 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861631 3.898282 2.685515 37 H 7.298823 8.492481 9.167837 8.784355 7.692202 38 H 9.029288 10.128577 10.602690 10.077397 9.028758 39 H 11.088522 12.080358 12.383969 11.772528 10.809201 40 H 9.900601 10.605990 10.423788 9.553112 8.808431 41 H 7.490973 8.284583 8.200090 7.335856 6.471756 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161620 3.791413 2.479557 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644907 7.241355 8.686906 34 H 3.877925 4.602574 6.254226 6.589412 7.958678 35 H 6.017404 7.071570 9.156896 8.892208 9.919482 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940845 38 H 6.219151 4.854649 2.718949 2.747663 2.166344 39 H 8.166648 6.883728 5.063788 4.656661 3.406818 40 H 6.950094 6.186249 5.913347 4.627141 3.406991 41 H 4.470015 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125396 5.930432 7.121787 43 H 2.774476 3.498904 5.240923 5.406959 6.719446 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514778 13.762911 13.980270 12.975095 11.647437 33 H 9.542525 10.893594 11.451541 10.755938 9.386309 34 H 8.972987 10.252528 10.626294 9.791793 8.445582 35 H 11.171569 12.191698 12.097093 10.955528 9.814586 36 H 6.257556 7.326545 7.312980 6.216656 4.919296 37 H 2.892374 4.226071 5.273718 5.306895 4.315682 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324856 9.473225 9.583813 8.563345 7.278413 43 H 7.728780 8.978035 9.337702 8.526207 7.202058 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012836 5.207629 3.827117 0.000000 35 H 13.300734 6.174462 7.348740 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833236 37 H 6.606349 10.720661 7.257670 7.001216 10.079052 38 H 4.580096 12.516860 9.272423 8.892856 11.458210 39 H 2.671814 14.649746 11.612887 11.070316 13.162569 40 H 2.675402 13.315047 11.383888 10.304206 11.068617 41 H 4.599145 10.896249 8.953762 7.886455 8.948019 42 H 10.905728 4.580045 3.836975 4.518339 6.150423 43 H 10.711543 5.130924 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615603 2.223466 0.000000 39 H 8.329294 4.671250 2.453896 0.000000 40 H 6.537293 6.331607 4.959601 4.303347 0.000000 41 H 4.105428 4.795782 4.299968 4.959029 2.482000 42 H 2.687251 7.101650 8.496512 10.406138 8.900097 43 H 3.322580 6.073734 7.688781 9.800072 9.057598 41 42 43 41 H 0.000000 42 H 6.537952 0.000000 43 H 6.687912 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350301831 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3002 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2512 1716. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000371 -0.000000010 -0.000000050 2 9 -0.000000775 -0.000000181 0.000000354 3 9 -0.000000640 0.000000093 -0.000000102 4 8 -0.000000086 0.000000091 -0.000000115 5 1 -0.000000062 -0.000000002 0.000000024 6 7 -0.000000600 0.000000429 -0.000000446 7 7 -0.000000693 0.000000411 -0.000000395 8 7 -0.000000454 0.000000334 -0.000000388 9 7 0.000000247 -0.000000077 0.000000063 10 7 0.000001127 -0.000000419 0.000000367 11 6 -0.000000776 0.000000444 -0.000000437 12 6 -0.000000398 0.000000374 -0.000000427 13 6 -0.000000289 0.000000299 -0.000000321 14 6 -0.000000242 0.000000086 -0.000000101 15 6 -0.000000461 0.000000090 0.000000023 16 6 -0.000000517 -0.000000047 0.000000131 17 6 -0.000000736 -0.000000151 0.000000256 18 6 -0.000000889 -0.000000108 0.000000276 19 6 -0.000000787 -0.000000032 0.000000233 20 6 -0.000000590 0.000000074 0.000000073 21 6 -0.000000092 0.000000062 -0.000000039 22 6 0.000000162 -0.000000008 -0.000000041 23 6 0.000000586 -0.000000075 0.000000027 24 6 0.000000494 -0.000000111 0.000000074 25 6 0.000000637 -0.000000177 0.000000114 26 6 0.000000894 -0.000000208 0.000000133 27 6 0.000001021 -0.000000268 0.000000198 28 6 0.000000892 -0.000000301 0.000000238 29 6 0.000000630 -0.000000276 0.000000240 30 6 0.000000501 -0.000000209 0.000000189 31 6 0.000001031 -0.000000381 0.000000280 32 1 -0.000000965 0.000000480 -0.000000458 33 1 -0.000000213 0.000000368 -0.000000432 34 1 -0.000000397 -0.000000046 0.000000116 35 1 -0.000001047 -0.000000171 0.000000388 36 1 -0.000000193 0.000000050 -0.000000037 37 1 0.000000777 -0.000000122 0.000000028 38 1 0.000000995 -0.000000201 0.000000096 39 1 0.000001220 -0.000000310 0.000000199 40 1 0.000000535 -0.000000290 0.000000273 41 1 0.000000308 -0.000000172 0.000000169 42 1 -0.000000397 0.000000323 -0.000000347 43 1 -0.000000130 0.000000347 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001220 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000011 Search for a local minimum. Step number 65 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 65 DE= 1.50D-11 DEPred=-1.15D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00356 0.00469 0.00491 0.00881 Eigenvalues --- 0.01237 0.01511 0.01533 0.01711 0.01787 Eigenvalues --- 0.01819 0.01873 0.01954 0.02019 0.02060 Eigenvalues --- 0.02064 0.02078 0.02127 0.02133 0.02167 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02289 0.02329 0.02422 0.02483 0.02504 Eigenvalues --- 0.02567 0.03797 0.04647 0.04929 0.05131 Eigenvalues --- 0.05512 0.06142 0.06407 0.07269 0.07434 Eigenvalues --- 0.07867 0.08211 0.09476 0.12603 0.12918 Eigenvalues --- 0.15546 0.15581 0.15801 0.15940 0.15970 Eigenvalues --- 0.15992 0.16004 0.16007 0.16021 0.16109 Eigenvalues --- 0.16217 0.16695 0.19057 0.20502 0.22038 Eigenvalues --- 0.22628 0.22927 0.23223 0.23392 0.23683 Eigenvalues --- 0.23879 0.24389 0.24569 0.24775 0.24905 Eigenvalues --- 0.25072 0.25158 0.25398 0.25829 0.25979 Eigenvalues --- 0.27092 0.28325 0.31927 0.33365 0.34035 Eigenvalues --- 0.34375 0.34617 0.34961 0.35208 0.35317 Eigenvalues --- 0.35357 0.35382 0.35457 0.35541 0.35675 Eigenvalues --- 0.35854 0.35929 0.36323 0.36583 0.39529 Eigenvalues --- 0.40136 0.40612 0.41048 0.41756 0.42377 Eigenvalues --- 0.43236 0.43705 0.44564 0.45351 0.45581 Eigenvalues --- 0.46203 0.46505 0.46643 0.46962 0.48939 Eigenvalues --- 0.49272 0.50780 0.51481 0.52073 0.52153 Eigenvalues --- 0.53271 0.53863 0.54411 0.55684 0.56548 Eigenvalues --- 0.59909 0.65712 1.26325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.13833731D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.32557969D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 -0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 0.00000 0.00000 0.00000 0.00000 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06306 0.00000 0.00000 0.00004 0.00004 -3.06302 D80 0.07793 0.00000 0.00000 0.00003 0.00003 0.07796 D81 0.09102 0.00000 0.00000 0.00004 0.00004 0.09106 D82 -3.05118 0.00000 0.00000 0.00004 0.00004 -3.05114 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.548057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184788 5.343187 7.723522 2 9 0 -0.332769 7.422859 1.451156 3 9 0 2.956466 10.172030 4.812078 4 8 0 2.719881 5.928276 5.038331 5 1 0 1.770014 5.751504 5.008538 6 7 0 5.165560 6.084188 1.616192 7 7 0 4.921307 8.146232 2.518982 8 7 0 4.750159 7.190516 3.460052 9 7 0 1.883254 7.714277 8.752760 10 7 0 -0.100699 9.169682 15.948716 11 6 0 5.167462 7.431740 1.436027 12 6 0 4.895163 5.971166 2.902127 13 6 0 4.418457 7.541073 4.817355 14 6 0 2.919762 7.320820 5.137692 15 6 0 2.017160 8.107181 4.122113 16 6 0 1.204390 7.406628 3.225040 17 6 0 0.443670 8.112392 2.303398 18 6 0 0.410603 9.510714 2.296931 19 6 0 1.250642 10.169622 3.163455 20 6 0 2.056189 9.500041 4.038299 21 6 0 2.568441 7.838159 6.474820 22 6 0 2.205168 7.114603 7.599462 23 6 0 1.744215 5.491290 9.353240 24 6 0 1.633761 6.831454 9.734282 25 6 0 1.264325 7.310651 11.076050 26 6 0 1.086641 6.428561 12.150760 27 6 0 0.735389 6.902414 13.404895 28 6 0 0.556611 8.278245 13.604550 29 6 0 0.734848 9.169359 12.537016 30 6 0 1.085643 8.685210 11.287138 31 6 0 0.194131 8.770666 14.897389 32 1 0 5.361701 7.901438 0.481400 33 1 0 4.794998 5.055288 3.466191 34 1 0 1.195814 6.324235 3.179029 35 1 0 -0.316364 10.018576 1.665158 36 1 0 2.580950 8.914992 6.606243 37 1 0 1.577267 4.609407 9.956267 38 1 0 1.227832 5.360886 12.019517 39 1 0 0.600473 6.214926 14.232804 40 1 0 0.596703 10.233716 12.693937 41 1 0 1.225544 9.366183 10.455127 42 1 0 4.677849 8.588578 4.957670 43 1 0 5.001602 6.923037 5.505287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071471 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799804 4.941687 4.256362 0.000000 5 H 2.776670 4.457588 4.581192 0.966635 0.000000 6 N 6.836196 5.661352 5.639524 4.209120 4.811281 7 N 6.514050 5.410068 3.636309 4.014066 4.675817 8 N 5.307630 5.470448 3.732926 2.864655 3.653742 9 N 2.602368 7.636040 4.766688 4.205559 4.229007 10 N 9.355176 14.604262 11.592052 11.725991 11.613397 11 C 7.265741 5.500259 4.878054 4.607348 5.208520 12 C 5.566538 5.616405 5.005369 3.049108 3.775153 13 C 4.273850 5.824038 3.009881 2.352681 3.202087 14 C 3.337325 4.917308 2.869977 1.410321 1.949707 15 C 4.542897 3.622771 2.371065 2.465948 2.529040 16 C 5.045325 2.347293 3.638119 2.787519 2.498045 17 C 6.330698 1.343365 4.104842 4.175088 3.827631 18 C 7.068515 2.372146 3.639330 5.067731 4.830370 19 C 6.705320 3.603313 2.372298 4.864446 4.815999 20 C 5.556694 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816072 2.891752 2.394595 2.672376 22 C 1.775872 6.658665 4.204976 2.869093 2.959778 23 C 1.694703 8.395698 6.633327 4.445370 4.352563 24 C 2.561587 8.533884 6.094022 4.903809 4.849486 25 C 3.994697 9.757145 7.091416 6.362676 6.285010 26 C 4.688753 10.839045 8.447844 7.314671 7.206715 27 C 6.067120 12.012647 9.458334 8.653701 8.537789 28 C 6.771412 12.215878 9.308775 9.142330 9.041470 29 C 6.317566 11.273258 8.100346 8.406857 8.332543 30 C 5.007654 10.017582 6.901958 7.022749 6.963893 31 C 8.196017 13.523882 10.550252 10.566911 10.458877 32 H 8.311785 5.796244 5.449359 5.624785 6.165826 33 H 5.002095 5.996645 5.601130 2.745877 3.466133 34 H 4.753203 2.555208 4.535667 2.436507 2.001207 35 H 8.051012 2.604575 4.542915 6.109635 5.808534 36 H 3.763383 6.106648 2.222653 3.376111 3.635648 37 H 2.427481 9.159731 7.701147 5.218341 5.081492 38 H 4.401323 10.880141 8.836428 7.161361 7.042753 39 H 6.755793 12.872473 10.486156 9.439936 9.309655 40 H 7.151525 11.626047 8.227758 9.036205 8.973976 41 H 4.956441 9.342181 5.957306 6.587407 6.559549 42 H 4.939418 6.225820 2.343432 3.304142 4.062891 43 H 3.918027 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022551 6.948118 6.042039 0.000000 10 N 15.578029 14.374482 13.543066 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807344 14.331874 13 C 3.595569 2.429320 1.440551 4.684514 12.123627 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649215 12.061624 16 C 4.475278 3.854998 3.560115 5.577741 12.911372 17 C 5.184796 4.482952 4.553411 6.620058 13.697039 18 C 5.900347 4.717793 5.056473 6.861022 13.665612 19 C 5.866121 4.240664 4.605395 6.137528 12.895305 20 C 5.215635 3.514261 3.595240 5.044304 12.108646 21 C 5.781669 4.612976 3.777322 2.381983 9.932370 22 C 6.754643 5.852602 4.859780 1.339154 8.902270 23 C 8.480509 7.990601 6.830280 2.306854 7.773968 24 C 8.884560 8.037236 7.014758 1.343506 6.862568 25 C 10.305957 9.343186 8.376688 2.437962 5.390933 26 C 11.301916 10.508388 9.462048 3.719417 4.831976 27 C 12.620199 11.729114 10.728527 4.859946 3.508643 28 C 13.029851 11.914605 11.030859 5.061413 2.592649 29 C 12.182524 10.905697 10.120762 4.213869 3.512525 30 C 10.813798 9.585582 8.770751 2.828775 4.834504 31 C 14.433380 13.265032 12.412370 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452480 33 H 2.149057 3.235289 2.135708 6.595172 14.025317 34 H 4.273052 4.199362 3.669168 5.785436 13.146954 35 H 6.747836 5.627423 6.073650 7.770600 14.310386 36 H 6.292398 4.772208 4.192589 2.556567 9.723060 37 H 9.198244 8.888473 7.676600 3.343991 7.714993 38 H 11.147109 10.566933 9.434976 4.079182 5.631210 39 H 13.417750 12.633811 11.585502 5.824471 3.488062 40 H 12.681067 11.251200 10.572460 4.851357 3.494584 41 H 10.218708 8.839081 8.129423 2.461591 5.654825 42 H 4.204201 2.490410 2.050041 4.793419 11.998970 43 H 3.981911 3.228107 2.077921 4.571240 11.838331 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262223 5.745080 5.127857 4.377378 2.807529 19 C 5.081484 5.565775 4.436181 3.846978 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431361 22 C 6.845706 5.532493 3.580593 2.571670 3.621121 23 C 8.841166 7.195527 5.650436 4.743409 5.855089 24 C 9.039272 7.619395 5.695109 4.798117 5.768095 25 C 10.400922 9.043794 7.012340 6.164793 7.039777 26 C 11.509343 10.012555 8.131268 7.303396 8.254866 27 C 12.774085 11.334861 9.365828 8.561145 9.447987 28 C 13.040302 11.776566 9.626634 8.842445 9.595785 29 C 12.078880 10.971223 8.707092 7.933533 8.578062 30 C 10.736704 9.601400 7.367143 6.560582 7.248409 31 C 14.413015 13.184203 10.998360 10.236347 10.948526 32 H 1.081507 3.131059 4.451974 5.289729 4.948037 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726462 3.814478 2.793124 2.177823 35 H 6.067666 6.713541 6.204265 5.459752 3.890423 36 H 5.968351 5.267083 2.909331 2.193814 2.672325 37 H 9.666931 7.913515 6.563189 5.689704 6.816546 38 H 11.481262 9.846246 8.173399 7.352788 8.398462 39 H 13.641684 12.119737 10.246285 9.451094 10.383338 40 H 12.469300 11.511978 9.159513 8.424869 8.945168 41 H 10.031199 9.057596 6.731285 5.943821 6.505292 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990838 4.258808 2.993474 22 C 4.496933 5.669811 6.089224 5.470139 4.288869 23 C 6.443194 7.632945 8.229567 7.774563 6.664533 24 C 6.548696 7.633817 7.999297 7.380103 6.304286 25 C 7.851825 8.847354 9.090767 8.413267 7.412854 26 C 8.979920 10.010956 10.346722 9.736226 8.728462 27 C 10.203119 11.171051 11.414709 10.762306 9.809449 28 C 10.436165 11.302933 11.375524 10.633694 9.759850 29 C 9.488971 10.292176 10.250902 9.440880 8.607176 30 C 8.163718 9.024845 9.053229 8.259838 7.358775 31 C 11.795123 12.613651 12.624028 11.864168 11.041697 32 H 5.005560 5.248924 5.513555 5.407299 5.112091 33 H 4.298769 5.443531 6.359316 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298829 8.492488 9.167843 8.784360 7.692205 38 H 9.029309 10.128606 10.602717 10.077415 9.028766 39 H 11.088540 12.080384 12.383995 11.772545 10.809210 40 H 9.900592 10.605977 10.423776 9.553106 8.808430 41 H 7.490959 8.284564 8.200073 7.335846 6.471752 42 H 4.057577 5.019978 5.112656 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537114 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033158 4.736673 3.022748 2.510185 1.401663 27 C 7.229221 5.992355 4.407370 3.779617 2.422798 28 C 7.421199 6.335052 5.220265 4.269945 2.798287 29 C 6.471814 5.546467 4.968244 3.758878 2.422719 30 C 5.106329 4.161622 3.791412 2.479557 1.402105 31 C 8.800374 7.748970 6.625304 5.700065 4.228426 32 H 6.612668 7.826214 9.879502 10.032858 11.374714 33 H 4.664094 5.294519 6.644901 7.241351 8.686902 34 H 3.877926 4.602576 6.254232 6.589417 7.958683 35 H 6.017405 7.071574 9.156905 8.892216 9.919492 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233822 2.940844 38 H 6.219146 4.854646 2.718950 2.747662 2.166344 39 H 8.166646 6.883726 5.063788 4.656661 3.406818 40 H 6.950098 6.186251 5.913345 4.627141 3.406991 41 H 4.470020 3.766178 4.061769 2.666666 2.147617 42 H 2.704528 3.907149 6.125392 5.930428 7.121784 43 H 2.774475 3.498901 5.240916 5.406953 6.719440 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514770 13.762904 13.980270 12.975102 11.647444 33 H 9.542512 10.893583 11.451537 10.755941 9.386313 34 H 8.973002 10.252542 10.626298 9.791789 8.445577 35 H 11.171593 12.191722 12.097104 10.955524 9.814580 36 H 6.257553 7.326543 7.312981 6.216660 4.919301 37 H 2.892375 4.226070 5.273716 5.306892 4.315679 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148699 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324842 9.473212 9.583811 8.563354 7.278423 43 H 7.728760 8.978018 9.337697 8.526216 7.202068 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870287 4.163016 0.000000 34 H 12.012841 5.207628 3.827116 0.000000 35 H 13.300745 6.174461 7.348739 4.269267 0.000000 36 H 8.629069 6.802468 5.446031 4.514025 5.833237 37 H 6.606347 10.720659 7.257665 7.001221 10.079060 38 H 4.580096 12.516845 9.272402 8.892878 11.458245 39 H 2.671814 14.649735 11.612871 11.070335 13.162601 40 H 2.675402 13.315059 11.383896 10.304196 11.068602 41 H 4.599145 10.896261 8.953773 7.886440 8.947998 42 H 10.905727 4.580045 3.836975 4.518338 6.150422 43 H 10.711539 5.130924 2.772920 4.500452 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615598 2.223471 0.000000 39 H 8.329290 4.671251 2.453896 0.000000 40 H 6.537300 6.331603 4.959601 4.303347 0.000000 41 H 4.105437 4.795778 4.299968 4.959029 2.482000 42 H 2.687252 7.101647 8.496487 10.406120 8.900115 43 H 3.322581 6.073728 7.688747 9.800046 9.057616 41 42 43 41 H 0.000000 42 H 6.537975 0.000000 43 H 6.687936 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156150 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349554536 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000031 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3340 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1002. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1717 221. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000369 -0.000000022 -0.000000033 2 9 -0.000000771 -0.000000179 0.000000366 3 9 -0.000000538 0.000000180 -0.000000013 4 8 -0.000000081 0.000000122 -0.000000120 5 1 -0.000000081 -0.000000027 0.000000028 6 7 -0.000000604 0.000000450 -0.000000481 7 7 -0.000000696 0.000000379 -0.000000368 8 7 -0.000000471 0.000000389 -0.000000378 9 7 0.000000251 -0.000000042 0.000000013 10 7 0.000001131 -0.000000429 0.000000342 11 6 -0.000000773 0.000000409 -0.000000434 12 6 -0.000000379 0.000000390 -0.000000430 13 6 -0.000000308 0.000000294 -0.000000346 14 6 -0.000000179 0.000000127 -0.000000136 15 6 -0.000000481 -0.000000026 0.000000036 16 6 -0.000000493 -0.000000044 0.000000165 17 6 -0.000000706 -0.000000062 0.000000256 18 6 -0.000000891 -0.000000115 0.000000311 19 6 -0.000000896 0.000000001 0.000000099 20 6 -0.000000671 -0.000000027 0.000000019 21 6 -0.000000100 0.000000083 -0.000000063 22 6 0.000000136 -0.000000026 0.000000029 23 6 0.000000593 -0.000000113 0.000000016 24 6 0.000000515 -0.000000129 0.000000037 25 6 0.000000625 -0.000000186 0.000000136 26 6 0.000000883 -0.000000231 0.000000152 27 6 0.000001006 -0.000000306 0.000000178 28 6 0.000000882 -0.000000301 0.000000272 29 6 0.000000654 -0.000000255 0.000000231 30 6 0.000000516 -0.000000177 0.000000169 31 6 0.000001026 -0.000000361 0.000000321 32 1 -0.000000968 0.000000479 -0.000000450 33 1 -0.000000211 0.000000348 -0.000000427 34 1 -0.000000395 -0.000000034 0.000000115 35 1 -0.000001010 -0.000000194 0.000000422 36 1 -0.000000193 0.000000049 -0.000000033 37 1 0.000000777 -0.000000113 0.000000026 38 1 0.000000980 -0.000000195 0.000000093 39 1 0.000001207 -0.000000313 0.000000197 40 1 0.000000547 -0.000000275 0.000000277 41 1 0.000000324 -0.000000171 0.000000172 42 1 -0.000000396 0.000000309 -0.000000343 43 1 -0.000000128 0.000000344 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001207 RMS 0.000000431 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 0.000000019 Search for a local minimum. Step number 66 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 66 DE= 4.09D-12 DEPred=-2.55D-12 R=-1.61D+00 Trust test=-1.61D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00350 0.00464 0.00481 0.00887 Eigenvalues --- 0.01242 0.01510 0.01533 0.01710 0.01787 Eigenvalues --- 0.01820 0.01868 0.01967 0.02020 0.02062 Eigenvalues --- 0.02064 0.02075 0.02127 0.02133 0.02162 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02251 Eigenvalues --- 0.02289 0.02330 0.02422 0.02483 0.02505 Eigenvalues --- 0.02568 0.03790 0.04649 0.04931 0.05111 Eigenvalues --- 0.05512 0.06151 0.06407 0.07265 0.07433 Eigenvalues --- 0.07862 0.08212 0.09480 0.12607 0.12880 Eigenvalues --- 0.15530 0.15571 0.15816 0.15938 0.15973 Eigenvalues --- 0.15991 0.16004 0.16007 0.16022 0.16110 Eigenvalues --- 0.16212 0.16632 0.19055 0.20585 0.22041 Eigenvalues --- 0.22624 0.22935 0.23231 0.23365 0.23681 Eigenvalues --- 0.23883 0.24386 0.24569 0.24780 0.24906 Eigenvalues --- 0.25072 0.25153 0.25405 0.25825 0.25958 Eigenvalues --- 0.27115 0.28344 0.31913 0.33371 0.34077 Eigenvalues --- 0.34381 0.34618 0.34962 0.35209 0.35316 Eigenvalues --- 0.35357 0.35379 0.35456 0.35541 0.35677 Eigenvalues --- 0.35856 0.35928 0.36345 0.36574 0.39556 Eigenvalues --- 0.40138 0.40578 0.41061 0.41755 0.42377 Eigenvalues --- 0.43181 0.43682 0.44583 0.45346 0.45568 Eigenvalues --- 0.46199 0.46488 0.46650 0.46931 0.48936 Eigenvalues --- 0.49314 0.50748 0.51539 0.52098 0.52153 Eigenvalues --- 0.53213 0.53851 0.54410 0.55724 0.56565 Eigenvalues --- 0.59926 0.65783 1.26317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-6.91880055D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.59829833D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00001 -0.00001 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06302 -0.00000 0.00000 -0.00006 -0.00006 -3.06309 D80 0.07796 -0.00000 0.00000 -0.00006 -0.00006 0.07790 D81 0.09106 -0.00000 0.00000 -0.00007 -0.00007 0.09099 D82 -3.05114 -0.00000 0.00000 -0.00007 -0.00007 -3.05121 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00001 0.00001 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 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=-8.375710D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184805 5.343186 7.723526 2 9 0 -0.332774 7.422825 1.451166 3 9 0 2.956446 10.172032 4.812074 4 8 0 2.719900 5.928275 5.038334 5 1 0 1.770034 5.751495 5.008543 6 7 0 5.165566 6.084207 1.616188 7 7 0 4.921300 8.146249 2.518977 8 7 0 4.750162 7.190532 3.460048 9 7 0 1.883258 7.714275 8.752761 10 7 0 -0.100701 9.169689 15.948712 11 6 0 5.167457 7.431759 1.436022 12 6 0 4.895175 5.971183 2.902124 13 6 0 4.418461 7.541088 4.817351 14 6 0 2.919769 7.320821 5.137693 15 6 0 2.017157 8.107173 4.122115 16 6 0 1.204390 7.406610 3.225046 17 6 0 0.443661 8.112366 2.303405 18 6 0 0.410581 9.510688 2.296936 19 6 0 1.250617 10.169605 3.163457 20 6 0 2.056173 9.500033 4.038299 21 6 0 2.568446 7.838159 6.474821 22 6 0 2.205177 7.114602 7.599464 23 6 0 1.744228 5.491289 9.353242 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310650 11.076049 26 6 0 1.086569 6.428555 12.150744 27 6 0 0.735315 6.902410 13.404877 28 6 0 0.556610 8.278248 13.604548 29 6 0 0.734919 9.169368 12.537030 30 6 0 1.085713 8.685216 11.287153 31 6 0 0.194129 8.770670 14.897386 32 1 0 5.361688 7.901458 0.481394 33 1 0 4.795018 5.055305 3.466188 34 1 0 1.195824 6.324217 3.179036 35 1 0 -0.316393 10.018542 1.665165 36 1 0 2.580948 8.914993 6.606243 37 1 0 1.577288 4.609405 9.956271 38 1 0 1.227697 5.360873 12.019487 39 1 0 0.600341 6.214918 14.232773 40 1 0 0.596830 10.233729 12.693964 41 1 0 1.225670 9.366193 10.455155 42 1 0 4.677843 8.588595 4.957665 43 1 0 5.001613 6.923058 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457585 4.581192 0.966635 0.000000 6 N 6.836200 5.661349 5.639523 4.209120 4.811280 7 N 6.514054 5.410069 3.636309 4.014067 4.675817 8 N 5.307635 5.470448 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766687 4.205559 4.229007 10 N 9.355178 14.604254 11.592047 11.725992 11.613398 11 C 7.265745 5.500259 4.878052 4.607348 5.208519 12 C 5.566543 5.616403 5.005368 3.049108 3.775152 13 C 4.273855 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529039 16 C 5.045320 2.347293 3.638119 2.787518 2.498043 17 C 6.330691 1.343365 4.104842 4.175087 3.827629 18 C 7.068509 2.372146 3.639330 5.067731 4.830368 19 C 6.705315 3.603313 2.372298 4.864446 4.815997 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959778 23 C 1.694703 8.395687 6.633327 4.445370 4.352561 24 C 2.561587 8.533875 6.094021 4.903810 4.849485 25 C 3.994698 9.757135 7.091414 6.362677 6.285009 26 C 4.688753 10.839006 8.447848 7.314671 7.206703 27 C 6.067121 12.012612 9.458336 8.653702 8.537780 28 C 6.771413 12.215868 9.308771 9.142331 9.041471 29 C 6.317568 11.273276 8.100337 8.406858 8.332553 30 C 5.007655 10.017603 6.901949 7.022750 6.963904 31 C 8.196018 13.523873 10.550247 10.566912 10.458878 32 H 8.311788 5.796244 5.449357 5.624785 6.165825 33 H 5.002101 5.996642 5.601130 2.745877 3.466132 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106649 2.222653 3.376111 3.635650 37 H 2.427481 9.159720 7.701146 5.218341 5.081490 38 H 4.401324 10.880079 8.836437 7.161362 7.042731 39 H 6.755793 12.872421 10.486160 9.439936 9.309639 40 H 7.151527 11.626085 8.227745 9.036206 8.973992 41 H 4.956443 9.342229 5.957292 6.587408 6.559570 42 H 4.939423 6.225820 2.343433 3.304142 4.062891 43 H 3.918035 6.718728 3.901164 2.532558 3.473099 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578030 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684517 12.123628 14 C 4.355895 3.397813 2.486324 3.781253 11.376277 15 C 4.503836 3.317472 2.957681 4.649213 12.061620 16 C 4.475276 3.854999 3.560114 5.577737 12.911367 17 C 5.184794 4.482953 4.553411 6.620053 13.697031 18 C 5.900345 4.717793 5.056472 6.861017 13.665602 19 C 5.866119 4.240664 4.605394 6.137524 12.895296 20 C 5.215633 3.514260 3.595240 5.044301 12.108640 21 C 5.781669 4.612975 3.777322 2.381982 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480514 7.990606 6.830286 2.306854 7.773970 24 C 8.884564 8.037240 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390934 26 C 11.301932 10.508405 9.462067 3.719419 4.831976 27 C 12.620213 11.729128 10.728543 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182514 10.905684 10.120750 4.213867 3.512525 30 C 10.813789 9.585568 8.770738 2.828771 4.834504 31 C 14.433382 13.265031 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273050 4.199362 3.669167 5.785433 13.146951 35 H 6.747834 5.627424 6.073650 7.770594 14.310374 36 H 6.292396 4.772207 4.192588 2.556567 9.723057 37 H 9.198248 8.888477 7.676605 3.343991 7.714998 38 H 11.147137 10.566964 9.435010 4.079187 5.631210 39 H 13.417772 12.633834 11.585527 5.824473 3.488062 40 H 12.681050 11.251177 10.572437 4.851353 3.494584 41 H 10.218687 8.839054 8.129396 2.461585 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998969 43 H 3.981911 3.228107 2.077921 4.571245 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786002 2.563214 1.569858 0.000000 16 C 4.348234 3.973238 3.589397 2.570623 1.398610 17 C 4.850755 4.975852 4.737649 3.845886 2.404916 18 C 5.262222 5.745078 5.127857 4.377378 2.807529 19 C 5.081483 5.565774 4.436182 3.846979 2.400049 20 C 4.552988 4.669433 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621120 23 C 8.841170 7.195532 5.650442 4.743410 5.855085 24 C 9.039275 7.619400 5.695115 4.798117 5.768092 25 C 10.400924 9.043799 7.012344 6.164793 7.039773 26 C 11.509358 10.012574 8.131290 7.303399 8.254855 27 C 12.774098 11.334877 9.365846 8.561147 9.447976 28 C 13.040302 11.776569 9.626636 8.842444 9.595781 29 C 12.078868 10.971214 8.707079 7.933529 8.578065 30 C 10.736693 9.601390 7.367128 6.560579 7.248413 31 C 14.413015 13.184205 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178594 34 H 4.476451 3.726460 3.814477 2.793124 2.177823 35 H 6.067665 6.713540 6.204265 5.459752 3.890423 36 H 5.968350 5.267082 2.909330 2.193814 2.672326 37 H 9.666935 7.913520 6.563194 5.689704 6.816542 38 H 11.481290 9.846278 8.173437 7.352795 8.398446 39 H 13.641704 12.119761 10.246313 9.451098 10.383323 40 H 12.469279 11.511959 9.159487 8.424863 8.945176 41 H 10.031176 9.057574 6.731252 5.943814 6.505304 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773776 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669807 6.089221 5.470136 4.288867 23 C 6.443187 7.632936 8.229558 7.774557 6.664529 24 C 6.548689 7.633809 7.999288 7.380096 6.304283 25 C 7.851818 8.847345 9.090758 8.413259 7.412850 26 C 8.979897 10.010925 10.346692 9.736205 8.728451 27 C 10.203098 11.171022 11.414680 10.762286 9.809439 28 C 10.436160 11.302925 11.375514 10.633685 9.759844 29 C 9.488981 10.292189 10.250913 9.440884 8.607176 30 C 8.163730 9.024861 9.053243 8.259845 7.358777 31 C 11.795118 12.613643 12.624018 11.864160 11.041691 32 H 5.005560 5.248924 5.513554 5.407297 5.112089 33 H 4.298767 5.443528 6.359314 6.229807 5.252066 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870998 4.861633 3.898283 2.685516 37 H 7.298822 8.492479 9.167835 8.784353 7.692201 38 H 9.029273 10.128558 10.602672 10.077386 9.028753 39 H 11.088510 12.080343 12.383954 11.772518 10.809196 40 H 9.900613 10.606006 10.423803 9.553121 8.808435 41 H 7.490987 8.284603 8.200109 7.335868 6.471761 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422799 28 C 7.421198 6.335052 5.220267 4.269945 2.798288 29 C 6.471810 5.546465 4.968247 3.758878 2.422719 30 C 5.106324 4.161620 3.791415 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826214 9.879505 10.032860 11.374716 33 H 4.664094 5.294521 6.644908 7.241356 8.686908 34 H 3.877925 4.602574 6.254225 6.589411 7.958678 35 H 6.017404 7.071569 9.156894 8.892206 9.919481 36 H 1.084896 2.090239 4.468540 3.875942 4.928141 37 H 4.850540 3.496397 1.081311 2.233823 2.940846 38 H 6.219154 4.854651 2.718948 2.747663 2.166344 39 H 8.166650 6.883728 5.063787 4.656661 3.406818 40 H 6.950091 6.186248 5.913348 4.627141 3.406991 41 H 4.470011 3.766174 4.061773 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240926 5.406962 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514784 13.762916 13.980269 12.975090 11.647432 33 H 9.542532 10.893601 11.451542 10.755933 9.386304 34 H 8.972979 10.252522 10.626294 9.791801 8.445590 35 H 11.171556 12.191687 12.097092 10.955538 9.814597 36 H 6.257558 7.326546 7.312979 6.216652 4.919293 37 H 2.892373 4.226071 5.273720 5.306898 4.315684 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324866 9.473233 9.583812 8.563336 7.278403 43 H 7.728794 8.978046 9.337703 8.526198 7.202048 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012837 5.207628 3.827113 0.000000 35 H 13.300733 6.174461 7.348737 4.269267 0.000000 36 H 8.629066 6.802466 5.446030 4.514026 5.833238 37 H 6.606351 10.720662 7.257671 7.001215 10.079049 38 H 4.580096 12.516871 9.272437 8.892841 11.458189 39 H 2.671814 14.649754 11.612897 11.070305 13.162551 40 H 2.675402 13.315038 11.383880 10.304219 11.068636 41 H 4.599145 10.896239 8.953752 7.886470 8.948042 42 H 10.905727 4.580045 3.836975 4.518338 6.150423 43 H 10.711544 5.130924 2.772921 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615608 2.223462 0.000000 39 H 8.329296 4.671249 2.453895 0.000000 40 H 6.537288 6.331610 4.959600 4.303347 0.000000 41 H 4.105422 4.795785 4.299968 4.959029 2.482000 42 H 2.687250 7.101651 8.496530 10.406152 8.900082 43 H 3.322580 6.073737 7.688805 9.800089 9.057582 41 42 43 41 H 0.000000 42 H 6.537932 0.000000 43 H 6.687892 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350882669 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000056 -0.000033 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2156. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3340 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2156. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2602 1773. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000379 -0.000000030 -0.000000053 2 9 -0.000000758 -0.000000170 0.000000364 3 9 -0.000000601 0.000000098 -0.000000098 4 8 -0.000000153 0.000000020 -0.000000096 5 1 0.000000017 0.000000018 0.000000029 6 7 -0.000000573 0.000000404 -0.000000419 7 7 -0.000000741 0.000000390 -0.000000438 8 7 -0.000000423 0.000000322 -0.000000339 9 7 0.000000265 -0.000000112 0.000000040 10 7 0.000001124 -0.000000413 0.000000386 11 6 -0.000000756 0.000000505 -0.000000451 12 6 -0.000000441 0.000000359 -0.000000464 13 6 -0.000000283 0.000000272 -0.000000305 14 6 -0.000000214 0.000000165 -0.000000100 15 6 -0.000000432 0.000000098 0.000000063 16 6 -0.000000557 -0.000000026 0.000000082 17 6 -0.000000770 -0.000000194 0.000000230 18 6 -0.000000873 -0.000000114 0.000000258 19 6 -0.000000741 -0.000000013 0.000000267 20 6 -0.000000677 0.000000069 0.000000061 21 6 -0.000000096 -0.000000004 -0.000000066 22 6 0.000000152 0.000000064 -0.000000040 23 6 0.000000589 -0.000000056 0.000000039 24 6 0.000000453 -0.000000109 0.000000086 25 6 0.000000648 -0.000000182 0.000000130 26 6 0.000000898 -0.000000217 0.000000095 27 6 0.000001036 -0.000000282 0.000000225 28 6 0.000000897 -0.000000310 0.000000230 29 6 0.000000615 -0.000000249 0.000000213 30 6 0.000000512 -0.000000227 0.000000181 31 6 0.000001021 -0.000000374 0.000000293 32 1 -0.000000964 0.000000480 -0.000000459 33 1 -0.000000217 0.000000384 -0.000000424 34 1 -0.000000399 -0.000000030 0.000000124 35 1 -0.000001059 -0.000000178 0.000000393 36 1 -0.000000182 0.000000058 -0.000000050 37 1 0.000000780 -0.000000123 0.000000028 38 1 0.000001001 -0.000000190 0.000000102 39 1 0.000001222 -0.000000307 0.000000203 40 1 0.000000532 -0.000000296 0.000000276 41 1 0.000000297 -0.000000176 0.000000170 42 1 -0.000000385 0.000000323 -0.000000345 43 1 -0.000000141 0.000000357 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001222 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000024 Search for a local minimum. Step number 67 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 67 DE= 1.05D-11 DEPred=-8.38D-12 R=-1.25D+00 Trust test=-1.25D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00351 0.00469 0.00491 0.00881 Eigenvalues --- 0.01237 0.01512 0.01533 0.01711 0.01787 Eigenvalues --- 0.01819 0.01874 0.01959 0.02019 0.02060 Eigenvalues --- 0.02064 0.02079 0.02127 0.02133 0.02167 Eigenvalues --- 0.02170 0.02179 0.02201 0.02208 0.02278 Eigenvalues --- 0.02289 0.02329 0.02423 0.02483 0.02505 Eigenvalues --- 0.02568 0.03797 0.04646 0.04929 0.05138 Eigenvalues --- 0.05512 0.06142 0.06406 0.07268 0.07431 Eigenvalues --- 0.07866 0.08211 0.09478 0.12606 0.12916 Eigenvalues --- 0.15546 0.15580 0.15806 0.15939 0.15970 Eigenvalues --- 0.15992 0.16004 0.16007 0.16021 0.16109 Eigenvalues --- 0.16217 0.16694 0.19058 0.20515 0.22039 Eigenvalues --- 0.22630 0.22929 0.23225 0.23382 0.23680 Eigenvalues --- 0.23880 0.24387 0.24574 0.24780 0.24906 Eigenvalues --- 0.25071 0.25157 0.25408 0.25830 0.25988 Eigenvalues --- 0.27100 0.28334 0.31918 0.33371 0.34046 Eigenvalues --- 0.34375 0.34618 0.34962 0.35208 0.35317 Eigenvalues --- 0.35358 0.35382 0.35457 0.35542 0.35677 Eigenvalues --- 0.35855 0.35930 0.36321 0.36584 0.39550 Eigenvalues --- 0.40146 0.40621 0.41053 0.41755 0.42378 Eigenvalues --- 0.43213 0.43706 0.44568 0.45354 0.45585 Eigenvalues --- 0.46202 0.46506 0.46646 0.46962 0.48938 Eigenvalues --- 0.49283 0.50755 0.51502 0.52089 0.52155 Eigenvalues --- 0.53275 0.53868 0.54421 0.55709 0.56552 Eigenvalues --- 0.59911 0.65728 1.26325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.07684585D-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= 8.26948428D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10037 A51 2.23671 -0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00001 -0.00001 3.13037 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32773 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13387 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98403 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00001 0.00001 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00001 0.00001 -1.94748 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00001 0.00001 2.23495 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09641 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00001 0.00001 0.00676 D79 -3.06309 0.00000 0.00000 0.00008 0.00008 -3.06301 D80 0.07790 0.00000 0.00000 0.00008 0.00008 0.07798 D81 0.09099 0.00000 0.00000 0.00008 0.00008 0.09107 D82 -3.05121 0.00000 0.00000 0.00008 0.00008 -3.05113 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00001 -0.00001 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00068 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.168305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184783 5.343187 7.723521 2 9 0 -0.332766 7.422865 1.451152 3 9 0 2.956469 10.172030 4.812079 4 8 0 2.719876 5.928276 5.038331 5 1 0 1.770009 5.751506 5.008536 6 7 0 5.165559 6.084185 1.616194 7 7 0 4.921310 8.146229 2.518984 8 7 0 4.750159 7.190513 3.460053 9 7 0 1.883253 7.714277 8.752760 10 7 0 -0.100697 9.169681 15.948717 11 6 0 5.167464 7.431737 1.436029 12 6 0 4.895160 5.971163 2.902128 13 6 0 4.418456 7.541070 4.817356 14 6 0 2.919760 7.320820 5.137692 15 6 0 2.017161 8.107182 4.122112 16 6 0 1.204390 7.406631 3.225038 17 6 0 0.443672 8.112397 2.303395 18 6 0 0.410608 9.510719 2.296928 19 6 0 1.250647 10.169625 3.163454 20 6 0 2.056192 9.500043 4.038299 21 6 0 2.568439 7.838159 6.474820 22 6 0 2.205166 7.114603 7.599462 23 6 0 1.744212 5.491290 9.353239 24 6 0 1.633759 6.831454 9.734282 25 6 0 1.264325 7.310651 11.076050 26 6 0 1.086656 6.428562 12.150764 27 6 0 0.735404 6.902414 13.404899 28 6 0 0.556612 8.278245 13.604551 29 6 0 0.734834 9.169358 12.537013 30 6 0 1.085629 8.685209 11.287135 31 6 0 0.194132 8.770665 14.897390 32 1 0 5.361705 7.901435 0.481402 33 1 0 4.794992 5.055285 3.466191 34 1 0 1.195812 6.324238 3.179027 35 1 0 -0.316358 10.018582 1.665155 36 1 0 2.580949 8.914992 6.606243 37 1 0 1.577262 4.609407 9.956267 38 1 0 1.227860 5.360888 12.019523 39 1 0 0.600500 6.214928 14.232811 40 1 0 0.596679 10.233713 12.693933 41 1 0 1.225519 9.366180 10.455122 42 1 0 4.677849 8.588575 4.957672 43 1 0 5.001599 6.923033 5.505289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071474 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799804 4.941688 4.256362 0.000000 5 H 2.776672 4.457588 4.581192 0.966635 0.000000 6 N 6.836195 5.661350 5.639524 4.209120 4.811281 7 N 6.514049 5.410068 3.636310 4.014067 4.675817 8 N 5.307629 5.470448 3.732926 2.864655 3.653742 9 N 2.602368 7.636043 4.766688 4.205559 4.229008 10 N 9.355176 14.604267 11.592052 11.725991 11.613398 11 C 7.265741 5.500258 4.878054 4.607348 5.208521 12 C 5.566537 5.616404 5.005369 3.049108 3.775152 13 C 4.273849 5.824038 3.009881 2.352681 3.202087 14 C 3.337325 4.917308 2.869977 1.410321 1.949707 15 C 4.542898 3.622772 2.371065 2.465948 2.529040 16 C 5.045327 2.347293 3.638119 2.787519 2.498045 17 C 6.330700 1.343365 4.104842 4.175088 3.827631 18 C 7.068517 2.372146 3.639330 5.067732 4.830369 19 C 6.705321 3.603313 2.372298 4.864446 4.815998 20 C 5.556694 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816073 2.891752 2.394595 2.672377 22 C 1.775872 6.658667 4.204976 2.869093 2.959779 23 C 1.694703 8.395701 6.633327 4.445370 4.352565 24 C 2.561587 8.533888 6.094021 4.903809 4.849487 25 C 3.994697 9.757149 7.091416 6.362676 6.285012 26 C 4.688752 10.839055 8.447843 7.314670 7.206719 27 C 6.067120 12.012657 9.458334 8.653701 8.537793 28 C 6.771411 12.215882 9.308775 9.142330 9.041471 29 C 6.317566 11.273257 8.100347 8.406857 8.332542 30 C 5.007653 10.017581 6.901959 7.022749 6.963892 31 C 8.196016 13.523886 10.550252 10.566911 10.458878 32 H 8.311784 5.796244 5.449360 5.624785 6.165827 33 H 5.002093 5.996643 5.601130 2.745877 3.466133 34 H 4.753205 2.555208 4.535667 2.436508 2.001207 35 H 8.051014 2.604575 4.542915 6.109635 5.808534 36 H 3.763383 6.106648 2.222653 3.376111 3.635648 37 H 2.427481 9.159734 7.701146 5.218341 5.081494 38 H 4.401323 10.880155 8.836426 7.161361 7.042758 39 H 6.755793 12.872486 10.486154 9.439936 9.309659 40 H 7.151525 11.626042 8.227760 9.036205 8.973973 41 H 4.956441 9.342174 5.957308 6.587406 6.559546 42 H 4.939417 6.225819 2.343433 3.304142 4.062891 43 H 3.918025 6.718728 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022550 6.948118 6.042038 0.000000 10 N 15.578028 14.374482 13.543065 7.605002 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536797 12 C 1.318908 2.208709 1.348748 6.807343 14.331873 13 C 3.595569 2.429320 1.440551 4.684513 12.123626 14 C 4.355896 3.397813 2.486324 3.781253 11.376279 15 C 4.503838 3.317473 2.957682 4.649217 12.061626 16 C 4.475277 3.854998 3.560114 5.577743 12.911375 17 C 5.184795 4.482952 4.553411 6.620061 13.697043 18 C 5.900347 4.717793 5.056472 6.861024 13.665616 19 C 5.866121 4.240665 4.605395 6.137530 12.895308 20 C 5.215635 3.514261 3.595240 5.044305 12.108648 21 C 5.781669 4.612976 3.777322 2.381983 9.932370 22 C 6.754642 5.852602 4.859779 1.339154 8.902270 23 C 8.480508 7.990600 6.830279 2.306854 7.773968 24 C 8.884559 8.037236 7.014757 1.343506 6.862568 25 C 10.305956 9.343185 8.376686 2.437962 5.390933 26 C 11.301912 10.508384 9.462044 3.719416 4.831976 27 C 12.620196 11.729110 10.728523 4.859946 3.508643 28 C 13.029850 11.914605 11.030858 5.061413 2.592649 29 C 12.182525 10.905700 10.120764 4.213869 3.512525 30 C 10.813800 9.585584 8.770753 2.828775 4.834504 31 C 14.433379 13.265032 12.412370 6.459532 1.162509 32 H 2.151423 2.098955 3.122781 8.974966 16.452480 33 H 2.149057 3.235289 2.135708 6.595170 14.025315 34 H 4.273051 4.199362 3.669167 5.785438 13.146957 35 H 6.747836 5.627423 6.073650 7.770603 14.310391 36 H 6.292398 4.772208 4.192590 2.556567 9.723061 37 H 9.198243 8.888473 7.676599 3.343991 7.714992 38 H 11.147103 10.566927 9.434969 4.079181 5.631211 39 H 13.417745 12.633806 11.585497 5.824470 3.488062 40 H 12.681071 11.251205 10.572464 4.851358 3.494584 41 H 10.218712 8.839086 8.129428 2.461592 5.654825 42 H 4.204201 2.490410 2.050041 4.793418 11.998969 43 H 3.981911 3.228107 2.077921 4.571238 11.838329 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973238 3.589397 2.570623 1.398610 17 C 4.850755 4.975852 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127857 4.377378 2.807529 19 C 5.081484 5.565775 4.436181 3.846978 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501601 1.476136 2.431361 22 C 6.845706 5.532492 3.580592 2.571670 3.621122 23 C 8.841165 7.195525 5.650435 4.743409 5.855091 24 C 9.039271 7.619394 5.695108 4.798117 5.768097 25 C 10.400921 9.043793 7.012338 6.164793 7.039779 26 C 11.509340 10.012551 8.131263 7.303395 8.254869 27 C 12.774082 11.334857 9.365823 8.561144 9.447990 28 C 13.040301 11.776564 9.626633 8.842445 9.595786 29 C 12.078882 10.971225 8.707095 7.933533 8.578062 30 C 10.736706 9.601402 7.367145 6.560583 7.248409 31 C 14.413015 13.184201 10.998359 10.236347 10.948528 32 H 1.081507 3.131059 4.451974 5.289729 4.948037 33 H 3.147669 1.080293 2.854217 3.382759 4.178595 34 H 4.476451 3.726461 3.814477 2.793124 2.177823 35 H 6.067666 6.713540 6.204264 5.459752 3.890423 36 H 5.968351 5.267083 2.909331 2.193814 2.672326 37 H 9.666931 7.913514 6.563188 5.689704 6.816547 38 H 11.481256 9.846238 8.173390 7.352786 8.398466 39 H 13.641679 12.119731 10.246279 9.451093 10.383342 40 H 12.469304 11.511981 9.159518 8.424870 8.945167 41 H 10.031203 9.057600 6.731291 5.943822 6.505290 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773776 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550764 4.689416 4.990838 4.258809 2.993474 22 C 4.496934 5.669813 6.089226 5.470140 4.288869 23 C 6.443197 7.632948 8.229570 7.774565 6.664534 24 C 6.548698 7.633820 7.999300 7.380105 6.304287 25 C 7.851827 8.847358 9.090770 8.413269 7.412856 26 C 8.979926 10.010964 10.346730 9.736231 8.728464 27 C 10.203125 11.171059 11.414717 10.762311 9.809452 28 C 10.436168 11.302937 11.375528 10.633696 9.759851 29 C 9.488971 10.292176 10.250902 9.440879 8.607176 30 C 8.163717 9.024844 9.053228 8.259837 7.358775 31 C 11.795126 12.613655 12.624031 11.864171 11.041699 32 H 5.005560 5.248924 5.513555 5.407299 5.112091 33 H 4.298768 5.443529 6.359315 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898282 2.685515 37 H 7.298831 8.492491 9.167846 8.784361 7.692206 38 H 9.029318 10.128617 10.602728 10.077421 9.028769 39 H 11.088548 12.080395 12.384005 11.772552 10.809213 40 H 9.900589 10.605973 10.423773 9.553104 8.808430 41 H 7.490954 8.284558 8.200067 7.335842 6.471750 42 H 4.057576 5.019978 5.112656 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537114 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033158 4.736672 3.022748 2.510185 1.401663 27 C 7.229221 5.992355 4.407370 3.779617 2.422798 28 C 7.421199 6.335052 5.220264 4.269945 2.798287 29 C 6.471815 5.546468 4.968243 3.758878 2.422719 30 C 5.106330 4.161622 3.791411 2.479557 1.402105 31 C 8.800374 7.748971 6.625304 5.700065 4.228426 32 H 6.612669 7.826214 9.879501 10.032857 11.374714 33 H 4.664093 5.294518 6.644900 7.241349 8.686900 34 H 3.877926 4.602578 6.254234 6.589419 7.958686 35 H 6.017406 7.071576 9.156908 8.892219 9.919496 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233822 2.940844 38 H 6.219144 4.854645 2.718951 2.747661 2.166344 39 H 8.166645 6.883726 5.063788 4.656660 3.406818 40 H 6.950100 6.186252 5.913344 4.627141 3.406991 41 H 4.470022 3.766179 4.061768 2.666666 2.147617 42 H 2.704528 3.907149 6.125390 5.930427 7.121782 43 H 2.774475 3.498899 5.240914 5.406950 6.719437 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427398 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514767 13.762902 13.980269 12.975104 11.647446 33 H 9.542507 10.893578 11.451536 10.755942 9.386314 34 H 8.973008 10.252548 10.626301 9.791789 8.445576 35 H 11.171602 12.191731 12.097108 10.955523 9.814579 36 H 6.257552 7.326543 7.312981 6.216661 4.919302 37 H 2.892376 4.226070 5.273715 5.306891 4.315677 38 H 1.084938 2.130277 3.387308 3.874960 3.407012 39 H 2.148699 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324836 9.473207 9.583810 8.563357 7.278426 43 H 7.728752 8.978011 9.337695 8.526218 7.202071 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870286 4.163016 0.000000 34 H 12.012843 5.207628 3.827114 0.000000 35 H 13.300750 6.174461 7.348738 4.269267 0.000000 36 H 8.629069 6.802468 5.446031 4.514026 5.833237 37 H 6.606346 10.720658 7.257663 7.001224 10.079063 38 H 4.580097 12.516840 9.272395 8.892887 11.458257 39 H 2.671814 14.649731 11.612865 11.070343 13.162613 40 H 2.675402 13.315063 11.383899 10.304193 11.068598 41 H 4.599146 10.896266 8.953777 7.886435 8.947991 42 H 10.905726 4.580045 3.836975 4.518338 6.150422 43 H 10.711537 5.130924 2.772921 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615596 2.223473 0.000000 39 H 8.329289 4.671251 2.453896 0.000000 40 H 6.537302 6.331601 4.959601 4.303347 0.000000 41 H 4.105439 4.795777 4.299968 4.959029 2.482000 42 H 2.687252 7.101645 8.496477 10.406112 8.900121 43 H 3.322581 6.073726 7.688735 9.800037 9.057622 41 42 43 41 H 0.000000 42 H 6.537982 0.000000 43 H 6.687944 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156150 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349139200 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000068 0.000039 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 948. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 3.75D-15 for 2849 2603. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000380 -0.000000029 -0.000000079 2 9 -0.000000777 -0.000000177 0.000000367 3 9 -0.000000605 0.000000130 -0.000000059 4 8 -0.000000116 0.000000107 -0.000000144 5 1 -0.000000044 -0.000000018 0.000000041 6 7 -0.000000625 0.000000429 -0.000000444 7 7 -0.000000691 0.000000417 -0.000000370 8 7 -0.000000484 0.000000374 -0.000000394 9 7 0.000000236 -0.000000052 0.000000003 10 7 0.000001121 -0.000000421 0.000000367 11 6 -0.000000771 0.000000405 -0.000000420 12 6 -0.000000357 0.000000365 -0.000000454 13 6 -0.000000294 0.000000319 -0.000000355 14 6 -0.000000151 0.000000060 -0.000000108 15 6 -0.000000510 0.000000098 0.000000019 16 6 -0.000000489 -0.000000069 0.000000180 17 6 -0.000000719 -0.000000153 0.000000233 18 6 -0.000000903 -0.000000076 0.000000307 19 6 -0.000000808 -0.000000005 0.000000182 20 6 -0.000000629 0.000000008 0.000000031 21 6 -0.000000121 0.000000139 -0.000000035 22 6 0.000000134 -0.000000020 0.000000006 23 6 0.000000582 -0.000000095 0.000000052 24 6 0.000000544 -0.000000135 0.000000054 25 6 0.000000614 -0.000000188 0.000000119 26 6 0.000000880 -0.000000226 0.000000184 27 6 0.000000993 -0.000000268 0.000000185 28 6 0.000000868 -0.000000272 0.000000299 29 6 0.000000657 -0.000000295 0.000000259 30 6 0.000000494 -0.000000144 0.000000214 31 6 0.000001071 -0.000000409 0.000000192 32 1 -0.000000971 0.000000479 -0.000000442 33 1 -0.000000208 0.000000364 -0.000000441 34 1 -0.000000389 -0.000000042 0.000000112 35 1 -0.000001030 -0.000000181 0.000000400 36 1 -0.000000186 0.000000029 -0.000000038 37 1 0.000000775 -0.000000116 0.000000027 38 1 0.000000981 -0.000000200 0.000000094 39 1 0.000001214 -0.000000310 0.000000180 40 1 0.000000549 -0.000000295 0.000000266 41 1 0.000000326 -0.000000175 0.000000176 42 1 -0.000000401 0.000000298 -0.000000342 43 1 -0.000000142 0.000000347 -0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001214 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000019 Search for a local minimum. Step number 68 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 68 DE= -6.49D-10 DEPred=-1.17D-11 R= 5.56D+01 Trust test= 5.56D+01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00085 0.00343 0.00466 0.00482 0.00887 Eigenvalues --- 0.01242 0.01511 0.01533 0.01710 0.01787 Eigenvalues --- 0.01821 0.01869 0.01969 0.02021 0.02061 Eigenvalues --- 0.02064 0.02074 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02256 Eigenvalues --- 0.02289 0.02330 0.02423 0.02483 0.02505 Eigenvalues --- 0.02568 0.03791 0.04648 0.04929 0.05115 Eigenvalues --- 0.05511 0.06149 0.06407 0.07264 0.07427 Eigenvalues --- 0.07857 0.08212 0.09483 0.12608 0.12878 Eigenvalues --- 0.15532 0.15567 0.15818 0.15936 0.15973 Eigenvalues --- 0.15991 0.16004 0.16007 0.16023 0.16111 Eigenvalues --- 0.16214 0.16640 0.19058 0.20570 0.22041 Eigenvalues --- 0.22626 0.22936 0.23232 0.23364 0.23681 Eigenvalues --- 0.23879 0.24387 0.24572 0.24783 0.24906 Eigenvalues --- 0.25072 0.25152 0.25415 0.25827 0.25968 Eigenvalues --- 0.27127 0.28354 0.31909 0.33379 0.34083 Eigenvalues --- 0.34385 0.34618 0.34961 0.35210 0.35315 Eigenvalues --- 0.35358 0.35382 0.35457 0.35542 0.35680 Eigenvalues --- 0.35857 0.35930 0.36368 0.36569 0.39576 Eigenvalues --- 0.40181 0.40603 0.41077 0.41762 0.42378 Eigenvalues --- 0.43180 0.43702 0.44584 0.45348 0.45561 Eigenvalues --- 0.46197 0.46493 0.46651 0.46936 0.48939 Eigenvalues --- 0.49348 0.50714 0.51537 0.52101 0.52154 Eigenvalues --- 0.53221 0.53862 0.54426 0.55735 0.56564 Eigenvalues --- 0.59927 0.65802 1.26322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-6.48024595D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.54810363D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10037 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13037 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32773 0.00000 0.00000 -0.00000 -0.00000 -0.32773 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 -0.00000 0.00000 0.00000 0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98403 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10805 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00001 -0.00001 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23495 -0.00000 0.00000 -0.00001 -0.00001 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09641 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06301 -0.00000 0.00000 -0.00006 -0.00006 -3.06307 D80 0.07798 -0.00000 0.00000 -0.00006 -0.00006 0.07792 D81 0.09107 -0.00000 0.00000 -0.00006 -0.00006 0.09101 D82 -3.05113 -0.00000 0.00000 -0.00006 -0.00006 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00001 0.00001 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-7.275847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184801 5.343186 7.723525 2 9 0 -0.332773 7.422834 1.451164 3 9 0 2.956452 10.172031 4.812075 4 8 0 2.719895 5.928275 5.038334 5 1 0 1.770028 5.751498 5.008542 6 7 0 5.165564 6.084202 1.616189 7 7 0 4.921301 8.146244 2.518978 8 7 0 4.750161 7.190528 3.460049 9 7 0 1.883257 7.714276 8.752761 10 7 0 -0.100701 9.169687 15.948713 11 6 0 5.167458 7.431753 1.436023 12 6 0 4.895171 5.971179 2.902125 13 6 0 4.418460 7.541084 4.817352 14 6 0 2.919767 7.320821 5.137693 15 6 0 2.017158 8.107175 4.122114 16 6 0 1.204390 7.406615 3.225045 17 6 0 0.443663 8.112373 2.303404 18 6 0 0.410587 9.510695 2.296935 19 6 0 1.250624 10.169610 3.163456 20 6 0 2.056178 9.500036 4.038299 21 6 0 2.568445 7.838159 6.474820 22 6 0 2.205175 7.114602 7.599464 23 6 0 1.744225 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086588 6.428557 12.150748 27 6 0 0.735335 6.902411 13.404882 28 6 0 0.556610 8.278248 13.604548 29 6 0 0.734899 9.169365 12.537026 30 6 0 1.085694 8.685215 11.287149 31 6 0 0.194129 8.770669 14.897386 32 1 0 5.361691 7.901452 0.481395 33 1 0 4.795013 5.055300 3.466189 34 1 0 1.195821 6.324222 3.179035 35 1 0 -0.316385 10.018551 1.665163 36 1 0 2.580949 8.914993 6.606243 37 1 0 1.577283 4.609406 9.956270 38 1 0 1.227734 5.360877 12.019495 39 1 0 0.600377 6.214920 14.232781 40 1 0 0.596795 10.233725 12.693957 41 1 0 1.225635 9.366190 10.455148 42 1 0 4.677845 8.588590 4.957666 43 1 0 5.001610 6.923052 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071465 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836198 5.661350 5.639523 4.209120 4.811280 7 N 6.514052 5.410069 3.636308 4.014067 4.675817 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636035 4.766688 4.205559 4.229006 10 N 9.355177 14.604255 11.592048 11.725992 11.613397 11 C 7.265744 5.500259 4.878052 4.607348 5.208520 12 C 5.566541 5.616404 5.005368 3.049108 3.775152 13 C 4.273853 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045321 2.347293 3.638119 2.787518 2.498044 17 C 6.330693 1.343365 4.104842 4.175087 3.827630 18 C 7.068511 2.372146 3.639330 5.067731 4.830368 19 C 6.705317 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959777 23 C 1.694703 8.395690 6.633327 4.445370 4.352561 24 C 2.561587 8.533877 6.094022 4.903810 4.849484 25 C 3.994698 9.757137 7.091415 6.362677 6.285009 26 C 4.688753 10.839016 8.447847 7.314671 7.206706 27 C 6.067120 12.012621 9.458336 8.653701 8.537782 28 C 6.771413 12.215870 9.308773 9.142331 9.041470 29 C 6.317567 11.273270 8.100340 8.406858 8.332550 30 C 5.007655 10.017597 6.901952 7.022750 6.963901 31 C 8.196017 13.523874 10.550249 10.566911 10.458877 32 H 8.311787 5.796245 5.449357 5.624785 6.165825 33 H 5.002099 5.996643 5.601130 2.745877 3.466133 34 H 4.753199 2.555208 4.535667 2.436507 2.001205 35 H 8.051007 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159722 7.701146 5.218341 5.081490 38 H 4.401324 10.880095 8.836435 7.161362 7.042736 39 H 6.755793 12.872434 10.486159 9.439936 9.309642 40 H 7.151526 11.626073 8.227749 9.036206 8.973987 41 H 4.956443 9.342215 5.957296 6.587408 6.559564 42 H 4.939422 6.225820 2.343432 3.304142 4.062891 43 H 3.918033 6.718728 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355895 3.397813 2.486324 3.781253 11.376278 15 C 4.503837 3.317472 2.957682 4.649213 12.061621 16 C 4.475276 3.854998 3.560114 5.577737 12.911367 17 C 5.184795 4.482952 4.553411 6.620054 13.697033 18 C 5.900346 4.717793 5.056472 6.861018 13.665605 19 C 5.866119 4.240664 4.605394 6.137525 12.895298 20 C 5.215633 3.514260 3.595240 5.044302 12.108642 21 C 5.781669 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990604 6.830284 2.306854 7.773970 24 C 8.884562 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301928 10.508400 9.462062 3.719418 4.831975 27 C 12.620209 11.729124 10.728539 4.859947 3.508643 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182517 10.905688 10.120753 4.213867 3.512525 30 C 10.813791 9.585572 8.770741 2.828772 4.834504 31 C 14.433381 13.265032 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273051 4.199363 3.669167 5.785433 13.146950 35 H 6.747835 5.627423 6.073650 7.770595 14.310377 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676603 3.343991 7.714996 38 H 11.147129 10.566955 9.435001 4.079185 5.631210 39 H 13.417766 12.633828 11.585521 5.824472 3.488062 40 H 12.681055 11.251184 10.572443 4.851354 3.494584 41 H 10.218693 8.839062 8.129403 2.461587 5.654824 42 H 4.204201 2.490410 2.050041 4.793421 11.998970 43 H 3.981911 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850755 4.975852 4.737649 3.845886 2.404916 18 C 5.262222 5.745078 5.127857 4.377378 2.807529 19 C 5.081483 5.565774 4.436181 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580595 2.571670 3.621120 23 C 8.841169 7.195531 5.650440 4.743410 5.855086 24 C 9.039274 7.619399 5.695113 4.798117 5.768093 25 C 10.400924 9.043797 7.012343 6.164793 7.039774 26 C 11.509354 10.012569 8.131284 7.303398 8.254858 27 C 12.774095 11.334873 9.365841 8.561147 9.447979 28 C 13.040302 11.776568 9.626636 8.842445 9.595782 29 C 12.078872 10.971217 8.707083 7.933530 8.578064 30 C 10.736696 9.601393 7.367132 6.560580 7.248412 31 C 14.413015 13.184205 10.998361 10.236346 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178595 34 H 4.476451 3.726461 3.814477 2.793124 2.177823 35 H 6.067665 6.713540 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672326 37 H 9.666934 7.913518 6.563193 5.689703 6.816543 38 H 11.481282 9.846269 8.173426 7.352793 8.398451 39 H 13.641698 12.119755 10.246305 9.451097 10.383327 40 H 12.469285 11.511964 9.159495 8.424864 8.945174 41 H 10.031182 9.057580 6.731262 5.943816 6.505301 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401944 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089221 5.470137 4.288867 23 C 6.443189 7.632938 8.229561 7.774558 6.664530 24 C 6.548691 7.633810 7.999290 7.380098 6.304284 25 C 7.851819 8.847347 9.090760 8.413261 7.412851 26 C 8.979903 10.010933 10.346700 9.736211 8.728454 27 C 10.203103 11.171029 11.414688 10.762291 9.809442 28 C 10.436161 11.302926 11.375517 10.633688 9.759846 29 C 9.488978 10.292185 10.250910 9.440883 8.607176 30 C 8.163726 9.024856 9.053239 8.259843 7.358777 31 C 11.795119 12.613644 12.624020 11.864162 11.041693 32 H 5.005560 5.248924 5.513554 5.407297 5.112089 33 H 4.298768 5.443529 6.359315 6.229807 5.252067 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898283 2.685516 37 H 7.298823 8.492481 9.167837 8.784355 7.692203 38 H 9.029283 10.128570 10.602684 10.077394 9.028757 39 H 11.088518 12.080353 12.383965 11.772525 10.809200 40 H 9.900606 10.605997 10.423795 9.553117 8.808434 41 H 7.490979 8.284592 8.200099 7.335862 6.471759 42 H 4.057577 5.019979 5.112656 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374715 33 H 4.664094 5.294521 6.644906 7.241355 8.686906 34 H 3.877925 4.602574 6.254226 6.589412 7.958679 35 H 6.017405 7.071570 9.156897 8.892209 9.919483 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907151 6.125396 5.930432 7.121787 43 H 2.774476 3.498904 5.240923 5.406959 6.719446 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514780 13.762913 13.980270 12.975094 11.647435 33 H 9.542527 10.893596 11.451541 10.755936 9.386306 34 H 8.972984 10.252526 10.626294 9.791797 8.445586 35 H 11.171566 12.191696 12.097095 10.955534 9.814592 36 H 6.257557 7.326546 7.312980 6.216655 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324860 9.473227 9.583813 8.563341 7.278409 43 H 7.728785 8.978039 9.337702 8.526203 7.202054 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012837 5.207628 3.827114 0.000000 35 H 13.300736 6.174461 7.348738 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514026 5.833237 37 H 6.606350 10.720661 7.257669 7.001216 10.079052 38 H 4.580096 12.516864 9.272427 8.892850 11.458204 39 H 2.671814 14.649748 11.612890 11.070312 13.162564 40 H 2.675402 13.315044 11.383885 10.304212 11.068626 41 H 4.599145 10.896245 8.953758 7.886461 8.948029 42 H 10.905728 4.580045 3.836975 4.518338 6.150422 43 H 10.711543 5.130924 2.772921 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223464 0.000000 39 H 8.329294 4.671250 2.453895 0.000000 40 H 6.537292 6.331608 4.959600 4.303347 0.000000 41 H 4.105426 4.795783 4.299968 4.959029 2.482000 42 H 2.687250 7.101650 8.496518 10.406143 8.900091 43 H 3.322580 6.073735 7.688789 9.800077 9.057592 41 42 43 41 H 0.000000 42 H 6.537944 0.000000 43 H 6.687904 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350784343 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000052 -0.000030 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2514. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3208 998. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000025 -0.000000041 2 9 -0.000000757 -0.000000169 0.000000368 3 9 -0.000000541 0.000000152 -0.000000043 4 8 -0.000000126 0.000000064 -0.000000089 5 1 -0.000000022 -0.000000004 0.000000025 6 7 -0.000000570 0.000000427 -0.000000467 7 7 -0.000000732 0.000000349 -0.000000415 8 7 -0.000000430 0.000000355 -0.000000336 9 7 0.000000279 -0.000000058 -0.000000003 10 7 0.000001129 -0.000000419 0.000000369 11 6 -0.000000760 0.000000485 -0.000000457 12 6 -0.000000435 0.000000393 -0.000000439 13 6 -0.000000299 0.000000263 -0.000000310 14 6 -0.000000214 0.000000208 -0.000000122 15 6 -0.000000455 -0.000000002 0.000000042 16 6 -0.000000527 -0.000000006 0.000000113 17 6 -0.000000731 -0.000000082 0.000000254 18 6 -0.000000864 -0.000000121 0.000000294 19 6 -0.000000849 -0.000000056 0.000000149 20 6 -0.000000716 0.000000012 0.000000034 21 6 -0.000000084 -0.000000012 -0.000000082 22 6 0.000000150 0.000000046 -0.000000011 23 6 0.000000594 -0.000000117 0.000000015 24 6 0.000000451 -0.000000107 0.000000071 25 6 0.000000645 -0.000000172 0.000000145 26 6 0.000000888 -0.000000244 0.000000142 27 6 0.000001024 -0.000000228 0.000000235 28 6 0.000000886 -0.000000305 0.000000277 29 6 0.000000607 -0.000000275 0.000000271 30 6 0.000000515 -0.000000190 0.000000169 31 6 0.000001036 -0.000000394 0.000000240 32 1 -0.000000963 0.000000477 -0.000000459 33 1 -0.000000217 0.000000364 -0.000000416 34 1 -0.000000401 -0.000000020 0.000000122 35 1 -0.000001023 -0.000000200 0.000000422 36 1 -0.000000188 0.000000058 -0.000000044 37 1 0.000000777 -0.000000139 0.000000042 38 1 0.000000999 -0.000000200 0.000000090 39 1 0.000001222 -0.000000309 0.000000189 40 1 0.000000538 -0.000000295 0.000000266 41 1 0.000000304 -0.000000174 0.000000157 42 1 -0.000000384 0.000000317 -0.000000345 43 1 -0.000000132 0.000000353 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001222 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000018 Search for a local minimum. Step number 69 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 69 DE= 6.19D-10 DEPred=-7.28D-12 R=-8.51D+01 Trust test=-8.51D+01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00350 0.00468 0.00490 0.00880 Eigenvalues --- 0.01238 0.01512 0.01534 0.01711 0.01787 Eigenvalues --- 0.01820 0.01873 0.01961 0.02020 0.02060 Eigenvalues --- 0.02064 0.02078 0.02127 0.02133 0.02167 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02275 Eigenvalues --- 0.02289 0.02330 0.02424 0.02483 0.02505 Eigenvalues --- 0.02567 0.03796 0.04646 0.04928 0.05136 Eigenvalues --- 0.05511 0.06143 0.06406 0.07268 0.07430 Eigenvalues --- 0.07863 0.08210 0.09479 0.12607 0.12910 Eigenvalues --- 0.15548 0.15572 0.15809 0.15937 0.15972 Eigenvalues --- 0.15992 0.16004 0.16007 0.16022 0.16110 Eigenvalues --- 0.16218 0.16686 0.19060 0.20524 0.22039 Eigenvalues --- 0.22628 0.22931 0.23225 0.23368 0.23679 Eigenvalues --- 0.23881 0.24388 0.24582 0.24782 0.24906 Eigenvalues --- 0.25071 0.25159 0.25419 0.25829 0.25991 Eigenvalues --- 0.27114 0.28348 0.31904 0.33382 0.34052 Eigenvalues --- 0.34375 0.34621 0.34963 0.35209 0.35314 Eigenvalues --- 0.35358 0.35385 0.35456 0.35542 0.35685 Eigenvalues --- 0.35857 0.35930 0.36331 0.36582 0.39563 Eigenvalues --- 0.40186 0.40638 0.41071 0.41771 0.42379 Eigenvalues --- 0.43224 0.43697 0.44574 0.45351 0.45572 Eigenvalues --- 0.46198 0.46494 0.46647 0.46947 0.48948 Eigenvalues --- 0.49301 0.50717 0.51528 0.52100 0.52175 Eigenvalues --- 0.53277 0.53890 0.54422 0.55736 0.56560 Eigenvalues --- 0.59914 0.65745 1.26329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-5.19097954D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.26016719D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32773 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98403 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00005 0.00005 -3.06302 D80 0.07792 0.00000 0.00000 0.00005 0.00005 0.07797 D81 0.09101 0.00000 0.00000 0.00005 0.00005 0.09106 D82 -3.05119 0.00000 0.00000 0.00005 0.00005 -3.05114 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00068 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.063167D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184786 5.343186 7.723522 2 9 0 -0.332768 7.422861 1.451155 3 9 0 2.956467 10.172030 4.812078 4 8 0 2.719880 5.928276 5.038331 5 1 0 1.770012 5.751504 5.008538 6 7 0 5.165560 6.084188 1.616192 7 7 0 4.921308 8.146231 2.518982 8 7 0 4.750159 7.190515 3.460052 9 7 0 1.883254 7.714276 8.752760 10 7 0 -0.100698 9.169683 15.948716 11 6 0 5.167463 7.431740 1.436028 12 6 0 4.895162 5.971165 2.902127 13 6 0 4.418457 7.541072 4.817355 14 6 0 2.919762 7.320820 5.137692 15 6 0 2.017161 8.107181 4.122112 16 6 0 1.204390 7.406629 3.225040 17 6 0 0.443671 8.112394 2.303398 18 6 0 0.410605 9.510715 2.296931 19 6 0 1.250644 10.169623 3.163455 20 6 0 2.056190 9.500042 4.038300 21 6 0 2.568441 7.838158 6.474820 22 6 0 2.205168 7.114602 7.599462 23 6 0 1.744214 5.491290 9.353239 24 6 0 1.633760 6.831454 9.734282 25 6 0 1.264325 7.310651 11.076050 26 6 0 1.086646 6.428561 12.150762 27 6 0 0.735393 6.902414 13.404896 28 6 0 0.556611 8.278245 13.604550 29 6 0 0.734844 9.169359 12.537015 30 6 0 1.085638 8.685210 11.287137 31 6 0 0.194131 8.770666 14.897389 32 1 0 5.361702 7.901438 0.481401 33 1 0 4.794996 5.055287 3.466190 34 1 0 1.195813 6.324236 3.179028 35 1 0 -0.316362 10.018578 1.665158 36 1 0 2.580950 8.914992 6.606243 37 1 0 1.577265 4.609407 9.956267 38 1 0 1.227841 5.360886 12.019519 39 1 0 0.600481 6.214927 14.232806 40 1 0 0.596696 10.233715 12.693936 41 1 0 1.225536 9.366182 10.455126 42 1 0 4.677849 8.588577 4.957671 43 1 0 5.001601 6.923035 5.505288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071472 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941688 4.256362 0.000000 5 H 2.776671 4.457588 4.581192 0.966635 0.000000 6 N 6.836196 5.661351 5.639524 4.209120 4.811282 7 N 6.514050 5.410068 3.636310 4.014067 4.675817 8 N 5.307630 5.470448 3.732926 2.864655 3.653742 9 N 2.602368 7.636041 4.766688 4.205559 4.229007 10 N 9.355176 14.604263 11.592051 11.725991 11.613397 11 C 7.265742 5.500259 4.878054 4.607348 5.208521 12 C 5.566538 5.616404 5.005369 3.049108 3.775153 13 C 4.273850 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542897 3.622771 2.371065 2.465948 2.529040 16 C 5.045326 2.347293 3.638119 2.787519 2.498045 17 C 6.330698 1.343365 4.104842 4.175088 3.827631 18 C 7.068516 2.372146 3.639330 5.067732 4.830370 19 C 6.705320 3.603313 2.372298 4.864446 4.815998 20 C 5.556694 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816072 2.891752 2.394595 2.672376 22 C 1.775872 6.658666 4.204976 2.869093 2.959778 23 C 1.694703 8.395699 6.633327 4.445370 4.352564 24 C 2.561587 8.533885 6.094021 4.903809 4.849486 25 C 3.994698 9.757146 7.091416 6.362676 6.285011 26 C 4.688753 10.839048 8.447844 7.314671 7.206716 27 C 6.067120 12.012650 9.458334 8.653701 8.537791 28 C 6.771412 12.215879 9.308775 9.142330 9.041471 29 C 6.317566 11.273258 8.100346 8.406857 8.332543 30 C 5.007654 10.017582 6.901958 7.022749 6.963893 31 C 8.196016 13.523883 10.550252 10.566911 10.458877 32 H 8.311785 5.796244 5.449359 5.624785 6.165827 33 H 5.002095 5.996644 5.601130 2.745878 3.466133 34 H 4.753204 2.555208 4.535667 2.436507 2.001207 35 H 8.051013 2.604575 4.542915 6.109635 5.808534 36 H 3.763383 6.106648 2.222653 3.376111 3.635648 37 H 2.427481 9.159732 7.701147 5.218341 5.081493 38 H 4.401323 10.880145 8.836428 7.161361 7.042755 39 H 6.755793 12.872477 10.486155 9.439936 9.309656 40 H 7.151525 11.626045 8.227758 9.036205 8.973975 41 H 4.956441 9.342178 5.957306 6.587407 6.559548 42 H 4.939418 6.225820 2.343433 3.304142 4.062891 43 H 3.918027 6.718728 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022551 6.948118 6.042039 0.000000 10 N 15.578029 14.374482 13.543066 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807344 14.331874 13 C 3.595569 2.429320 1.440551 4.684514 12.123627 14 C 4.355896 3.397813 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649216 12.061624 16 C 4.475277 3.854998 3.560114 5.577741 12.911372 17 C 5.184796 4.482952 4.553411 6.620059 13.697040 18 C 5.900347 4.717793 5.056473 6.861022 13.665613 19 C 5.866121 4.240664 4.605395 6.137528 12.895305 20 C 5.215635 3.514261 3.595240 5.044304 12.108646 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754643 5.852602 4.859780 1.339154 8.902269 23 C 8.480509 7.990601 6.830280 2.306854 7.773968 24 C 8.884560 8.037236 7.014758 1.343506 6.862568 25 C 10.305957 9.343186 8.376687 2.437962 5.390933 26 C 11.301915 10.508387 9.462047 3.719417 4.831975 27 C 12.620199 11.729113 10.728526 4.859946 3.508642 28 C 13.029851 11.914605 11.030858 5.061413 2.592649 29 C 12.182524 10.905698 10.120762 4.213869 3.512525 30 C 10.813799 9.585583 8.770751 2.828775 4.834504 31 C 14.433380 13.265032 12.412370 6.459532 1.162509 32 H 2.151423 2.098955 3.122781 8.974966 16.452480 33 H 2.149057 3.235289 2.135708 6.595172 14.025317 34 H 4.273051 4.199362 3.669167 5.785437 13.146955 35 H 6.747836 5.627423 6.073650 7.770600 14.310386 36 H 6.292398 4.772208 4.192589 2.556567 9.723060 37 H 9.198244 8.888473 7.676600 3.343991 7.714993 38 H 11.147108 10.566932 9.434974 4.079182 5.631210 39 H 13.417749 12.633810 11.585501 5.824471 3.488062 40 H 12.681068 11.251201 10.572461 4.851357 3.494584 41 H 10.218709 8.839082 8.129425 2.461591 5.654825 42 H 4.204201 2.490410 2.050041 4.793419 11.998969 43 H 3.981911 3.228107 2.077921 4.571239 11.838330 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127857 4.377378 2.807529 19 C 5.081484 5.565775 4.436181 3.846978 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501601 1.476136 2.431361 22 C 6.845706 5.532493 3.580593 2.571670 3.621122 23 C 8.841166 7.195527 5.650436 4.743410 5.855090 24 C 9.039272 7.619395 5.695109 4.798117 5.768096 25 C 10.400922 9.043794 7.012339 6.164793 7.039778 26 C 11.509342 10.012555 8.131267 7.303396 8.254867 27 C 12.774085 11.334860 9.365826 8.561145 9.447988 28 C 13.040301 11.776566 9.626634 8.842445 9.595785 29 C 12.078880 10.971224 8.707093 7.933533 8.578062 30 C 10.736705 9.601401 7.367144 6.560583 7.248409 31 C 14.413015 13.184202 10.998359 10.236347 10.948526 32 H 1.081507 3.131059 4.451974 5.289729 4.948037 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476451 3.726462 3.814477 2.793124 2.177823 35 H 6.067666 6.713541 6.204265 5.459752 3.890423 36 H 5.968351 5.267083 2.909331 2.193814 2.672325 37 H 9.666932 7.913515 6.563189 5.689704 6.816546 38 H 11.481261 9.846244 8.173396 7.352787 8.398464 39 H 13.641682 12.119736 10.246283 9.451094 10.383339 40 H 12.469301 11.511979 9.159515 8.424869 8.945167 41 H 10.031200 9.057598 6.731287 5.943821 6.505291 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990838 4.258808 2.993474 22 C 4.496933 5.669811 6.089225 5.470139 4.288869 23 C 6.443195 7.632946 8.229568 7.774563 6.664533 24 C 6.548696 7.633817 7.999297 7.380103 6.304287 25 C 7.851825 8.847355 9.090768 8.413267 7.412854 26 C 8.979922 10.010958 10.346724 9.736227 8.728462 27 C 10.203120 11.171053 11.414711 10.762307 9.809450 28 C 10.436166 11.302934 11.375525 10.633694 9.759850 29 C 9.488971 10.292176 10.250901 9.440879 8.607175 30 C 8.163717 9.024844 9.053228 8.259837 7.358775 31 C 11.795124 12.613651 12.624028 11.864168 11.041697 32 H 5.005560 5.248924 5.513555 5.407299 5.112091 33 H 4.298769 5.443530 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298829 8.492489 9.167844 8.784360 7.692205 38 H 9.029312 10.128609 10.602720 10.077417 9.028767 39 H 11.088543 12.080387 12.383998 11.772547 10.809210 40 H 9.900591 10.605975 10.423774 9.553105 8.808430 41 H 7.490957 8.284562 8.200070 7.335844 6.471751 42 H 4.057577 5.019978 5.112656 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537114 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033158 4.736673 3.022748 2.510185 1.401663 27 C 7.229221 5.992355 4.407370 3.779617 2.422798 28 C 7.421199 6.335052 5.220265 4.269945 2.798287 29 C 6.471814 5.546467 4.968244 3.758878 2.422719 30 C 5.106329 4.161622 3.791412 2.479557 1.402105 31 C 8.800374 7.748970 6.625304 5.700065 4.228426 32 H 6.612669 7.826214 9.879502 10.032858 11.374714 33 H 4.664094 5.294519 6.644902 7.241351 8.686902 34 H 3.877926 4.602577 6.254233 6.589417 7.958684 35 H 6.017405 7.071574 9.156905 8.892216 9.919493 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233822 2.940844 38 H 6.219146 4.854646 2.718951 2.747662 2.166344 39 H 8.166646 6.883726 5.063788 4.656661 3.406818 40 H 6.950099 6.186251 5.913344 4.627141 3.406991 41 H 4.470020 3.766178 4.061769 2.666666 2.147617 42 H 2.704528 3.907149 6.125391 5.930428 7.121784 43 H 2.774475 3.498900 5.240916 5.406952 6.719440 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514770 13.762904 13.980269 12.975102 11.647444 33 H 9.542511 10.893582 11.451537 10.755942 9.386313 34 H 8.973004 10.252544 10.626299 9.791789 8.445576 35 H 11.171595 12.191724 12.097104 10.955523 9.814579 36 H 6.257553 7.326543 7.312981 6.216660 4.919301 37 H 2.892375 4.226071 5.273716 5.306892 4.315678 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324840 9.473211 9.583811 8.563355 7.278424 43 H 7.728758 8.978016 9.337697 8.526217 7.202069 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870287 4.163016 0.000000 34 H 12.012841 5.207628 3.827115 0.000000 35 H 13.300745 6.174461 7.348739 4.269267 0.000000 36 H 8.629069 6.802468 5.446031 4.514025 5.833237 37 H 6.606347 10.720659 7.257665 7.001222 10.079060 38 H 4.580096 12.516844 9.272401 8.892881 11.458248 39 H 2.671814 14.649734 11.612870 11.070338 13.162604 40 H 2.675402 13.315060 11.383898 10.304195 11.068600 41 H 4.599145 10.896262 8.953774 7.886438 8.947995 42 H 10.905727 4.580045 3.836975 4.518338 6.150422 43 H 10.711539 5.130924 2.772921 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615597 2.223472 0.000000 39 H 8.329290 4.671251 2.453896 0.000000 40 H 6.537300 6.331602 4.959601 4.303347 0.000000 41 H 4.105437 4.795778 4.299968 4.959029 2.482000 42 H 2.687252 7.101646 8.496484 10.406117 8.900117 43 H 3.322581 6.073728 7.688744 9.800044 9.057618 41 42 43 41 H 0.000000 42 H 6.537977 0.000000 43 H 6.687939 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156150 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349439760 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000044 0.000026 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2712 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3094 3018. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000374 -0.000000019 -0.000000061 2 9 -0.000000773 -0.000000181 0.000000364 3 9 -0.000000559 0.000000166 -0.000000023 4 8 -0.000000088 0.000000109 -0.000000136 5 1 -0.000000071 -0.000000018 0.000000033 6 7 -0.000000617 0.000000437 -0.000000457 7 7 -0.000000692 0.000000409 -0.000000360 8 7 -0.000000475 0.000000388 -0.000000418 9 7 0.000000234 -0.000000054 0.000000048 10 7 0.000001128 -0.000000425 0.000000352 11 6 -0.000000776 0.000000407 -0.000000414 12 6 -0.000000368 0.000000364 -0.000000429 13 6 -0.000000301 0.000000310 -0.000000360 14 6 -0.000000174 0.000000081 -0.000000125 15 6 -0.000000477 0.000000029 0.000000033 16 6 -0.000000504 -0.000000066 0.000000156 17 6 -0.000000718 -0.000000111 0.000000254 18 6 -0.000000896 -0.000000094 0.000000298 19 6 -0.000000845 -0.000000013 0.000000158 20 6 -0.000000657 0.000000006 0.000000011 21 6 -0.000000105 0.000000111 -0.000000057 22 6 0.000000131 -0.000000047 0.000000022 23 6 0.000000587 -0.000000083 0.000000043 24 6 0.000000535 -0.000000136 0.000000043 25 6 0.000000618 -0.000000198 0.000000125 26 6 0.000000885 -0.000000224 0.000000144 27 6 0.000001006 -0.000000339 0.000000156 28 6 0.000000882 -0.000000295 0.000000261 29 6 0.000000670 -0.000000249 0.000000204 30 6 0.000000513 -0.000000176 0.000000177 31 6 0.000001023 -0.000000352 0.000000342 32 1 -0.000000970 0.000000480 -0.000000448 33 1 -0.000000209 0.000000355 -0.000000436 34 1 -0.000000392 -0.000000042 0.000000116 35 1 -0.000001025 -0.000000184 0.000000408 36 1 -0.000000191 0.000000053 -0.000000030 37 1 0.000000776 -0.000000101 0.000000018 38 1 0.000000976 -0.000000190 0.000000094 39 1 0.000001205 -0.000000316 0.000000203 40 1 0.000000547 -0.000000271 0.000000279 41 1 0.000000326 -0.000000173 0.000000179 42 1 -0.000000400 0.000000309 -0.000000342 43 1 -0.000000134 0.000000342 -0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001205 RMS 0.000000431 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 0.000000020 Search for a local minimum. Step number 70 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 70 DE= -1.32D-11 DEPred=-5.06D-12 R= 2.60D+00 Trust test= 2.60D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00350 0.00462 0.00480 0.00885 Eigenvalues --- 0.01242 0.01510 0.01533 0.01709 0.01787 Eigenvalues --- 0.01821 0.01868 0.01969 0.02021 0.02061 Eigenvalues --- 0.02064 0.02074 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02251 Eigenvalues --- 0.02290 0.02331 0.02424 0.02483 0.02505 Eigenvalues --- 0.02567 0.03786 0.04649 0.04930 0.05112 Eigenvalues --- 0.05511 0.06159 0.06406 0.07263 0.07424 Eigenvalues --- 0.07855 0.08211 0.09482 0.12605 0.12866 Eigenvalues --- 0.15507 0.15569 0.15818 0.15933 0.15973 Eigenvalues --- 0.15992 0.16004 0.16007 0.16023 0.16111 Eigenvalues --- 0.16214 0.16616 0.19059 0.20590 0.22041 Eigenvalues --- 0.22626 0.22935 0.23227 0.23342 0.23679 Eigenvalues --- 0.23879 0.24387 0.24577 0.24783 0.24906 Eigenvalues --- 0.25072 0.25153 0.25425 0.25825 0.25967 Eigenvalues --- 0.27124 0.28365 0.31900 0.33383 0.34083 Eigenvalues --- 0.34385 0.34624 0.34963 0.35211 0.35314 Eigenvalues --- 0.35358 0.35382 0.35456 0.35542 0.35682 Eigenvalues --- 0.35859 0.35930 0.36360 0.36575 0.39566 Eigenvalues --- 0.40185 0.40587 0.41069 0.41764 0.42380 Eigenvalues --- 0.43178 0.43682 0.44591 0.45349 0.45565 Eigenvalues --- 0.46200 0.46481 0.46654 0.46922 0.48948 Eigenvalues --- 0.49358 0.50698 0.51542 0.52110 0.52175 Eigenvalues --- 0.53199 0.53862 0.54414 0.55761 0.56571 Eigenvalues --- 0.59928 0.65811 1.26320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-9.88630323D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.62727539D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 -0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 -0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32773 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13387 D41 1.98403 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00001 -0.00001 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00001 -0.00001 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10156 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00001 -0.00001 0.00676 D79 -3.06302 -0.00000 0.00000 -0.00008 -0.00008 -3.06310 D80 0.07797 -0.00000 0.00000 -0.00008 -0.00008 0.07789 D81 0.09106 -0.00000 0.00000 -0.00008 -0.00008 0.09098 D82 -3.05114 -0.00000 0.00000 -0.00008 -0.00008 -3.05122 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13939 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00001 0.00001 3.13322 D94 -0.00584 0.00000 0.00000 0.00001 0.00001 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 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=-1.257288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184808 5.343186 7.723526 2 9 0 -0.332773 7.422819 1.451166 3 9 0 2.956442 10.172032 4.812074 4 8 0 2.719902 5.928275 5.038335 5 1 0 1.770036 5.751494 5.008543 6 7 0 5.165567 6.084210 1.616187 7 7 0 4.921299 8.146252 2.518977 8 7 0 4.750162 7.190535 3.460048 9 7 0 1.883258 7.714275 8.752761 10 7 0 -0.100700 9.169689 15.948712 11 6 0 5.167456 7.431762 1.436022 12 6 0 4.895176 5.971186 2.902124 13 6 0 4.418461 7.541090 4.817351 14 6 0 2.919769 7.320822 5.137693 15 6 0 2.017156 8.107171 4.122115 16 6 0 1.204391 7.406608 3.225046 17 6 0 0.443661 8.112362 2.303405 18 6 0 0.410578 9.510683 2.296935 19 6 0 1.250613 10.169602 3.163456 20 6 0 2.056170 9.500032 4.038299 21 6 0 2.568446 7.838159 6.474821 22 6 0 2.205178 7.114602 7.599464 23 6 0 1.744230 5.491289 9.353242 24 6 0 1.633766 6.831453 9.734283 25 6 0 1.264326 7.310650 11.076049 26 6 0 1.086557 6.428554 12.150741 27 6 0 0.735304 6.902409 13.404875 28 6 0 0.556610 8.278249 13.604548 29 6 0 0.734931 9.169369 12.537033 30 6 0 1.085725 8.685217 11.287156 31 6 0 0.194130 8.770671 14.897386 32 1 0 5.361688 7.901461 0.481394 33 1 0 4.795020 5.055307 3.466188 34 1 0 1.195826 6.324214 3.179037 35 1 0 -0.316396 10.018536 1.665164 36 1 0 2.580947 8.914993 6.606243 37 1 0 1.577292 4.609405 9.956272 38 1 0 1.227676 5.360871 12.019483 39 1 0 0.600321 6.214916 14.232768 40 1 0 0.596851 10.233731 12.693969 41 1 0 1.225690 9.366195 10.455160 42 1 0 4.677841 8.588598 4.957665 43 1 0 5.001614 6.923061 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941686 4.256362 0.000000 5 H 2.776668 4.457585 4.581192 0.966635 0.000000 6 N 6.836200 5.661347 5.639522 4.209120 4.811279 7 N 6.514054 5.410069 3.636309 4.014068 4.675817 8 N 5.307635 5.470448 3.732925 2.864655 3.653742 9 N 2.602368 7.636035 4.766687 4.205559 4.229007 10 N 9.355178 14.604254 11.592046 11.725992 11.613398 11 C 7.265746 5.500258 4.878052 4.607348 5.208520 12 C 5.566543 5.616401 5.005367 3.049108 3.775151 13 C 4.273855 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529039 16 C 5.045319 2.347293 3.638119 2.787518 2.498043 17 C 6.330690 1.343365 4.104842 4.175087 3.827629 18 C 7.068509 2.372146 3.639330 5.067731 4.830367 19 C 6.705315 3.603313 2.372298 4.864446 4.815997 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959778 23 C 1.694703 8.395687 6.633327 4.445370 4.352561 24 C 2.561587 8.533875 6.094021 4.903810 4.849485 25 C 3.994698 9.757135 7.091414 6.362677 6.285010 26 C 4.688753 10.839002 8.447848 7.314671 7.206702 27 C 6.067121 12.012608 9.458336 8.653702 8.537778 28 C 6.771413 12.215869 9.308771 9.142331 9.041471 29 C 6.317568 11.273281 8.100336 8.406858 8.332555 30 C 5.007655 10.017608 6.901948 7.022750 6.963906 31 C 8.196018 13.523873 10.550247 10.566912 10.458878 32 H 8.311788 5.796244 5.449357 5.624785 6.165825 33 H 5.002101 5.996640 5.601130 2.745876 3.466131 34 H 4.753197 2.555207 4.535667 2.436506 2.001204 35 H 8.051005 2.604575 4.542915 6.109634 5.808531 36 H 3.763383 6.106649 2.222653 3.376111 3.635650 37 H 2.427481 9.159720 7.701146 5.218340 5.081490 38 H 4.401324 10.880071 8.836438 7.161362 7.042728 39 H 6.755793 12.872414 10.486160 9.439936 9.309636 40 H 7.151527 11.626093 8.227742 9.036206 8.973995 41 H 4.956443 9.342238 5.957290 6.587409 6.559574 42 H 4.939423 6.225820 2.343433 3.304142 4.062891 43 H 3.918036 6.718728 3.901164 2.532558 3.473099 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042041 0.000000 10 N 15.578030 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684517 12.123628 14 C 4.355895 3.397813 2.486324 3.781253 11.376277 15 C 4.503835 3.317472 2.957681 4.649213 12.061620 16 C 4.475274 3.854999 3.560114 5.577737 12.911367 17 C 5.184792 4.482953 4.553410 6.620053 13.697032 18 C 5.900343 4.717793 5.056472 6.861017 13.665603 19 C 5.866117 4.240664 4.605394 6.137524 12.895296 20 C 5.215632 3.514260 3.595239 5.044302 12.108640 21 C 5.781669 4.612976 3.777322 2.381982 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480514 7.990606 6.830286 2.306854 7.773971 24 C 8.884564 8.037240 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390934 26 C 11.301934 10.508407 9.462070 3.719419 4.831976 27 C 12.620215 11.729129 10.728545 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182513 10.905682 10.120747 4.213866 3.512525 30 C 10.813787 9.585566 8.770735 2.828771 4.834504 31 C 14.433381 13.265031 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452478 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273048 4.199363 3.669167 5.785433 13.146951 35 H 6.747832 5.627424 6.073649 7.770594 14.310375 36 H 6.292396 4.772207 4.192588 2.556566 9.723057 37 H 9.198249 8.888477 7.676605 3.343991 7.714998 38 H 11.147141 10.566968 9.435015 4.079187 5.631210 39 H 13.417775 12.633837 11.585531 5.824473 3.488062 40 H 12.681046 11.251173 10.572433 4.851353 3.494584 41 H 10.218684 8.839049 8.129391 2.461584 5.654824 42 H 4.204201 2.490410 2.050041 4.793422 11.998969 43 H 3.981911 3.228107 2.077921 4.571245 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786001 2.563214 1.569858 0.000000 16 C 4.348233 3.973236 3.589397 2.570623 1.398610 17 C 4.850754 4.975850 4.737649 3.845886 2.404916 18 C 5.262221 5.745077 5.127857 4.377378 2.807529 19 C 5.081482 5.565773 4.436182 3.846979 2.400049 20 C 4.552987 4.669432 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431361 22 C 6.845708 5.532495 3.580596 2.571670 3.621120 23 C 8.841171 7.195533 5.650443 4.743410 5.855085 24 C 9.039275 7.619400 5.695115 4.798117 5.768092 25 C 10.400925 9.043799 7.012344 6.164793 7.039773 26 C 11.509360 10.012576 8.131293 7.303400 8.254854 27 C 12.774100 11.334879 9.365848 8.561148 9.447975 28 C 13.040302 11.776569 9.626636 8.842444 9.595781 29 C 12.078866 10.971212 8.707076 7.933529 8.578066 30 C 10.736691 9.601388 7.367125 6.560578 7.248415 31 C 14.413014 13.184205 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382758 4.178593 34 H 4.476450 3.726459 3.814477 2.793124 2.177823 35 H 6.067664 6.713538 6.204265 5.459752 3.890423 36 H 5.968349 5.267082 2.909330 2.193814 2.672327 37 H 9.666936 7.913521 6.563194 5.689704 6.816542 38 H 11.481294 9.846282 8.173442 7.352796 8.398444 39 H 13.641707 12.119765 10.246317 9.451098 10.383322 40 H 12.469276 11.511955 9.159483 8.424862 8.945178 41 H 10.031172 9.057570 6.731247 5.943813 6.505307 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773776 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401944 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990837 4.258808 2.993474 22 C 4.496930 5.669807 6.089221 5.470136 4.288867 23 C 6.443187 7.632936 8.229558 7.774556 6.664529 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851818 8.847345 9.090758 8.413259 7.412850 26 C 8.979894 10.010922 10.346688 9.736203 8.728450 27 C 10.203096 11.171019 11.414677 10.762284 9.809438 28 C 10.436160 11.302925 11.375514 10.633685 9.759844 29 C 9.488984 10.292193 10.250917 9.440887 8.607177 30 C 8.163733 9.024865 9.053247 8.259848 7.358778 31 C 11.795118 12.613643 12.624018 11.864159 11.041691 32 H 5.005560 5.248923 5.513553 5.407297 5.112089 33 H 4.298765 5.443526 6.359313 6.229806 5.252065 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950016 4.870998 4.861633 3.898284 2.685517 37 H 7.298821 8.492479 9.167834 8.784353 7.692201 38 H 9.029269 10.128551 10.602666 10.077382 9.028751 39 H 11.088506 12.080337 12.383949 11.772514 10.809195 40 H 9.900617 10.606012 10.423809 9.553125 8.808436 41 H 7.490993 8.284611 8.200117 7.335873 6.471763 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033163 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422799 28 C 7.421198 6.335052 5.220267 4.269945 2.798288 29 C 6.471809 5.546465 4.968247 3.758878 2.422719 30 C 5.106323 4.161619 3.791415 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826215 9.879506 10.032861 11.374716 33 H 4.664094 5.294521 6.644909 7.241357 8.686908 34 H 3.877926 4.602574 6.254225 6.589411 7.958678 35 H 6.017405 7.071570 9.156894 8.892206 9.919481 36 H 1.084896 2.090239 4.468540 3.875942 4.928141 37 H 4.850540 3.496397 1.081311 2.233823 2.940847 38 H 6.219155 4.854652 2.718947 2.747663 2.166344 39 H 8.166651 6.883729 5.063787 4.656661 3.406818 40 H 6.950090 6.186247 5.913349 4.627141 3.406991 41 H 4.470010 3.766174 4.061773 2.666666 2.147617 42 H 2.704528 3.907151 6.125398 5.930433 7.121788 43 H 2.774476 3.498905 5.240927 5.406962 6.719449 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514786 13.762917 13.980269 12.975088 11.647430 33 H 9.542535 10.893603 11.451543 10.755932 9.386302 34 H 8.972977 10.252519 10.626295 9.791804 8.445594 35 H 11.171553 12.191683 12.097092 10.955543 9.814602 36 H 6.257558 7.326547 7.312979 6.216651 4.919292 37 H 2.892373 4.226071 5.273721 5.306899 4.315686 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324870 9.473235 9.583812 8.563332 7.278399 43 H 7.728798 8.978050 9.337703 8.526195 7.202044 31 32 33 34 35 31 C 0.000000 32 H 15.338840 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012837 5.207628 3.827111 0.000000 35 H 13.300734 6.174460 7.348735 4.269267 0.000000 36 H 8.629066 6.802466 5.446030 4.514027 5.833239 37 H 6.606352 10.720662 7.257671 7.001214 10.079049 38 H 4.580096 12.516875 9.272442 8.892836 11.458182 39 H 2.671814 14.649756 11.612901 11.070301 13.162545 40 H 2.675402 13.315035 11.383877 10.304224 11.068644 41 H 4.599145 10.896235 8.953748 7.886476 8.948051 42 H 10.905727 4.580045 3.836975 4.518338 6.150423 43 H 10.711544 5.130924 2.772922 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615609 2.223460 0.000000 39 H 8.329297 4.671249 2.453895 0.000000 40 H 6.537286 6.331611 4.959600 4.303347 0.000000 41 H 4.105419 4.795786 4.299968 4.959029 2.482000 42 H 2.687250 7.101652 8.496536 10.406156 8.900076 43 H 3.322580 6.073738 7.688813 9.800095 9.057576 41 42 43 41 H 0.000000 42 H 6.537925 0.000000 43 H 6.687884 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2351206644 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000069 -0.000040 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1772. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1980 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2858 1380. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000386 -0.000000046 -0.000000072 2 9 -0.000000741 -0.000000154 0.000000387 3 9 -0.000000538 0.000000139 -0.000000057 4 8 -0.000000187 0.000000004 -0.000000089 5 1 0.000000047 0.000000013 0.000000032 6 7 -0.000000561 0.000000392 -0.000000439 7 7 -0.000000761 0.000000341 -0.000000437 8 7 -0.000000420 0.000000345 -0.000000309 9 7 0.000000283 -0.000000093 -0.000000028 10 7 0.000001123 -0.000000414 0.000000386 11 6 -0.000000745 0.000000533 -0.000000462 12 6 -0.000000453 0.000000377 -0.000000465 13 6 -0.000000280 0.000000255 -0.000000309 14 6 -0.000000179 0.000000231 -0.000000107 15 6 -0.000000451 0.000000051 0.000000068 16 6 -0.000000562 0.000000001 0.000000073 17 6 -0.000000755 -0.000000164 0.000000224 18 6 -0.000000863 -0.000000114 0.000000281 19 6 -0.000000773 -0.000000046 0.000000213 20 6 -0.000000766 0.000000032 0.000000017 21 6 -0.000000101 -0.000000029 -0.000000076 22 6 0.000000145 0.000000107 -0.000000016 23 6 0.000000589 -0.000000096 0.000000045 24 6 0.000000445 -0.000000098 0.000000075 25 6 0.000000646 -0.000000176 0.000000152 26 6 0.000000890 -0.000000238 0.000000136 27 6 0.000001029 -0.000000227 0.000000253 28 6 0.000000888 -0.000000307 0.000000264 29 6 0.000000601 -0.000000272 0.000000255 30 6 0.000000508 -0.000000188 0.000000189 31 6 0.000001045 -0.000000404 0.000000211 32 1 -0.000000963 0.000000476 -0.000000458 33 1 -0.000000218 0.000000382 -0.000000420 34 1 -0.000000397 -0.000000015 0.000000128 35 1 -0.000001041 -0.000000195 0.000000414 36 1 -0.000000177 0.000000051 -0.000000056 37 1 0.000000775 -0.000000145 0.000000044 38 1 0.000001004 -0.000000197 0.000000097 39 1 0.000001226 -0.000000302 0.000000185 40 1 0.000000535 -0.000000308 0.000000266 41 1 0.000000297 -0.000000179 0.000000163 42 1 -0.000000381 0.000000312 -0.000000342 43 1 -0.000000147 0.000000364 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001226 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000028 Search for a local minimum. Step number 71 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 71 DE= 2.59D-11 DEPred=-1.26D-11 R=-2.06D+00 Trust test=-2.06D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00354 0.00468 0.00490 0.00878 Eigenvalues --- 0.01237 0.01512 0.01534 0.01710 0.01787 Eigenvalues --- 0.01820 0.01875 0.01958 0.02020 0.02060 Eigenvalues --- 0.02064 0.02079 0.02127 0.02133 0.02167 Eigenvalues --- 0.02170 0.02179 0.02201 0.02208 0.02282 Eigenvalues --- 0.02290 0.02331 0.02424 0.02483 0.02505 Eigenvalues --- 0.02566 0.03795 0.04647 0.04928 0.05145 Eigenvalues --- 0.05512 0.06144 0.06405 0.07268 0.07428 Eigenvalues --- 0.07861 0.08211 0.09477 0.12600 0.12905 Eigenvalues --- 0.15543 0.15571 0.15805 0.15934 0.15972 Eigenvalues --- 0.15992 0.16004 0.16007 0.16022 0.16109 Eigenvalues --- 0.16220 0.16683 0.19060 0.20520 0.22039 Eigenvalues --- 0.22633 0.22927 0.23220 0.23354 0.23677 Eigenvalues --- 0.23880 0.24387 0.24587 0.24781 0.24906 Eigenvalues --- 0.25071 0.25161 0.25428 0.25830 0.25999 Eigenvalues --- 0.27103 0.28349 0.31898 0.33383 0.34042 Eigenvalues --- 0.34376 0.34628 0.34964 0.35209 0.35314 Eigenvalues --- 0.35358 0.35385 0.35456 0.35542 0.35686 Eigenvalues --- 0.35857 0.35931 0.36323 0.36597 0.39534 Eigenvalues --- 0.40170 0.40635 0.41070 0.41767 0.42380 Eigenvalues --- 0.43220 0.43684 0.44572 0.45352 0.45584 Eigenvalues --- 0.46202 0.46494 0.46647 0.46953 0.48959 Eigenvalues --- 0.49298 0.50718 0.51504 0.52094 0.52179 Eigenvalues --- 0.53268 0.53895 0.54420 0.55750 0.56557 Eigenvalues --- 0.59911 0.65728 1.26328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.43235157D-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: 0.49397 0.50603 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 -0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 -0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 -0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 0.00000 2.55519 R10 2.49550 -0.00000 -0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 -0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 -0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 -0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 -0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 -0.00000 0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 -0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 -0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 -0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 -0.00000 0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 -0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 -0.00000 0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 -0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 -0.00000 0.00000 -0.00000 2.78146 R36 2.64876 0.00000 -0.00000 0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 -0.00000 0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 0.00000 2.05023 R40 2.64881 -0.00000 -0.00000 0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 -0.00000 -0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 0.00000 2.61824 R45 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 0.00000 2.04888 A1 1.55379 0.00000 -0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 -0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 -0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 -0.00000 0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 -0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 -0.00000 0.00000 0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 -0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 -0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 -0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 -0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 -0.00000 0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 -0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 -0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 -0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 -0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 -0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 -0.00000 -0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 -0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 -0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 0.00000 1.96466 A47 2.19018 -0.00000 -0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 -0.00000 -0.00000 0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 0.00000 2.10036 A51 2.23671 0.00000 -0.00000 0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 -0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 -0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 -0.00000 0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 -0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 -0.00000 0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 0.00000 2.07021 A61 2.09072 -0.00000 -0.00000 0.00000 -0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 -0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 -0.00000 0.00000 -0.00000 2.09639 A67 2.09093 0.00000 -0.00000 0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 0.00000 2.10092 A70 2.10674 -0.00000 -0.00000 0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 -0.00000 0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 -0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 -0.00000 0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 -0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 -0.00000 -0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 -0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 -0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 -0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 -0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 -0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 -0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 -0.00000 -0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 -0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 -0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 -0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 -0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 -0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 -0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 -0.00000 0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 -0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 -0.00000 0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 -0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 -0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 -0.00000 0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 -0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 -0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 -0.00000 0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 -0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 0.00000 -0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 -0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 -0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 -0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10804 0.00000 0.00000 -0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 -0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 -0.00000 0.00000 -1.94748 D48 1.20700 0.00000 0.00000 -0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 -0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 -0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 -0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 -0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 -0.00000 0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 -0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10156 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 -0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 -0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 -0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 -0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 -0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 -0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 -0.00000 0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 -0.00000 0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 -0.00000 0.00000 0.00814 D76 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 -0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06310 0.00000 0.00004 0.00000 0.00004 -3.06306 D80 0.07789 0.00000 0.00004 0.00000 0.00004 0.07793 D81 0.09098 0.00000 0.00004 0.00000 0.00004 0.09102 D82 -3.05122 0.00000 0.00004 0.00000 0.00004 -3.05118 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 -0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 -0.00000 0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D90 3.13939 0.00000 -0.00000 0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 -0.00000 0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 -0.00000 0.00000 -3.14035 D93 3.13322 0.00000 -0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 -0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 -0.00000 0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 -0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 -0.00000 0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 -0.00000 0.00000 0.00048 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=-1.032126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184798 5.343186 7.723524 2 9 0 -0.332774 7.422841 1.451165 3 9 0 2.956457 10.172031 4.812076 4 8 0 2.719892 5.928275 5.038333 5 1 0 1.770026 5.751499 5.008541 6 7 0 5.165564 6.084199 1.616188 7 7 0 4.921302 8.146241 2.518978 8 7 0 4.750161 7.190525 3.460049 9 7 0 1.883257 7.714276 8.752760 10 7 0 -0.100702 9.169686 15.948712 11 6 0 5.167458 7.431751 1.436023 12 6 0 4.895170 5.971175 2.902124 13 6 0 4.418460 7.541080 4.817352 14 6 0 2.919767 7.320820 5.137692 15 6 0 2.017159 8.107176 4.122115 16 6 0 1.204389 7.406619 3.225045 17 6 0 0.443664 8.112379 2.303404 18 6 0 0.410591 9.510700 2.296936 19 6 0 1.250629 10.169613 3.163458 20 6 0 2.056181 9.500037 4.038300 21 6 0 2.568445 7.838158 6.474820 22 6 0 2.205174 7.114602 7.599463 23 6 0 1.744223 5.491290 9.353241 24 6 0 1.633763 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086601 6.428558 12.150751 27 6 0 0.735348 6.902412 13.404885 28 6 0 0.556609 8.278247 13.604548 29 6 0 0.734885 9.169364 12.537023 30 6 0 1.085680 8.685214 11.287145 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361692 7.901449 0.481395 33 1 0 4.795011 5.055297 3.466188 34 1 0 1.195818 6.324225 3.179035 35 1 0 -0.316381 10.018558 1.665165 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577279 4.609406 9.956269 38 1 0 1.227759 5.360879 12.019501 39 1 0 0.600400 6.214922 14.232787 40 1 0 0.596771 10.233723 12.693951 41 1 0 1.225612 9.366188 10.455142 42 1 0 4.677847 8.588587 4.957667 43 1 0 5.001609 6.923047 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071466 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836199 5.661353 5.639523 4.209120 4.811281 7 N 6.514052 5.410069 3.636308 4.014066 4.675816 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636035 4.766688 4.205559 4.229006 10 N 9.355177 14.604253 11.592049 11.725992 11.613396 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566542 5.616406 5.005368 3.049108 3.775153 13 C 4.273853 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045321 2.347293 3.638119 2.787519 2.498044 17 C 6.330693 1.343365 4.104842 4.175088 3.827630 18 C 7.068511 2.372146 3.639330 5.067731 4.830369 19 C 6.705317 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959777 23 C 1.694703 8.395690 6.633327 4.445370 4.352561 24 C 2.561587 8.533877 6.094022 4.903810 4.849485 25 C 3.994698 9.757136 7.091415 6.362677 6.285009 26 C 4.688753 10.839021 8.447846 7.314671 7.206708 27 C 6.067120 12.012625 9.458335 8.653702 8.537783 28 C 6.771413 12.215869 9.308773 9.142331 9.041470 29 C 6.317567 11.273264 8.100341 8.406858 8.332548 30 C 5.007654 10.017590 6.901953 7.022750 6.963898 31 C 8.196017 13.523873 10.550250 10.566911 10.458876 32 H 8.311787 5.796245 5.449357 5.624785 6.165825 33 H 5.002100 5.996646 5.601130 2.745878 3.466134 34 H 4.753199 2.555207 4.535667 2.436507 2.001206 35 H 8.051007 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159723 7.701147 5.218341 5.081490 38 H 4.401324 10.880105 8.836433 7.161362 7.042740 39 H 6.755793 12.872441 10.486158 9.439936 9.309645 40 H 7.151526 11.626063 8.227751 9.036206 8.973984 41 H 4.956442 9.342203 5.957298 6.587408 6.559560 42 H 4.939421 6.225821 2.343432 3.304142 4.062891 43 H 3.918032 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578031 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061620 16 C 4.475278 3.854998 3.560115 5.577737 12.911366 17 C 5.184797 4.482952 4.553412 6.620053 13.697031 18 C 5.900348 4.717793 5.056473 6.861017 13.665603 19 C 5.866120 4.240664 4.605395 6.137524 12.895297 20 C 5.215634 3.514260 3.595240 5.044302 12.108641 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990604 6.830284 2.306854 7.773969 24 C 8.884563 8.037238 7.014761 1.343506 6.862568 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301926 10.508398 9.462060 3.719418 4.831975 27 C 12.620208 11.729122 10.728537 4.859947 3.508642 28 C 13.029853 11.914606 11.030861 5.061413 2.592649 29 C 12.182519 10.905691 10.120756 4.213868 3.512525 30 C 10.813794 9.585575 8.770744 2.828773 4.834504 31 C 14.433382 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025321 34 H 4.273053 4.199362 3.669168 5.785432 13.146950 35 H 6.747837 5.627423 6.073651 7.770594 14.310375 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676603 3.343991 7.714996 38 H 11.147125 10.566950 9.434996 4.079185 5.631210 39 H 13.417763 12.633824 11.585517 5.824472 3.488062 40 H 12.681058 11.251188 10.572448 4.851355 3.494584 41 H 10.218697 8.839066 8.129409 2.461588 5.654825 42 H 4.204201 2.490410 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571243 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975854 4.737649 3.845886 2.404916 18 C 5.262223 5.745080 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621120 23 C 8.841169 7.195531 5.650440 4.743410 5.855087 24 C 9.039274 7.619399 5.695113 4.798117 5.768093 25 C 10.400924 9.043798 7.012343 6.164793 7.039774 26 C 11.509352 10.012567 8.131281 7.303398 8.254859 27 C 12.774093 11.334871 9.365839 8.561146 9.447980 28 C 13.040303 11.776569 9.626636 8.842445 9.595781 29 C 12.078874 10.971219 8.707086 7.933531 8.578062 30 C 10.736698 9.601396 7.367136 6.560580 7.248410 31 C 14.413015 13.184205 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067666 6.713542 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689704 6.816543 38 H 11.481278 9.846264 8.173420 7.352792 8.398453 39 H 13.641695 12.119752 10.246301 9.451096 10.383329 40 H 12.469289 11.511968 9.159500 8.424865 8.945171 41 H 10.031187 9.057585 6.731268 5.943817 6.505297 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669807 6.089221 5.470137 4.288867 23 C 6.443189 7.632939 8.229561 7.774558 6.664530 24 C 6.548691 7.633810 7.999290 7.380098 6.304284 25 C 7.851819 8.847347 9.090759 8.413261 7.412851 26 C 8.979905 10.010937 10.346703 9.736213 8.728455 27 C 10.203106 11.171033 11.414691 10.762293 9.809443 28 C 10.436160 11.302925 11.375515 10.633687 9.759846 29 C 9.488974 10.292180 10.250905 9.440880 8.607174 30 C 8.163722 9.024851 9.053234 8.259840 7.358775 31 C 11.795118 12.613643 12.624018 11.864161 11.041692 32 H 5.005560 5.248924 5.513555 5.407298 5.112090 33 H 4.298770 5.443531 6.359317 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298824 8.492482 9.167837 8.784355 7.692203 38 H 9.029288 10.128578 10.602690 10.077398 9.028758 39 H 11.088522 12.080359 12.383970 11.772528 10.809201 40 H 9.900601 10.605989 10.423787 9.553111 8.808431 41 H 7.490972 8.284582 8.200089 7.335855 6.471755 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161621 3.791413 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228426 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644907 7.241355 8.686907 34 H 3.877925 4.602574 6.254227 6.589412 7.958679 35 H 6.017404 7.071570 9.156897 8.892208 9.919482 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219151 4.854649 2.718949 2.747663 2.166344 39 H 8.166648 6.883727 5.063788 4.656661 3.406818 40 H 6.950095 6.186249 5.913346 4.627141 3.406991 41 H 4.470015 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125396 5.930432 7.121787 43 H 2.774476 3.498904 5.240923 5.406959 6.719446 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514778 13.762911 13.980270 12.975096 11.647437 33 H 9.542525 10.893594 11.451542 10.755938 9.386309 34 H 8.972988 10.252529 10.626294 9.791793 8.445582 35 H 11.171570 12.191699 12.097093 10.955527 9.814585 36 H 6.257556 7.326545 7.312980 6.216656 4.919297 37 H 2.892374 4.226071 5.273718 5.306895 4.315682 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324856 9.473224 9.583813 8.563345 7.278413 43 H 7.728780 8.978035 9.337702 8.526208 7.202059 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012836 5.207629 3.827117 0.000000 35 H 13.300734 6.174462 7.348740 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606349 10.720661 7.257670 7.001216 10.079052 38 H 4.580096 12.516860 9.272423 8.892857 11.458211 39 H 2.671814 14.649746 11.612887 11.070316 13.162570 40 H 2.675402 13.315047 11.383889 10.304206 11.068616 41 H 4.599145 10.896249 8.953763 7.886454 8.948018 42 H 10.905728 4.580045 3.836975 4.518339 6.150423 43 H 10.711543 5.130924 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615603 2.223466 0.000000 39 H 8.329293 4.671250 2.453895 0.000000 40 H 6.537294 6.331607 4.959601 4.303347 0.000000 41 H 4.105429 4.795782 4.299968 4.959029 2.482000 42 H 2.687251 7.101650 8.496511 10.406138 8.900098 43 H 3.322580 6.073734 7.688780 9.800071 9.057599 41 42 43 41 H 0.000000 42 H 6.537952 0.000000 43 H 6.687913 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350453958 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000035 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3082. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2370 1508. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3082. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2496 1741. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000365 -0.000000011 -0.000000021 2 9 -0.000000789 -0.000000198 0.000000337 3 9 -0.000000588 0.000000133 -0.000000060 4 8 -0.000000084 0.000000097 -0.000000110 5 1 -0.000000068 -0.000000011 0.000000023 6 7 -0.000000599 0.000000452 -0.000000458 7 7 -0.000000698 0.000000398 -0.000000392 8 7 -0.000000456 0.000000361 -0.000000371 9 7 0.000000246 -0.000000064 0.000000068 10 7 0.000001131 -0.000000420 0.000000360 11 6 -0.000000772 0.000000417 -0.000000442 12 6 -0.000000392 0.000000374 -0.000000443 13 6 -0.000000307 0.000000299 -0.000000322 14 6 -0.000000233 0.000000129 -0.000000132 15 6 -0.000000458 0.000000037 0.000000031 16 6 -0.000000484 -0.000000046 0.000000168 17 6 -0.000000726 -0.000000095 0.000000259 18 6 -0.000000891 -0.000000097 0.000000283 19 6 -0.000000829 -0.000000015 0.000000184 20 6 -0.000000637 0.000000009 0.000000046 21 6 -0.000000086 0.000000053 -0.000000062 22 6 0.000000153 -0.000000021 -0.000000021 23 6 0.000000591 -0.000000079 0.000000022 24 6 0.000000493 -0.000000139 0.000000065 25 6 0.000000634 -0.000000185 0.000000124 26 6 0.000000890 -0.000000216 0.000000104 27 6 0.000001015 -0.000000317 0.000000182 28 6 0.000000891 -0.000000305 0.000000246 29 6 0.000000649 -0.000000242 0.000000214 30 6 0.000000522 -0.000000222 0.000000165 31 6 0.000001012 -0.000000357 0.000000340 32 1 -0.000000967 0.000000479 -0.000000452 33 1 -0.000000213 0.000000360 -0.000000425 34 1 -0.000000400 -0.000000041 0.000000114 35 1 -0.000001033 -0.000000184 0.000000402 36 1 -0.000000193 0.000000055 -0.000000034 37 1 0.000000781 -0.000000102 0.000000015 38 1 0.000000982 -0.000000189 0.000000098 39 1 0.000001207 -0.000000313 0.000000208 40 1 0.000000543 -0.000000275 0.000000282 41 1 0.000000317 -0.000000169 0.000000174 42 1 -0.000000394 0.000000317 -0.000000346 43 1 -0.000000124 0.000000342 -0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001207 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000011 Search for a local minimum. Step number 72 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 72 DE= -1.59D-11 DEPred=-1.03D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00085 0.00348 0.00463 0.00480 0.00885 Eigenvalues --- 0.01241 0.01511 0.01533 0.01710 0.01787 Eigenvalues --- 0.01821 0.01869 0.01969 0.02021 0.02061 Eigenvalues --- 0.02064 0.02075 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02254 Eigenvalues --- 0.02290 0.02332 0.02425 0.02483 0.02505 Eigenvalues --- 0.02566 0.03786 0.04650 0.04930 0.05123 Eigenvalues --- 0.05511 0.06154 0.06406 0.07262 0.07422 Eigenvalues --- 0.07857 0.08212 0.09483 0.12607 0.12867 Eigenvalues --- 0.15505 0.15570 0.15820 0.15931 0.15973 Eigenvalues --- 0.15992 0.16003 0.16007 0.16024 0.16110 Eigenvalues --- 0.16215 0.16615 0.19062 0.20588 0.22041 Eigenvalues --- 0.22629 0.22935 0.23227 0.23337 0.23677 Eigenvalues --- 0.23879 0.24386 0.24583 0.24785 0.24907 Eigenvalues --- 0.25071 0.25155 0.25434 0.25826 0.25977 Eigenvalues --- 0.27131 0.28370 0.31892 0.33384 0.34079 Eigenvalues --- 0.34386 0.34627 0.34963 0.35211 0.35316 Eigenvalues --- 0.35358 0.35381 0.35457 0.35542 0.35680 Eigenvalues --- 0.35863 0.35931 0.36374 0.36581 0.39556 Eigenvalues --- 0.40184 0.40591 0.41077 0.41754 0.42381 Eigenvalues --- 0.43174 0.43690 0.44596 0.45359 0.45583 Eigenvalues --- 0.46200 0.46482 0.46658 0.46926 0.48951 Eigenvalues --- 0.49387 0.50691 0.51531 0.52099 0.52154 Eigenvalues --- 0.53186 0.53868 0.54425 0.55774 0.56569 Eigenvalues --- 0.59930 0.65822 1.26322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.34874209D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.47206154D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 -0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89376 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06306 -0.00000 0.00000 -0.00004 -0.00004 -3.06310 D80 0.07793 -0.00000 0.00000 -0.00004 -0.00004 0.07789 D81 0.09102 -0.00000 0.00000 -0.00004 -0.00004 0.09098 D82 -3.05118 -0.00000 0.00000 -0.00004 -0.00004 -3.05122 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13939 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.048945D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184808 5.343186 7.723526 2 9 0 -0.332775 7.422820 1.451168 3 9 0 2.956443 10.172032 4.812073 4 8 0 2.719902 5.928275 5.038335 5 1 0 1.770037 5.751494 5.008543 6 7 0 5.165568 6.084210 1.616187 7 7 0 4.921298 8.146252 2.518976 8 7 0 4.750163 7.190535 3.460047 9 7 0 1.883258 7.714275 8.752761 10 7 0 -0.100701 9.169690 15.948712 11 6 0 5.167456 7.431762 1.436021 12 6 0 4.895177 5.971186 2.902123 13 6 0 4.418461 7.541090 4.817351 14 6 0 2.919770 7.320821 5.137693 15 6 0 2.017156 8.107171 4.122115 16 6 0 1.204390 7.406608 3.225047 17 6 0 0.443660 8.112363 2.303406 18 6 0 0.410578 9.510684 2.296937 19 6 0 1.250613 10.169602 3.163457 20 6 0 2.056170 9.500032 4.038299 21 6 0 2.568446 7.838159 6.474821 22 6 0 2.205178 7.114602 7.599464 23 6 0 1.744230 5.491289 9.353242 24 6 0 1.633766 6.831452 9.734283 25 6 0 1.264325 7.310650 11.076049 26 6 0 1.086558 6.428554 12.150741 27 6 0 0.735304 6.902409 13.404875 28 6 0 0.556610 8.278249 13.604548 29 6 0 0.734930 9.169369 12.537032 30 6 0 1.085724 8.685217 11.287155 31 6 0 0.194129 8.770671 14.897385 32 1 0 5.361687 7.901461 0.481393 33 1 0 4.795022 5.055307 3.466187 34 1 0 1.195825 6.324215 3.179037 35 1 0 -0.316397 10.018537 1.665166 36 1 0 2.580948 8.914993 6.606243 37 1 0 1.577292 4.609404 9.956272 38 1 0 1.227677 5.360872 12.019483 39 1 0 0.600321 6.214917 14.232768 40 1 0 0.596849 10.233731 12.693968 41 1 0 1.225688 9.366195 10.455159 42 1 0 4.677842 8.588597 4.957665 43 1 0 5.001614 6.923060 5.505282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071462 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457585 4.581192 0.966635 0.000000 6 N 6.836201 5.661350 5.639522 4.209120 4.811280 7 N 6.514054 5.410070 3.636308 4.014067 4.675817 8 N 5.307635 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229006 10 N 9.355178 14.604252 11.592046 11.725992 11.613398 11 C 7.265746 5.500259 4.878052 4.607348 5.208520 12 C 5.566544 5.616404 5.005367 3.049108 3.775152 13 C 4.273856 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529039 16 C 5.045319 2.347293 3.638119 2.787518 2.498043 17 C 6.330690 1.343365 4.104842 4.175087 3.827629 18 C 7.068508 2.372146 3.639330 5.067731 4.830368 19 C 6.705315 3.603313 2.372298 4.864446 4.815997 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959778 23 C 1.694703 8.395686 6.633327 4.445370 4.352560 24 C 2.561587 8.533873 6.094021 4.903810 4.849484 25 C 3.994698 9.757133 7.091414 6.362677 6.285009 26 C 4.688753 10.839001 8.447848 7.314671 7.206701 27 C 6.067121 12.012607 9.458336 8.653702 8.537778 28 C 6.771413 12.215867 9.308771 9.142331 9.041471 29 C 6.317568 11.273279 8.100336 8.406858 8.332555 30 C 5.007655 10.017606 6.901948 7.022750 6.963906 31 C 8.196018 13.523871 10.550247 10.566912 10.458878 32 H 8.311788 5.796245 5.449356 5.624785 6.165825 33 H 5.002102 5.996642 5.601130 2.745877 3.466132 34 H 4.753197 2.555207 4.535667 2.436507 2.001205 35 H 8.051004 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106649 2.222653 3.376111 3.635650 37 H 2.427481 9.159719 7.701146 5.218341 5.081489 38 H 4.401324 10.880070 8.836439 7.161362 7.042728 39 H 6.755793 12.872413 10.486161 9.439936 9.309636 40 H 7.151527 11.626090 8.227743 9.036206 8.973994 41 H 4.956443 9.342236 5.957290 6.587409 6.559573 42 H 4.939423 6.225821 2.343433 3.304142 4.062891 43 H 3.918036 6.718728 3.901164 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123628 14 C 4.355895 3.397813 2.486324 3.781253 11.376277 15 C 4.503837 3.317472 2.957681 4.649212 12.061619 16 C 4.475276 3.854999 3.560115 5.577736 12.911365 17 C 5.184794 4.482953 4.553411 6.620052 13.697030 18 C 5.900345 4.717793 5.056473 6.861016 13.665601 19 C 5.866119 4.240664 4.605394 6.137523 12.895294 20 C 5.215632 3.514260 3.595240 5.044301 12.108639 21 C 5.781669 4.612975 3.777322 2.381983 9.932368 22 C 6.754645 5.852604 4.859782 1.339154 8.902269 23 C 8.480515 7.990606 6.830286 2.306854 7.773971 24 C 8.884564 8.037240 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390934 26 C 11.301935 10.508407 9.462070 3.719419 4.831976 27 C 12.620216 11.729130 10.728546 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182513 10.905682 10.120748 4.213866 3.512525 30 C 10.813787 9.585566 8.770736 2.828771 4.834504 31 C 14.433382 13.265031 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452478 33 H 2.149057 3.235289 2.135708 6.595175 14.025322 34 H 4.273050 4.199363 3.669168 5.785432 13.146950 35 H 6.747835 5.627424 6.073650 7.770593 14.310372 36 H 6.292396 4.772206 4.192588 2.556567 9.723057 37 H 9.198249 8.888478 7.676605 3.343991 7.714998 38 H 11.147142 10.566968 9.435015 4.079187 5.631210 39 H 13.417775 12.633837 11.585531 5.824473 3.488062 40 H 12.681047 11.251173 10.572433 4.851353 3.494584 41 H 10.218684 8.839049 8.129391 2.461584 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998969 43 H 3.981911 3.228107 2.077921 4.571245 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786002 2.563214 1.569858 0.000000 16 C 4.348234 3.973238 3.589397 2.570623 1.398610 17 C 4.850755 4.975852 4.737649 3.845886 2.404916 18 C 5.262222 5.745078 5.127857 4.377378 2.807529 19 C 5.081483 5.565774 4.436182 3.846979 2.400049 20 C 4.552987 4.669433 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845708 5.532495 3.580596 2.571670 3.621119 23 C 8.841171 7.195534 5.650443 4.743410 5.855085 24 C 9.039275 7.619401 5.695115 4.798117 5.768091 25 C 10.400925 9.043800 7.012345 6.164793 7.039773 26 C 11.509361 10.012577 8.131293 7.303400 8.254853 27 C 12.774100 11.334880 9.365849 8.561148 9.447974 28 C 13.040302 11.776570 9.626636 8.842444 9.595780 29 C 12.078867 10.971212 8.707076 7.933529 8.578065 30 C 10.736691 9.601388 7.367125 6.560578 7.248414 31 C 14.413015 13.184206 10.998361 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178595 34 H 4.476452 3.726461 3.814478 2.793124 2.177823 35 H 6.067665 6.713540 6.204265 5.459752 3.890423 36 H 5.968349 5.267082 2.909330 2.193814 2.672326 37 H 9.666936 7.913521 6.563195 5.689704 6.816541 38 H 11.481294 9.846283 8.173442 7.352796 8.398444 39 H 13.641707 12.119765 10.246317 9.451099 10.383321 40 H 12.469276 11.511956 9.159483 8.424862 8.945177 41 H 10.031172 9.057570 6.731247 5.943813 6.505306 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773776 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496929 5.669806 6.089220 5.470136 4.288867 23 C 6.443186 7.632935 8.229557 7.774556 6.664529 24 C 6.548688 7.633807 7.999287 7.380095 6.304282 25 C 7.851817 8.847344 9.090756 8.413258 7.412849 26 C 8.979893 10.010921 10.346687 9.736202 8.728450 27 C 10.203095 11.171018 11.414676 10.762283 9.809437 28 C 10.436159 11.302923 11.375513 10.633684 9.759843 29 C 9.488982 10.292191 10.250915 9.440885 8.607176 30 C 8.163731 9.024863 9.053245 8.259846 7.358777 31 C 11.795117 12.613641 12.624016 11.864158 11.041690 32 H 5.005560 5.248924 5.513554 5.407297 5.112089 33 H 4.298767 5.443528 6.359314 6.229807 5.252066 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870998 4.861633 3.898283 2.685516 37 H 7.298821 8.492478 9.167834 8.784353 7.692201 38 H 9.029268 10.128550 10.602665 10.077381 9.028751 39 H 11.088506 12.080336 12.383948 11.772514 10.809194 40 H 9.900616 10.606010 10.423807 9.553123 8.808435 41 H 7.490992 8.284609 8.200114 7.335871 6.471762 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033163 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422799 28 C 7.421198 6.335052 5.220267 4.269945 2.798288 29 C 6.471809 5.546465 4.968247 3.758878 2.422719 30 C 5.106323 4.161619 3.791415 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826215 9.879506 10.032861 11.374716 33 H 4.664094 5.294522 6.644910 7.241357 8.686909 34 H 3.877925 4.602573 6.254224 6.589410 7.958677 35 H 6.017404 7.071569 9.156893 8.892204 9.919479 36 H 1.084896 2.090239 4.468540 3.875942 4.928141 37 H 4.850540 3.496398 1.081311 2.233823 2.940847 38 H 6.219155 4.854652 2.718948 2.747663 2.166344 39 H 8.166651 6.883729 5.063787 4.656661 3.406818 40 H 6.950090 6.186247 5.913349 4.627141 3.406991 41 H 4.470010 3.766174 4.061773 2.666666 2.147617 42 H 2.704528 3.907152 6.125398 5.930434 7.121789 43 H 2.774476 3.498906 5.240927 5.406963 6.719449 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514786 13.762918 13.980269 12.975088 11.647430 33 H 9.542536 10.893603 11.451543 10.755932 9.386303 34 H 8.972976 10.252518 10.626293 9.791802 8.445592 35 H 11.171551 12.191681 12.097090 10.955540 9.814600 36 H 6.257559 7.326547 7.312979 6.216651 4.919292 37 H 2.892373 4.226071 5.273721 5.306899 4.315685 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324870 9.473236 9.583812 8.563333 7.278399 43 H 7.728799 8.978050 9.337703 8.526195 7.202045 31 32 33 34 35 31 C 0.000000 32 H 15.338840 0.000000 33 H 12.870293 4.163016 0.000000 34 H 12.012836 5.207629 3.827113 0.000000 35 H 13.300731 6.174461 7.348737 4.269267 0.000000 36 H 8.629066 6.802466 5.446030 4.514026 5.833238 37 H 6.606352 10.720663 7.257672 7.001214 10.079048 38 H 4.580096 12.516875 9.272442 8.892835 11.458180 39 H 2.671814 14.649756 11.612901 11.070300 13.162543 40 H 2.675402 13.315035 11.383877 10.304222 11.068640 41 H 4.599145 10.896235 8.953749 7.886475 8.948048 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711544 5.130924 2.772921 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615609 2.223460 0.000000 39 H 8.329297 4.671249 2.453895 0.000000 40 H 6.537286 6.331611 4.959600 4.303347 0.000000 41 H 4.105419 4.795786 4.299968 4.959029 2.482000 42 H 2.687250 7.101652 8.496536 10.406156 8.900076 43 H 3.322580 6.073738 7.688813 9.800095 9.057577 41 42 43 41 H 0.000000 42 H 6.537925 0.000000 43 H 6.687885 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350991819 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1717 221. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000376 -0.000000029 -0.000000057 2 9 -0.000000750 -0.000000161 0.000000378 3 9 -0.000000577 0.000000121 -0.000000074 4 8 -0.000000140 0.000000044 -0.000000101 5 1 -0.000000007 0.000000005 0.000000028 6 7 -0.000000581 0.000000408 -0.000000441 7 7 -0.000000730 0.000000375 -0.000000418 8 7 -0.000000438 0.000000339 -0.000000350 9 7 0.000000263 -0.000000071 0.000000013 10 7 0.000001125 -0.000000418 0.000000374 11 6 -0.000000760 0.000000493 -0.000000446 12 6 -0.000000423 0.000000377 -0.000000448 13 6 -0.000000287 0.000000271 -0.000000316 14 6 -0.000000204 0.000000179 -0.000000108 15 6 -0.000000456 0.000000052 0.000000049 16 6 -0.000000547 -0.000000013 0.000000091 17 6 -0.000000740 -0.000000163 0.000000244 18 6 -0.000000872 -0.000000115 0.000000282 19 6 -0.000000787 -0.000000040 0.000000214 20 6 -0.000000688 0.000000050 0.000000044 21 6 -0.000000094 0.000000011 -0.000000072 22 6 0.000000153 0.000000041 -0.000000024 23 6 0.000000591 -0.000000087 0.000000022 24 6 0.000000473 -0.000000114 0.000000083 25 6 0.000000638 -0.000000175 0.000000138 26 6 0.000000891 -0.000000223 0.000000138 27 6 0.000001024 -0.000000245 0.000000228 28 6 0.000000892 -0.000000313 0.000000249 29 6 0.000000615 -0.000000271 0.000000250 30 6 0.000000504 -0.000000197 0.000000188 31 6 0.000001036 -0.000000390 0.000000250 32 1 -0.000000964 0.000000479 -0.000000460 33 1 -0.000000217 0.000000373 -0.000000423 34 1 -0.000000398 -0.000000027 0.000000124 35 1 -0.000001043 -0.000000184 0.000000404 36 1 -0.000000186 0.000000055 -0.000000046 37 1 0.000000774 -0.000000136 0.000000037 38 1 0.000000999 -0.000000199 0.000000096 39 1 0.000001222 -0.000000304 0.000000191 40 1 0.000000535 -0.000000299 0.000000270 41 1 0.000000303 -0.000000174 0.000000164 42 1 -0.000000386 0.000000316 -0.000000345 43 1 -0.000000140 0.000000356 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001222 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000017 Search for a local minimum. Step number 73 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 73 DE= -7.28D-12 DEPred=-3.05D-12 R= 2.39D+00 Trust test= 2.39D+00 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00358 0.00467 0.00487 0.00877 Eigenvalues --- 0.01237 0.01511 0.01534 0.01710 0.01787 Eigenvalues --- 0.01820 0.01874 0.01957 0.02020 0.02060 Eigenvalues --- 0.02064 0.02079 0.02127 0.02133 0.02166 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02276 Eigenvalues --- 0.02290 0.02332 0.02425 0.02483 0.02505 Eigenvalues --- 0.02565 0.03792 0.04648 0.04929 0.05144 Eigenvalues --- 0.05511 0.06150 0.06404 0.07268 0.07423 Eigenvalues --- 0.07860 0.08210 0.09476 0.12599 0.12894 Eigenvalues --- 0.15534 0.15563 0.15804 0.15932 0.15972 Eigenvalues --- 0.15992 0.16003 0.16007 0.16022 0.16109 Eigenvalues --- 0.16219 0.16662 0.19062 0.20531 0.22039 Eigenvalues --- 0.22634 0.22928 0.23219 0.23345 0.23677 Eigenvalues --- 0.23878 0.24387 0.24587 0.24777 0.24906 Eigenvalues --- 0.25071 0.25160 0.25436 0.25829 0.26003 Eigenvalues --- 0.27098 0.28360 0.31894 0.33381 0.34046 Eigenvalues --- 0.34378 0.34625 0.34963 0.35210 0.35317 Eigenvalues --- 0.35358 0.35383 0.35457 0.35543 0.35683 Eigenvalues --- 0.35861 0.35932 0.36338 0.36589 0.39533 Eigenvalues --- 0.40172 0.40639 0.41077 0.41754 0.42381 Eigenvalues --- 0.43215 0.43697 0.44570 0.45352 0.45582 Eigenvalues --- 0.46205 0.46492 0.46650 0.46946 0.48958 Eigenvalues --- 0.49330 0.50709 0.51499 0.52084 0.52155 Eigenvalues --- 0.53229 0.53882 0.54437 0.55775 0.56565 Eigenvalues --- 0.59913 0.65741 1.26329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.91323133D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.25142057D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00001 -0.00001 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89376 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06310 0.00000 0.00000 0.00006 0.00006 -3.06304 D80 0.07789 0.00000 0.00000 0.00006 0.00006 0.07795 D81 0.09098 0.00000 0.00000 0.00006 0.00006 0.09104 D82 -3.05122 0.00000 0.00000 0.00006 0.00006 -3.05115 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13939 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00001 -0.00001 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.793594D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184792 5.343186 7.723523 2 9 0 -0.332772 7.422851 1.451161 3 9 0 2.956463 10.172030 4.812077 4 8 0 2.719886 5.928275 5.038332 5 1 0 1.770020 5.751501 5.008539 6 7 0 5.165562 6.084193 1.616190 7 7 0 4.921304 8.146236 2.518980 8 7 0 4.750160 7.190520 3.460050 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100701 9.169685 15.948714 11 6 0 5.167460 7.431745 1.436025 12 6 0 4.895167 5.971170 2.902125 13 6 0 4.418459 7.541076 4.817353 14 6 0 2.919765 7.320820 5.137692 15 6 0 2.017160 8.107179 4.122114 16 6 0 1.204389 7.406624 3.225043 17 6 0 0.443667 8.112386 2.303402 18 6 0 0.410597 9.510708 2.296935 19 6 0 1.250636 10.169618 3.163457 20 6 0 2.056186 9.500039 4.038300 21 6 0 2.568444 7.838158 6.474820 22 6 0 2.205171 7.114602 7.599463 23 6 0 1.744218 5.491290 9.353240 24 6 0 1.633762 6.831453 9.734282 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086624 6.428559 12.150756 27 6 0 0.735371 6.902413 13.404891 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734864 9.169362 12.537018 30 6 0 1.085659 8.685212 11.287141 31 6 0 0.194129 8.770667 14.897387 32 1 0 5.361696 7.901443 0.481397 33 1 0 4.795005 5.055292 3.466189 34 1 0 1.195815 6.324231 3.179032 35 1 0 -0.316373 10.018568 1.665163 36 1 0 2.580952 8.914992 6.606243 37 1 0 1.577271 4.609406 9.956268 38 1 0 1.227800 5.360883 12.019510 39 1 0 0.600441 6.214925 14.232796 40 1 0 0.596732 10.233719 12.693943 41 1 0 1.225573 9.366185 10.455133 42 1 0 4.677849 8.588581 4.957669 43 1 0 5.001606 6.923041 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071468 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941688 4.256362 0.000000 5 H 2.776670 4.457587 4.581192 0.966635 0.000000 6 N 6.836198 5.661353 5.639523 4.209120 4.811281 7 N 6.514051 5.410069 3.636308 4.014066 4.675816 8 N 5.307632 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636037 4.766688 4.205559 4.229007 10 N 9.355177 14.604256 11.592050 11.725992 11.613397 11 C 7.265743 5.500260 4.878052 4.607348 5.208520 12 C 5.566540 5.616407 5.005368 3.049109 3.775153 13 C 4.273852 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045323 2.347293 3.638119 2.787519 2.498044 17 C 6.330695 1.343365 4.104842 4.175088 3.827631 18 C 7.068513 2.372146 3.639330 5.067732 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658663 4.204976 2.869093 2.959778 23 C 1.694703 8.395693 6.633327 4.445370 4.352562 24 C 2.561587 8.533880 6.094022 4.903810 4.849486 25 C 3.994698 9.757140 7.091416 6.362677 6.285010 26 C 4.688753 10.839033 8.447845 7.314671 7.206712 27 C 6.067120 12.012636 9.458335 8.653702 8.537787 28 C 6.771412 12.215872 9.308774 9.142330 9.041470 29 C 6.317567 11.273259 8.100344 8.406858 8.332545 30 C 5.007654 10.017584 6.901956 7.022750 6.963896 31 C 8.196017 13.523876 10.550251 10.566911 10.458877 32 H 8.311786 5.796245 5.449357 5.624785 6.165825 33 H 5.002098 5.996647 5.601130 2.745878 3.466134 34 H 4.753201 2.555207 4.535667 2.436508 2.001206 35 H 8.051009 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159726 7.701147 5.218341 5.081491 38 H 4.401324 10.880124 8.836431 7.161362 7.042748 39 H 6.755793 12.872458 10.486157 9.439936 9.309651 40 H 7.151526 11.626052 8.227755 9.036205 8.973979 41 H 4.956442 9.342189 5.957303 6.587407 6.559554 42 H 4.939420 6.225821 2.343432 3.304142 4.062891 43 H 3.918030 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331875 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503839 3.317472 2.957682 4.649214 12.061622 16 C 4.475279 3.854998 3.560115 5.577738 12.911368 17 C 5.184797 4.482952 4.553412 6.620055 13.697034 18 C 5.900348 4.717793 5.056473 6.861019 13.665606 19 C 5.866121 4.240664 4.605395 6.137525 12.895300 20 C 5.215635 3.514260 3.595240 5.044303 12.108643 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480511 7.990603 6.830282 2.306854 7.773969 24 C 8.884562 8.037237 7.014760 1.343506 6.862568 25 C 10.305959 9.343187 8.376689 2.437962 5.390933 26 C 11.301921 10.508393 9.462054 3.719418 4.831975 27 C 12.620204 11.729117 10.728532 4.859946 3.508642 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182522 10.905694 10.120760 4.213868 3.512525 30 C 10.813797 9.585579 8.770748 2.828774 4.834504 31 C 14.433381 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595173 14.025319 34 H 4.273053 4.199362 3.669168 5.785434 13.146951 35 H 6.747838 5.627423 6.073651 7.770596 14.310378 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198246 8.888475 7.676602 3.343991 7.714994 38 H 11.147117 10.566941 9.434985 4.079183 5.631210 39 H 13.417756 12.633817 11.585509 5.824471 3.488062 40 H 12.681064 11.251195 10.572455 4.851356 3.494584 41 H 10.218704 8.839075 8.129417 2.461590 5.654825 42 H 4.204201 2.490411 2.050041 4.793420 11.998970 43 H 3.981910 3.228107 2.077921 4.571242 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589397 2.570623 1.398610 17 C 4.850757 4.975855 4.737649 3.845886 2.404916 18 C 5.262224 5.745081 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846978 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580594 2.571670 3.621120 23 C 8.841168 7.195529 5.650439 4.743410 5.855088 24 C 9.039273 7.619398 5.695111 4.798117 5.768094 25 C 10.400923 9.043796 7.012342 6.164793 7.039775 26 C 11.509347 10.012561 8.131274 7.303397 8.254863 27 C 12.774089 11.334866 9.365833 8.561146 9.447983 28 C 13.040302 11.776568 9.626635 8.842445 9.595783 29 C 12.078877 10.971222 8.707090 7.933532 8.578061 30 C 10.736702 9.601399 7.367140 6.560582 7.248409 31 C 14.413015 13.184204 10.998361 10.236347 10.948524 32 H 1.081507 3.131059 4.451974 5.289729 4.948037 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067667 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672325 37 H 9.666933 7.913518 6.563191 5.689704 6.816544 38 H 11.481269 9.846255 8.173408 7.352790 8.398458 39 H 13.641689 12.119744 10.246293 9.451095 10.383334 40 H 12.469295 11.511974 9.159508 8.424867 8.945168 41 H 10.031194 9.057592 6.731278 5.943819 6.505293 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496931 5.669809 6.089222 5.470137 4.288868 23 C 6.443191 7.632941 8.229563 7.774560 6.664531 24 C 6.548693 7.633813 7.999293 7.380100 6.304285 25 C 7.851821 8.847350 9.090762 8.413263 7.412852 26 C 8.979913 10.010947 10.346712 9.736219 8.728458 27 C 10.203112 11.171042 11.414700 10.762299 9.809446 28 C 10.436162 11.302928 11.375518 10.633689 9.759847 29 C 9.488971 10.292176 10.250902 9.440878 8.607174 30 C 8.163719 9.024846 9.053229 8.259837 7.358774 31 C 11.795120 12.613646 12.624022 11.864163 11.041694 32 H 5.005561 5.248925 5.513555 5.407298 5.112090 33 H 4.298771 5.443532 6.359318 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298826 8.492484 9.167839 8.784357 7.692203 38 H 9.029299 10.128593 10.602704 10.077406 9.028762 39 H 11.088532 12.080372 12.383983 11.772537 10.809205 40 H 9.900594 10.605980 10.423779 9.553107 8.808430 41 H 7.490963 8.284571 8.200078 7.335848 6.471752 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736674 3.022748 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220265 4.269945 2.798287 29 C 6.471813 5.546467 4.968245 3.758878 2.422719 30 C 5.106328 4.161621 3.791413 2.479558 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228426 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664095 5.294521 6.644905 7.241353 8.686905 34 H 3.877925 4.602575 6.254229 6.589414 7.958681 35 H 6.017404 7.071571 9.156900 8.892211 9.919486 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219148 4.854647 2.718950 2.747662 2.166344 39 H 8.166647 6.883727 5.063788 4.656661 3.406818 40 H 6.950097 6.186250 5.913345 4.627141 3.406991 41 H 4.470018 3.766177 4.061770 2.666666 2.147617 42 H 2.704528 3.907150 6.125394 5.930430 7.121786 43 H 2.774475 3.498903 5.240920 5.406956 6.719443 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514774 13.762908 13.980270 12.975099 11.647441 33 H 9.542519 10.893589 11.451540 10.755941 9.386312 34 H 8.972995 10.252535 10.626296 9.791790 8.445578 35 H 11.171581 12.191710 12.097097 10.955523 9.814580 36 H 6.257554 7.326544 7.312981 6.216658 4.919299 37 H 2.892375 4.226071 5.273717 5.306893 4.315680 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324848 9.473218 9.583812 8.563351 7.278419 43 H 7.728770 8.978026 9.337700 8.526213 7.202065 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012838 5.207629 3.827118 0.000000 35 H 13.300737 6.174462 7.348741 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833236 37 H 6.606348 10.720660 7.257668 7.001218 10.079055 38 H 4.580096 12.516852 9.272412 8.892868 11.458228 39 H 2.671814 14.649740 11.612879 11.070326 13.162585 40 H 2.675402 13.315054 11.383894 10.304199 11.068605 41 H 4.599145 10.896256 8.953769 7.886445 8.948004 42 H 10.905728 4.580045 3.836974 4.518339 6.150423 43 H 10.711542 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615600 2.223469 0.000000 39 H 8.329292 4.671251 2.453896 0.000000 40 H 6.537297 6.331605 4.959601 4.303347 0.000000 41 H 4.105433 4.795780 4.299968 4.959029 2.482000 42 H 2.687251 7.101649 8.496498 10.406128 8.900108 43 H 3.322580 6.073732 7.688762 9.800058 9.057610 41 42 43 41 H 0.000000 42 H 6.537965 0.000000 43 H 6.687927 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349976095 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000052 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2047 750. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2849 2603. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000373 -0.000000008 -0.000000053 2 9 -0.000000781 -0.000000187 0.000000355 3 9 -0.000000585 0.000000151 -0.000000038 4 8 -0.000000065 0.000000137 -0.000000131 5 1 -0.000000092 -0.000000021 0.000000030 6 7 -0.000000613 0.000000444 -0.000000475 7 7 -0.000000680 0.000000403 -0.000000356 8 7 -0.000000474 0.000000383 -0.000000413 9 7 0.000000244 -0.000000057 0.000000034 10 7 0.000001131 -0.000000427 0.000000346 11 6 -0.000000782 0.000000399 -0.000000423 12 6 -0.000000369 0.000000381 -0.000000415 13 6 -0.000000300 0.000000313 -0.000000352 14 6 -0.000000203 0.000000055 -0.000000108 15 6 -0.000000476 0.000000036 0.000000023 16 6 -0.000000493 -0.000000071 0.000000169 17 6 -0.000000715 -0.000000075 0.000000254 18 6 -0.000000899 -0.000000104 0.000000303 19 6 -0.000000867 -0.000000017 0.000000141 20 6 -0.000000614 0.000000013 0.000000033 21 6 -0.000000104 0.000000106 -0.000000036 22 6 0.000000138 -0.000000040 0.000000012 23 6 0.000000587 -0.000000100 0.000000033 24 6 0.000000526 -0.000000117 0.000000036 25 6 0.000000623 -0.000000186 0.000000118 26 6 0.000000883 -0.000000224 0.000000152 27 6 0.000001002 -0.000000306 0.000000171 28 6 0.000000882 -0.000000291 0.000000263 29 6 0.000000660 -0.000000265 0.000000231 30 6 0.000000512 -0.000000177 0.000000178 31 6 0.000001028 -0.000000364 0.000000317 32 1 -0.000000968 0.000000479 -0.000000450 33 1 -0.000000209 0.000000351 -0.000000435 34 1 -0.000000393 -0.000000047 0.000000113 35 1 -0.000001018 -0.000000185 0.000000409 36 1 -0.000000194 0.000000044 -0.000000032 37 1 0.000000777 -0.000000113 0.000000025 38 1 0.000000979 -0.000000200 0.000000091 39 1 0.000001208 -0.000000316 0.000000200 40 1 0.000000547 -0.000000277 0.000000276 41 1 0.000000325 -0.000000172 0.000000175 42 1 -0.000000401 0.000000311 -0.000000343 43 1 -0.000000129 0.000000340 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001208 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000017 Search for a local minimum. Step number 74 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 74 DE= 3.09D-11 DEPred=-6.79D-12 R=-4.55D+00 Trust test=-4.55D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00355 0.00460 0.00480 0.00883 Eigenvalues --- 0.01241 0.01510 0.01533 0.01709 0.01787 Eigenvalues --- 0.01821 0.01871 0.01965 0.02021 0.02061 Eigenvalues --- 0.02064 0.02075 0.02127 0.02133 0.02160 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02255 Eigenvalues --- 0.02290 0.02333 0.02426 0.02483 0.02505 Eigenvalues --- 0.02566 0.03784 0.04651 0.04930 0.05124 Eigenvalues --- 0.05511 0.06156 0.06405 0.07262 0.07417 Eigenvalues --- 0.07852 0.08212 0.09481 0.12602 0.12858 Eigenvalues --- 0.15490 0.15571 0.15816 0.15929 0.15973 Eigenvalues --- 0.15992 0.16003 0.16007 0.16023 0.16111 Eigenvalues --- 0.16216 0.16606 0.19061 0.20584 0.22041 Eigenvalues --- 0.22631 0.22934 0.23220 0.23327 0.23676 Eigenvalues --- 0.23879 0.24386 0.24585 0.24781 0.24906 Eigenvalues --- 0.25071 0.25156 0.25443 0.25826 0.25982 Eigenvalues --- 0.27118 0.28375 0.31888 0.33387 0.34078 Eigenvalues --- 0.34386 0.34624 0.34963 0.35211 0.35316 Eigenvalues --- 0.35358 0.35381 0.35457 0.35543 0.35683 Eigenvalues --- 0.35863 0.35931 0.36369 0.36578 0.39547 Eigenvalues --- 0.40180 0.40588 0.41081 0.41753 0.42382 Eigenvalues --- 0.43176 0.43691 0.44585 0.45351 0.45576 Eigenvalues --- 0.46201 0.46478 0.46655 0.46926 0.48952 Eigenvalues --- 0.49377 0.50691 0.51531 0.52094 0.52154 Eigenvalues --- 0.53168 0.53864 0.54440 0.55805 0.56576 Eigenvalues --- 0.59927 0.65803 1.26321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-7.30149431D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.61337267D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40450 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89376 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10156 D65 0.09642 0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06304 -0.00000 0.00000 -0.00007 -0.00007 -3.06311 D80 0.07795 -0.00000 0.00000 -0.00007 -0.00007 0.07788 D81 0.09104 -0.00000 0.00000 -0.00007 -0.00007 0.09097 D82 -3.05115 -0.00000 0.00000 -0.00007 -0.00007 -3.05123 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13939 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00001 0.00001 3.13323 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-9.511304D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184810 5.343186 7.723527 2 9 0 -0.332774 7.422814 1.451167 3 9 0 2.956438 10.172032 4.812073 4 8 0 2.719904 5.928275 5.038335 5 1 0 1.770039 5.751493 5.008543 6 7 0 5.165569 6.084213 1.616187 7 7 0 4.921298 8.146255 2.518976 8 7 0 4.750163 7.190538 3.460048 9 7 0 1.883258 7.714275 8.752761 10 7 0 -0.100700 9.169690 15.948712 11 6 0 5.167456 7.431765 1.436021 12 6 0 4.895177 5.971189 2.902123 13 6 0 4.418461 7.541092 4.817351 14 6 0 2.919770 7.320822 5.137693 15 6 0 2.017155 8.107170 4.122115 16 6 0 1.204391 7.406605 3.225047 17 6 0 0.443659 8.112358 2.303405 18 6 0 0.410575 9.510680 2.296935 19 6 0 1.250609 10.169599 3.163456 20 6 0 2.056167 9.500031 4.038299 21 6 0 2.568446 7.838159 6.474821 22 6 0 2.205179 7.114602 7.599465 23 6 0 1.744232 5.491289 9.353243 24 6 0 1.633766 6.831452 9.734283 25 6 0 1.264326 7.310650 11.076049 26 6 0 1.086547 6.428553 12.150739 27 6 0 0.735294 6.902408 13.404872 28 6 0 0.556610 8.278249 13.604548 29 6 0 0.734941 9.169370 12.537035 30 6 0 1.085735 8.685218 11.287158 31 6 0 0.194130 8.770672 14.897386 32 1 0 5.361687 7.901464 0.481393 33 1 0 4.795023 5.055310 3.466187 34 1 0 1.195828 6.324212 3.179037 35 1 0 -0.316400 10.018532 1.665164 36 1 0 2.580946 8.914993 6.606243 37 1 0 1.577295 4.609404 9.956272 38 1 0 1.227657 5.360870 12.019479 39 1 0 0.600303 6.214915 14.232764 40 1 0 0.596869 10.233733 12.693973 41 1 0 1.225707 9.366196 10.455164 42 1 0 4.677840 8.588600 4.957665 43 1 0 5.001615 6.923064 5.505282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071462 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941686 4.256362 0.000000 5 H 2.776668 4.457585 4.581192 0.966635 0.000000 6 N 6.836201 5.661347 5.639522 4.209120 4.811279 7 N 6.514055 5.410070 3.636309 4.014068 4.675817 8 N 5.307636 5.470447 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766687 4.205559 4.229007 10 N 9.355178 14.604254 11.592045 11.725992 11.613398 11 C 7.265746 5.500258 4.878052 4.607349 5.208520 12 C 5.566544 5.616401 5.005367 3.049108 3.775151 13 C 4.273856 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529039 16 C 5.045319 2.347293 3.638119 2.787518 2.498043 17 C 6.330690 1.343365 4.104842 4.175087 3.827629 18 C 7.068508 2.372146 3.639330 5.067731 4.830367 19 C 6.705315 3.603313 2.372298 4.864446 4.815997 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891752 2.394595 2.672378 22 C 1.775872 6.658661 4.204976 2.869093 2.959778 23 C 1.694703 8.395686 6.633327 4.445370 4.352561 24 C 2.561587 8.533874 6.094021 4.903810 4.849485 25 C 3.994698 9.757134 7.091414 6.362677 6.285010 26 C 4.688754 10.838997 8.447848 7.314671 7.206700 27 C 6.067121 12.012604 9.458336 8.653702 8.537777 28 C 6.771413 12.215869 9.308770 9.142331 9.041471 29 C 6.317568 11.273285 8.100335 8.406859 8.332557 30 C 5.007655 10.017612 6.901947 7.022751 6.963908 31 C 8.196018 13.523873 10.550246 10.566912 10.458878 32 H 8.311789 5.796244 5.449357 5.624786 6.165826 33 H 5.002102 5.996639 5.601129 2.745877 3.466131 34 H 4.753197 2.555207 4.535667 2.436507 2.001204 35 H 8.051004 2.604575 4.542915 6.109634 5.808531 36 H 3.763383 6.106650 2.222653 3.376111 3.635650 37 H 2.427481 9.159719 7.701146 5.218340 5.081489 38 H 4.401325 10.880063 8.836440 7.161362 7.042725 39 H 6.755794 12.872408 10.486161 9.439936 9.309634 40 H 7.151527 11.626099 8.227740 9.036206 8.973997 41 H 4.956443 9.342246 5.957288 6.587409 6.559577 42 H 4.939424 6.225820 2.343433 3.304142 4.062891 43 H 3.918037 6.718728 3.901164 2.532558 3.473099 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578030 14.374480 13.543066 7.605000 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536796 12 C 1.318908 2.208709 1.348748 6.807347 14.331876 13 C 3.595569 2.429320 1.440551 4.684517 12.123627 14 C 4.355895 3.397813 2.486324 3.781253 11.376277 15 C 4.503835 3.317473 2.957681 4.649213 12.061619 16 C 4.475274 3.854999 3.560114 5.577737 12.911367 17 C 5.184792 4.482953 4.553410 6.620053 13.697031 18 C 5.900343 4.717793 5.056472 6.861017 13.665602 19 C 5.866117 4.240664 4.605394 6.137524 12.895295 20 C 5.215632 3.514260 3.595239 5.044301 12.108639 21 C 5.781669 4.612975 3.777322 2.381982 9.932367 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480515 7.990606 6.830287 2.306854 7.773971 24 C 8.884564 8.037240 7.014764 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390934 26 C 11.301937 10.508409 9.462073 3.719420 4.831976 27 C 12.620217 11.729131 10.728548 4.859948 3.508643 28 C 13.029854 11.914605 11.030861 5.061413 2.592649 29 C 12.182511 10.905680 10.120745 4.213866 3.512525 30 C 10.813785 9.585564 8.770733 2.828770 4.834504 31 C 14.433381 13.265030 12.412371 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452477 33 H 2.149057 3.235289 2.135708 6.595175 14.025322 34 H 4.273048 4.199363 3.669167 5.785433 13.146951 35 H 6.747832 5.627424 6.073649 7.770594 14.310374 36 H 6.292396 4.772206 4.192588 2.556566 9.723056 37 H 9.198249 8.888478 7.676606 3.343991 7.714999 38 H 11.147146 10.566972 9.435020 4.079188 5.631209 39 H 13.417778 12.633840 11.585534 5.824473 3.488062 40 H 12.681044 11.251169 10.572429 4.851352 3.494584 41 H 10.218681 8.839045 8.129387 2.461583 5.654824 42 H 4.204201 2.490410 2.050041 4.793421 11.998968 43 H 3.981911 3.228107 2.077921 4.571245 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786001 2.563214 1.569858 0.000000 16 C 4.348233 3.973236 3.589397 2.570623 1.398610 17 C 4.850754 4.975850 4.737649 3.845886 2.404916 18 C 5.262221 5.745076 5.127857 4.377378 2.807529 19 C 5.081482 5.565773 4.436182 3.846979 2.400049 20 C 4.552987 4.669432 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431361 22 C 6.845708 5.532495 3.580596 2.571670 3.621120 23 C 8.841171 7.195534 5.650443 4.743410 5.855085 24 C 9.039275 7.619401 5.695115 4.798117 5.768092 25 C 10.400925 9.043799 7.012345 6.164793 7.039773 26 C 11.509363 10.012579 8.131296 7.303400 8.254853 27 C 12.774102 11.334882 9.365851 8.561148 9.447974 28 C 13.040302 11.776569 9.626636 8.842444 9.595780 29 C 12.078865 10.971210 8.707074 7.933528 8.578067 30 C 10.736689 9.601386 7.367122 6.560578 7.248416 31 C 14.413014 13.184205 10.998361 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382758 4.178593 34 H 4.476450 3.726458 3.814477 2.793124 2.177823 35 H 6.067664 6.713538 6.204265 5.459752 3.890423 36 H 5.968349 5.267082 2.909330 2.193814 2.672327 37 H 9.666936 7.913521 6.563195 5.689704 6.816541 38 H 11.481298 9.846287 8.173447 7.352797 8.398442 39 H 13.641710 12.119768 10.246320 9.451099 10.383320 40 H 12.469273 11.511953 9.159479 8.424861 8.945179 41 H 10.031169 9.057566 6.731242 5.943812 6.505309 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773776 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990837 4.258808 2.993474 22 C 4.496930 5.669807 6.089221 5.470136 4.288867 23 C 6.443186 7.632935 8.229557 7.774556 6.664529 24 C 6.548689 7.633808 7.999288 7.380096 6.304282 25 C 7.851818 8.847345 9.090757 8.413258 7.412849 26 C 8.979892 10.010918 10.346685 9.736201 8.728449 27 C 10.203094 11.171016 11.414674 10.762281 9.809437 28 C 10.436160 11.302925 11.375514 10.633685 9.759844 29 C 9.488986 10.292196 10.250919 9.440888 8.607177 30 C 8.163735 9.024868 9.053250 8.259849 7.358778 31 C 11.795118 12.613643 12.624017 11.864159 11.041690 32 H 5.005560 5.248923 5.513553 5.407297 5.112089 33 H 4.298765 5.443526 6.359312 6.229805 5.252065 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950016 4.870999 4.861634 3.898284 2.685517 37 H 7.298821 8.492478 9.167834 8.784353 7.692201 38 H 9.029264 10.128545 10.602660 10.077378 9.028750 39 H 11.088503 12.080332 12.383944 11.772511 10.809193 40 H 9.900621 10.606017 10.423814 9.553127 8.808437 41 H 7.490998 8.284617 8.200122 7.335876 6.471764 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033163 4.736676 3.022747 2.510186 1.401663 27 C 7.229225 5.992357 4.407371 3.779618 2.422799 28 C 7.421197 6.335052 5.220267 4.269945 2.798288 29 C 6.471808 5.546465 4.968248 3.758878 2.422719 30 C 5.106322 4.161619 3.791415 2.479558 1.402105 31 C 8.800372 7.748970 6.625307 5.700066 4.228427 32 H 6.612668 7.826215 9.879506 10.032861 11.374716 33 H 4.664094 5.294522 6.644910 7.241357 8.686909 34 H 3.877926 4.602574 6.254224 6.589411 7.958678 35 H 6.017405 7.071569 9.156893 8.892205 9.919480 36 H 1.084896 2.090239 4.468540 3.875942 4.928141 37 H 4.850540 3.496397 1.081311 2.233823 2.940847 38 H 6.219157 4.854652 2.718947 2.747664 2.166344 39 H 8.166651 6.883729 5.063787 4.656661 3.406818 40 H 6.950089 6.186247 5.913349 4.627141 3.406991 41 H 4.470008 3.766173 4.061774 2.666666 2.147617 42 H 2.704528 3.907152 6.125398 5.930434 7.121788 43 H 2.774476 3.498906 5.240928 5.406963 6.719449 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790148 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514788 13.762919 13.980269 12.975086 11.647428 33 H 9.542538 10.893605 11.451543 10.755930 9.386301 34 H 8.972974 10.252517 10.626295 9.791806 8.445596 35 H 11.171548 12.191679 12.097092 10.955545 9.814605 36 H 6.257559 7.326547 7.312978 6.216650 4.919290 37 H 2.892373 4.226071 5.273722 5.306900 4.315686 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324873 9.473238 9.583812 8.563329 7.278396 43 H 7.728803 8.978053 9.337703 8.526192 7.202041 31 32 33 34 35 31 C 0.000000 32 H 15.338840 0.000000 33 H 12.870293 4.163016 0.000000 34 H 12.012837 5.207628 3.827110 0.000000 35 H 13.300733 6.174460 7.348735 4.269267 0.000000 36 H 8.629065 6.802466 5.446030 4.514027 5.833239 37 H 6.606353 10.720663 7.257672 7.001214 10.079048 38 H 4.580096 12.516878 9.272446 8.892831 11.458175 39 H 2.671814 14.649759 11.612904 11.070297 13.162539 40 H 2.675402 13.315031 11.383874 10.304228 11.068649 41 H 4.599145 10.896232 8.953745 7.886481 8.948058 42 H 10.905726 4.580045 3.836975 4.518338 6.150423 43 H 10.711544 5.130924 2.772922 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615611 2.223459 0.000000 39 H 8.329297 4.671249 2.453895 0.000000 40 H 6.537285 6.331613 4.959600 4.303347 0.000000 41 H 4.105417 4.795787 4.299968 4.959029 2.482000 42 H 2.687249 7.101652 8.496542 10.406160 8.900070 43 H 3.322579 6.073738 7.688821 9.800100 9.057571 41 42 43 41 H 0.000000 42 H 6.537918 0.000000 43 H 6.687877 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551797 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2351193779 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000060 -0.000035 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1924 42. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3209 1151. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000058 -0.000000033 2 9 -0.000000743 -0.000000159 0.000000384 3 9 -0.000000513 0.000000163 -0.000000034 4 8 -0.000000179 0.000000007 -0.000000090 5 1 0.000000036 0.000000009 0.000000031 6 7 -0.000000570 0.000000408 -0.000000430 7 7 -0.000000758 0.000000361 -0.000000443 8 7 -0.000000429 0.000000349 -0.000000300 9 7 0.000000264 -0.000000101 0.000000021 10 7 0.000001124 -0.000000417 0.000000380 11 6 -0.000000743 0.000000506 -0.000000457 12 6 -0.000000440 0.000000363 -0.000000488 13 6 -0.000000293 0.000000256 -0.000000316 14 6 -0.000000161 0.000000227 -0.000000145 15 6 -0.000000437 0.000000007 0.000000092 16 6 -0.000000559 -0.000000009 0.000000079 17 6 -0.000000759 -0.000000154 0.000000219 18 6 -0.000000870 -0.000000124 0.000000277 19 6 -0.000000799 0.000000015 0.000000185 20 6 -0.000000769 0.000000005 0.000000015 21 6 -0.000000098 -0.000000016 -0.000000093 22 6 0.000000135 0.000000077 0.000000013 23 6 0.000000590 -0.000000065 0.000000037 24 6 0.000000458 -0.000000131 0.000000061 25 6 0.000000645 -0.000000196 0.000000149 26 6 0.000000898 -0.000000230 0.000000087 27 6 0.000001038 -0.000000321 0.000000220 28 6 0.000000893 -0.000000318 0.000000246 29 6 0.000000622 -0.000000218 0.000000189 30 6 0.000000521 -0.000000220 0.000000165 31 6 0.000001013 -0.000000358 0.000000327 32 1 -0.000000965 0.000000477 -0.000000453 33 1 -0.000000218 0.000000378 -0.000000415 34 1 -0.000000397 -0.000000017 0.000000128 35 1 -0.000001037 -0.000000195 0.000000418 36 1 -0.000000179 0.000000071 -0.000000053 37 1 0.000000782 -0.000000107 0.000000017 38 1 0.000000994 -0.000000175 0.000000106 39 1 0.000001217 -0.000000304 0.000000203 40 1 0.000000533 -0.000000286 0.000000280 41 1 0.000000299 -0.000000175 0.000000173 42 1 -0.000000378 0.000000319 -0.000000341 43 1 -0.000000145 0.000000359 -0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001217 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000023 Search for a local minimum. Step number 75 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 75 DE= -3.27D-11 DEPred=-9.51D-12 R= 3.44D+00 Trust test= 3.44D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00362 0.00466 0.00485 0.00877 Eigenvalues --- 0.01237 0.01511 0.01534 0.01710 0.01787 Eigenvalues --- 0.01820 0.01875 0.01956 0.02020 0.02059 Eigenvalues --- 0.02064 0.02079 0.02127 0.02133 0.02165 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02275 Eigenvalues --- 0.02291 0.02334 0.02426 0.02483 0.02505 Eigenvalues --- 0.02565 0.03789 0.04650 0.04929 0.05147 Eigenvalues --- 0.05511 0.06151 0.06404 0.07268 0.07422 Eigenvalues --- 0.07861 0.08211 0.09476 0.12603 0.12898 Eigenvalues --- 0.15525 0.15565 0.15804 0.15929 0.15972 Eigenvalues --- 0.15993 0.16003 0.16007 0.16022 0.16110 Eigenvalues --- 0.16219 0.16651 0.19062 0.20541 0.22039 Eigenvalues --- 0.22637 0.22928 0.23216 0.23334 0.23675 Eigenvalues --- 0.23880 0.24386 0.24593 0.24777 0.24906 Eigenvalues --- 0.25071 0.25162 0.25445 0.25829 0.26006 Eigenvalues --- 0.27097 0.28364 0.31889 0.33386 0.34044 Eigenvalues --- 0.34378 0.34623 0.34964 0.35210 0.35318 Eigenvalues --- 0.35358 0.35383 0.35457 0.35543 0.35683 Eigenvalues --- 0.35864 0.35932 0.36331 0.36593 0.39528 Eigenvalues --- 0.40163 0.40624 0.41076 0.41748 0.42383 Eigenvalues --- 0.43201 0.43689 0.44571 0.45357 0.45601 Eigenvalues --- 0.46205 0.46490 0.46652 0.46945 0.48953 Eigenvalues --- 0.49325 0.50716 0.51503 0.52085 0.52161 Eigenvalues --- 0.53210 0.53875 0.54449 0.55795 0.56567 Eigenvalues --- 0.59914 0.65738 1.26326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-7.73547033D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.21675435D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 -0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00001 -0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94749 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89376 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10156 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06311 0.00000 0.00000 0.00005 0.00005 -3.06305 D80 0.07788 0.00000 0.00000 0.00005 0.00005 0.07793 D81 0.09097 0.00000 0.00000 0.00006 0.00006 0.09103 D82 -3.05123 0.00000 0.00000 0.00006 0.00006 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13939 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13323 0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.797152D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184797 5.343186 7.723524 2 9 0 -0.332775 7.422844 1.451165 3 9 0 2.956460 10.172030 4.812076 4 8 0 2.719892 5.928275 5.038333 5 1 0 1.770025 5.751499 5.008540 6 7 0 5.165564 6.084197 1.616188 7 7 0 4.921302 8.146240 2.518978 8 7 0 4.750161 7.190523 3.460049 9 7 0 1.883257 7.714276 8.752760 10 7 0 -0.100702 9.169687 15.948712 11 6 0 5.167458 7.431749 1.436023 12 6 0 4.895171 5.971174 2.902124 13 6 0 4.418461 7.541079 4.817352 14 6 0 2.919768 7.320820 5.137692 15 6 0 2.017160 8.107177 4.122115 16 6 0 1.204389 7.406620 3.225045 17 6 0 0.443664 8.112380 2.303405 18 6 0 0.410591 9.510702 2.296937 19 6 0 1.250630 10.169614 3.163459 20 6 0 2.056182 9.500037 4.038301 21 6 0 2.568446 7.838158 6.474820 22 6 0 2.205174 7.114602 7.599463 23 6 0 1.744221 5.491290 9.353240 24 6 0 1.633763 6.831453 9.734282 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086606 6.428558 12.150752 27 6 0 0.735353 6.902412 13.404886 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734880 9.169364 12.537021 30 6 0 1.085675 8.685213 11.287144 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361692 7.901448 0.481395 33 1 0 4.795011 5.055296 3.466188 34 1 0 1.195817 6.324227 3.179035 35 1 0 -0.316381 10.018561 1.665167 36 1 0 2.580953 8.914992 6.606243 37 1 0 1.577276 4.609406 9.956269 38 1 0 1.227768 5.360880 12.019503 39 1 0 0.600409 6.214923 14.232789 40 1 0 0.596762 10.233723 12.693948 41 1 0 1.225603 9.366187 10.455139 42 1 0 4.677848 8.588585 4.957667 43 1 0 5.001609 6.923046 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071465 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941688 4.256362 0.000000 5 H 2.776669 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661355 5.639523 4.209121 4.811281 7 N 6.514052 5.410069 3.636307 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766688 4.205559 4.229007 10 N 9.355177 14.604252 11.592049 11.725992 11.613397 11 C 7.265744 5.500261 4.878052 4.607348 5.208519 12 C 5.566542 5.616408 5.005368 3.049109 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045321 2.347293 3.638119 2.787519 2.498044 17 C 6.330693 1.343365 4.104842 4.175088 3.827630 18 C 7.068510 2.372146 3.639330 5.067732 4.830369 19 C 6.705317 3.603313 2.372298 4.864447 4.815998 20 C 5.556692 4.088412 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891753 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959778 23 C 1.694703 8.395689 6.633327 4.445370 4.352562 24 C 2.561587 8.533876 6.094022 4.903810 4.849485 25 C 3.994698 9.757135 7.091415 6.362677 6.285010 26 C 4.688753 10.839022 8.447846 7.314671 7.206709 27 C 6.067120 12.012626 9.458335 8.653702 8.537785 28 C 6.771412 12.215868 9.308773 9.142331 9.041470 29 C 6.317567 11.273261 8.100342 8.406858 8.332548 30 C 5.007654 10.017587 6.901954 7.022750 6.963898 31 C 8.196017 13.523872 10.550250 10.566912 10.458877 32 H 8.311787 5.796246 5.449356 5.624784 6.165825 33 H 5.002100 5.996648 5.601130 2.745879 3.466135 34 H 4.753199 2.555207 4.535667 2.436508 2.001205 35 H 8.051006 2.604575 4.542915 6.109635 5.808532 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159722 7.701147 5.218341 5.081491 38 H 4.401324 10.880107 8.836433 7.161362 7.042742 39 H 6.755793 12.872443 10.486158 9.439936 9.309647 40 H 7.151526 11.626059 8.227751 9.036206 8.973983 41 H 4.956442 9.342198 5.957299 6.587408 6.559559 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918033 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042040 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684516 12.123629 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503839 3.317472 2.957682 4.649212 12.061620 16 C 4.475280 3.854998 3.560116 5.577736 12.911366 17 C 5.184799 4.482952 4.553413 6.620053 13.697030 18 C 5.900350 4.717793 5.056474 6.861016 13.665602 19 C 5.866122 4.240664 4.605396 6.137523 12.895296 20 C 5.215635 3.514260 3.595241 5.044301 12.108641 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990604 6.830284 2.306854 7.773969 24 C 8.884563 8.037238 7.014762 1.343506 6.862568 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301925 10.508397 9.462059 3.719418 4.831976 27 C 12.620208 11.729121 10.728536 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182520 10.905691 10.120757 4.213868 3.512525 30 C 10.813795 9.585576 8.770745 2.828773 4.834504 31 C 14.433382 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273054 4.199362 3.669169 5.785432 13.146949 35 H 6.747839 5.627424 6.073652 7.770593 14.310373 36 H 6.292397 4.772206 4.192588 2.556567 9.723059 37 H 9.198248 8.888476 7.676604 3.343991 7.714995 38 H 11.147124 10.566949 9.434994 4.079184 5.631210 39 H 13.417762 12.633823 11.585516 5.824472 3.488062 40 H 12.681060 11.251189 10.572450 4.851355 3.494584 41 H 10.218699 8.839068 8.129411 2.461588 5.654825 42 H 4.204201 2.490411 2.050041 4.793421 11.998971 43 H 3.981910 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563215 1.569858 0.000000 16 C 4.348235 3.973242 3.589398 2.570623 1.398610 17 C 4.850757 4.975856 4.737650 3.845886 2.404916 18 C 5.262224 5.745082 5.127858 4.377378 2.807529 19 C 5.081484 5.565777 4.436182 3.846979 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621119 23 C 8.841169 7.195531 5.650440 4.743410 5.855086 24 C 9.039274 7.619399 5.695113 4.798117 5.768092 25 C 10.400924 9.043798 7.012343 6.164793 7.039773 26 C 11.509351 10.012566 8.131280 7.303398 8.254859 27 C 12.774093 11.334871 9.365838 8.561146 9.447980 28 C 13.040303 11.776569 9.626636 8.842445 9.595781 29 C 12.078875 10.971220 8.707087 7.933531 8.578061 30 C 10.736699 9.601397 7.367137 6.560581 7.248409 31 C 14.413016 13.184206 10.998362 10.236347 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178598 34 H 4.476453 3.726465 3.814478 2.793124 2.177823 35 H 6.067668 6.713544 6.204266 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666935 7.913520 6.563193 5.689704 6.816542 38 H 11.481276 9.846263 8.173418 7.352792 8.398453 39 H 13.641694 12.119751 10.246300 9.451096 10.383330 40 H 12.469290 11.511970 9.159502 8.424866 8.945169 41 H 10.031188 9.057587 6.731271 5.943817 6.505295 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745117 2.395919 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993473 22 C 4.496929 5.669807 6.089220 5.470136 4.288867 23 C 6.443189 7.632938 8.229560 7.774558 6.664530 24 C 6.548690 7.633809 7.999289 7.380097 6.304283 25 C 7.851819 8.847346 9.090758 8.413260 7.412850 26 C 8.979906 10.010938 10.346703 9.736213 8.728455 27 C 10.203106 11.171033 11.414691 10.762293 9.809442 28 C 10.436159 11.302924 11.375514 10.633686 9.759845 29 C 9.488972 10.292178 10.250902 9.440878 8.607173 30 C 8.163720 9.024848 9.053231 8.259837 7.358774 31 C 11.795117 12.613642 12.624017 11.864160 11.041692 32 H 5.005561 5.248925 5.513556 5.407299 5.112090 33 H 4.298772 5.443533 6.359319 6.229810 5.252069 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298823 8.492481 9.167836 8.784354 7.692202 38 H 9.029290 10.128580 10.602692 10.077398 9.028758 39 H 11.088523 12.080360 12.383971 11.772529 10.809201 40 H 9.900598 10.605985 10.423783 9.553109 8.808430 41 H 7.490969 8.284578 8.200085 7.335852 6.471754 42 H 4.057578 5.019980 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169838 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161621 3.791413 2.479557 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374715 33 H 4.664095 5.294522 6.644907 7.241356 8.686907 34 H 3.877925 4.602573 6.254226 6.589412 7.958678 35 H 6.017403 7.071569 9.156895 8.892206 9.919481 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219150 4.854649 2.718949 2.747662 2.166344 39 H 8.166648 6.883727 5.063788 4.656661 3.406818 40 H 6.950095 6.186249 5.913346 4.627141 3.406991 41 H 4.470016 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125396 5.930432 7.121787 43 H 2.774476 3.498904 5.240923 5.406959 6.719446 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514778 13.762911 13.980270 12.975096 11.647438 33 H 9.542524 10.893593 11.451542 10.755939 9.386310 34 H 8.972989 10.252529 10.626293 9.791792 8.445580 35 H 11.171570 12.191699 12.097091 10.955524 9.814582 36 H 6.257556 7.326545 7.312980 6.216656 4.919297 37 H 2.892374 4.226071 5.273718 5.306895 4.315681 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324855 9.473223 9.583813 8.563347 7.278415 43 H 7.728778 8.978033 9.337702 8.526210 7.202061 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012836 5.207629 3.827119 0.000000 35 H 13.300732 6.174463 7.348742 4.269267 0.000000 36 H 8.629068 6.802466 5.446031 4.514025 5.833236 37 H 6.606349 10.720661 7.257671 7.001216 10.079051 38 H 4.580096 12.516858 9.272421 8.892859 11.458213 39 H 2.671814 14.649745 11.612886 11.070318 13.162571 40 H 2.675402 13.315049 11.383890 10.304203 11.068611 41 H 4.599145 10.896250 8.953765 7.886451 8.948012 42 H 10.905728 4.580045 3.836974 4.518340 6.150424 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615603 2.223467 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537294 6.331606 4.959601 4.303347 0.000000 41 H 4.105430 4.795781 4.299968 4.959029 2.482000 42 H 2.687250 7.101650 8.496509 10.406136 8.900100 43 H 3.322580 6.073735 7.688777 9.800069 9.057602 41 42 43 41 H 0.000000 42 H 6.537956 0.000000 43 H 6.687917 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350149951 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000047 0.000027 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 938. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2629 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 938. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3208 998. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000367 -0.000000003 -0.000000040 2 9 -0.000000783 -0.000000190 0.000000348 3 9 -0.000000636 0.000000112 -0.000000077 4 8 -0.000000049 0.000000135 -0.000000135 5 1 -0.000000105 -0.000000014 0.000000028 6 7 -0.000000617 0.000000444 -0.000000456 7 7 -0.000000671 0.000000433 -0.000000363 8 7 -0.000000472 0.000000359 -0.000000422 9 7 0.000000232 -0.000000077 0.000000082 10 7 0.000001131 -0.000000425 0.000000348 11 6 -0.000000788 0.000000393 -0.000000421 12 6 -0.000000368 0.000000371 -0.000000420 13 6 -0.000000296 0.000000317 -0.000000345 14 6 -0.000000235 0.000000028 -0.000000098 15 6 -0.000000464 0.000000080 0.000000017 16 6 -0.000000500 -0.000000071 0.000000154 17 6 -0.000000727 -0.000000128 0.000000261 18 6 -0.000000909 -0.000000120 0.000000278 19 6 -0.000000814 0.000000010 0.000000210 20 6 -0.000000558 0.000000044 0.000000063 21 6 -0.000000099 0.000000108 -0.000000029 22 6 0.000000150 -0.000000049 -0.000000018 23 6 0.000000587 -0.000000070 0.000000024 24 6 0.000000530 -0.000000116 0.000000048 25 6 0.000000623 -0.000000186 0.000000108 26 6 0.000000890 -0.000000198 0.000000131 27 6 0.000001008 -0.000000313 0.000000164 28 6 0.000000892 -0.000000303 0.000000227 29 6 0.000000660 -0.000000263 0.000000219 30 6 0.000000508 -0.000000209 0.000000185 31 6 0.000001019 -0.000000356 0.000000343 32 1 -0.000000967 0.000000482 -0.000000454 33 1 -0.000000210 0.000000357 -0.000000437 34 1 -0.000000394 -0.000000056 0.000000114 35 1 -0.000001040 -0.000000166 0.000000387 36 1 -0.000000196 0.000000048 -0.000000031 37 1 0.000000778 -0.000000106 0.000000017 38 1 0.000000981 -0.000000199 0.000000097 39 1 0.000001209 -0.000000313 0.000000207 40 1 0.000000542 -0.000000277 0.000000282 41 1 0.000000321 -0.000000169 0.000000178 42 1 -0.000000404 0.000000320 -0.000000346 43 1 -0.000000126 0.000000338 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001209 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000016 Search for a local minimum. Step number 76 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 76 DE= 1.86D-11 DEPred=-5.80D-12 R=-3.22D+00 Trust test=-3.22D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00085 0.00356 0.00460 0.00480 0.00881 Eigenvalues --- 0.01239 0.01511 0.01534 0.01709 0.01787 Eigenvalues --- 0.01821 0.01873 0.01963 0.02021 0.02061 Eigenvalues --- 0.02064 0.02077 0.02127 0.02133 0.02160 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02259 Eigenvalues --- 0.02291 0.02335 0.02426 0.02484 0.02505 Eigenvalues --- 0.02565 0.03783 0.04651 0.04930 0.05131 Eigenvalues --- 0.05511 0.06155 0.06404 0.07264 0.07415 Eigenvalues --- 0.07853 0.08212 0.09480 0.12606 0.12871 Eigenvalues --- 0.15493 0.15572 0.15814 0.15926 0.15972 Eigenvalues --- 0.15992 0.16003 0.16007 0.16023 0.16111 Eigenvalues --- 0.16216 0.16610 0.19063 0.20584 0.22040 Eigenvalues --- 0.22636 0.22933 0.23218 0.23328 0.23677 Eigenvalues --- 0.23877 0.24387 0.24587 0.24781 0.24906 Eigenvalues --- 0.25071 0.25157 0.25451 0.25827 0.25994 Eigenvalues --- 0.27112 0.28380 0.31890 0.33389 0.34073 Eigenvalues --- 0.34387 0.34621 0.34963 0.35212 0.35318 Eigenvalues --- 0.35357 0.35381 0.35458 0.35543 0.35679 Eigenvalues --- 0.35866 0.35932 0.36372 0.36583 0.39547 Eigenvalues --- 0.40176 0.40590 0.41089 0.41744 0.42383 Eigenvalues --- 0.43167 0.43698 0.44580 0.45356 0.45588 Eigenvalues --- 0.46202 0.46489 0.46658 0.46936 0.48945 Eigenvalues --- 0.49383 0.50700 0.51507 0.52086 0.52147 Eigenvalues --- 0.53157 0.53856 0.54460 0.55809 0.56572 Eigenvalues --- 0.59924 0.65797 1.26321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-4.35958610D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.54681992D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40450 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94749 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00005 -0.00005 -3.06310 D80 0.07793 -0.00000 0.00000 -0.00005 -0.00005 0.07789 D81 0.09103 -0.00000 0.00000 -0.00005 -0.00005 0.09098 D82 -3.05117 -0.00000 0.00000 -0.00005 -0.00005 -3.05122 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13939 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.660859D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184809 5.343186 7.723526 2 9 0 -0.332774 7.422817 1.451167 3 9 0 2.956441 10.172032 4.812073 4 8 0 2.719903 5.928275 5.038335 5 1 0 1.770037 5.751493 5.008543 6 7 0 5.165569 6.084211 1.616188 7 7 0 4.921298 8.146253 2.518976 8 7 0 4.750163 7.190536 3.460048 9 7 0 1.883258 7.714275 8.752761 10 7 0 -0.100700 9.169690 15.948712 11 6 0 5.167457 7.431763 1.436022 12 6 0 4.895177 5.971187 2.902124 13 6 0 4.418461 7.541091 4.817351 14 6 0 2.919769 7.320822 5.137693 15 6 0 2.017156 8.107171 4.122115 16 6 0 1.204390 7.406607 3.225047 17 6 0 0.443660 8.112361 2.303405 18 6 0 0.410577 9.510682 2.296936 19 6 0 1.250611 10.169601 3.163456 20 6 0 2.056169 9.500032 4.038299 21 6 0 2.568446 7.838159 6.474821 22 6 0 2.205178 7.114602 7.599464 23 6 0 1.744231 5.491289 9.353242 24 6 0 1.633766 6.831452 9.734283 25 6 0 1.264326 7.310650 11.076049 26 6 0 1.086553 6.428554 12.150740 27 6 0 0.735300 6.902409 13.404874 28 6 0 0.556610 8.278249 13.604548 29 6 0 0.734935 9.169369 12.537034 30 6 0 1.085729 8.685218 11.287156 31 6 0 0.194130 8.770671 14.897386 32 1 0 5.361687 7.901462 0.481393 33 1 0 4.795022 5.055308 3.466188 34 1 0 1.195826 6.324213 3.179037 35 1 0 -0.316398 10.018535 1.665164 36 1 0 2.580946 8.914993 6.606243 37 1 0 1.577293 4.609405 9.956272 38 1 0 1.227668 5.360871 12.019481 39 1 0 0.600314 6.214916 14.232767 40 1 0 0.596858 10.233732 12.693970 41 1 0 1.225697 9.366195 10.455161 42 1 0 4.677841 8.588599 4.957665 43 1 0 5.001614 6.923062 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071462 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457585 4.581192 0.966635 0.000000 6 N 6.836200 5.661349 5.639522 4.209120 4.811280 7 N 6.514054 5.410070 3.636308 4.014067 4.675817 8 N 5.307635 5.470448 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766687 4.205559 4.229007 10 N 9.355178 14.604254 11.592046 11.725992 11.613398 11 C 7.265746 5.500259 4.878052 4.607348 5.208520 12 C 5.566544 5.616403 5.005367 3.049108 3.775151 13 C 4.273856 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529039 16 C 5.045319 2.347293 3.638119 2.787518 2.498043 17 C 6.330690 1.343365 4.104842 4.175087 3.827629 18 C 7.068508 2.372146 3.639330 5.067731 4.830367 19 C 6.705315 3.603313 2.372298 4.864446 4.815997 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959778 23 C 1.694703 8.395686 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094021 4.903810 4.849485 25 C 3.994698 9.757134 7.091414 6.362677 6.285010 26 C 4.688753 10.839000 8.447848 7.314671 7.206701 27 C 6.067121 12.012606 9.458336 8.653702 8.537778 28 C 6.771413 12.215868 9.308771 9.142331 9.041471 29 C 6.317568 11.273282 8.100336 8.406859 8.332556 30 C 5.007655 10.017609 6.901948 7.022751 6.963907 31 C 8.196018 13.523873 10.550247 10.566912 10.458878 32 H 8.311788 5.796245 5.449357 5.624785 6.165825 33 H 5.002102 5.996641 5.601130 2.745877 3.466132 34 H 4.753197 2.555207 4.535667 2.436507 2.001204 35 H 8.051004 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106649 2.222653 3.376111 3.635650 37 H 2.427481 9.159719 7.701146 5.218340 5.081489 38 H 4.401324 10.880067 8.836439 7.161362 7.042727 39 H 6.755793 12.872411 10.486161 9.439936 9.309635 40 H 7.151527 11.626095 8.227742 9.036206 8.973996 41 H 4.956443 9.342241 5.957289 6.587409 6.559575 42 H 4.939423 6.225820 2.343433 3.304142 4.062891 43 H 3.918036 6.718728 3.901164 2.532558 3.473099 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578030 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807347 14.331876 13 C 3.595569 2.429320 1.440551 4.684517 12.123628 14 C 4.355895 3.397813 2.486324 3.781253 11.376277 15 C 4.503836 3.317472 2.957681 4.649213 12.061620 16 C 4.475275 3.854999 3.560114 5.577737 12.911367 17 C 5.184793 4.482953 4.553411 6.620053 13.697031 18 C 5.900345 4.717793 5.056472 6.861016 13.665602 19 C 5.866118 4.240664 4.605394 6.137524 12.895295 20 C 5.215632 3.514260 3.595239 5.044301 12.108640 21 C 5.781669 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480515 7.990606 6.830286 2.306854 7.773971 24 C 8.884564 8.037240 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390934 26 C 11.301935 10.508408 9.462071 3.719419 4.831976 27 C 12.620216 11.729130 10.728546 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182512 10.905681 10.120747 4.213866 3.512525 30 C 10.813786 9.585565 8.770734 2.828771 4.834504 31 C 14.433382 13.265031 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452478 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273050 4.199363 3.669167 5.785433 13.146951 35 H 6.747834 5.627424 6.073650 7.770594 14.310374 36 H 6.292396 4.772206 4.192588 2.556567 9.723057 37 H 9.198249 8.888477 7.676605 3.343991 7.714999 38 H 11.147143 10.566970 9.435017 4.079188 5.631210 39 H 13.417776 12.633838 11.585532 5.824473 3.488062 40 H 12.681045 11.251171 10.572431 4.851352 3.494584 41 H 10.218683 8.839048 8.129389 2.461584 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998968 43 H 3.981911 3.228107 2.077921 4.571245 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786002 2.563214 1.569858 0.000000 16 C 4.348234 3.973237 3.589397 2.570623 1.398610 17 C 4.850755 4.975851 4.737649 3.845886 2.404916 18 C 5.262222 5.745077 5.127857 4.377378 2.807529 19 C 5.081483 5.565773 4.436182 3.846979 2.400049 20 C 4.552987 4.669433 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845708 5.532495 3.580596 2.571670 3.621119 23 C 8.841171 7.195533 5.650443 4.743410 5.855085 24 C 9.039275 7.619401 5.695115 4.798117 5.768092 25 C 10.400925 9.043799 7.012344 6.164793 7.039773 26 C 11.509361 10.012577 8.131294 7.303400 8.254853 27 C 12.774101 11.334880 9.365849 8.561148 9.447974 28 C 13.040302 11.776569 9.626636 8.842444 9.595781 29 C 12.078866 10.971211 8.707075 7.933528 8.578066 30 C 10.736690 9.601387 7.367124 6.560578 7.248415 31 C 14.413014 13.184205 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382758 4.178594 34 H 4.476451 3.726460 3.814477 2.793124 2.177823 35 H 6.067665 6.713539 6.204265 5.459752 3.890423 36 H 5.968349 5.267082 2.909330 2.193814 2.672327 37 H 9.666936 7.913521 6.563194 5.689703 6.816541 38 H 11.481295 9.846284 8.173444 7.352797 8.398443 39 H 13.641708 12.119766 10.246318 9.451099 10.383321 40 H 12.469275 11.511954 9.159481 8.424861 8.945178 41 H 10.031171 9.057569 6.731245 5.943812 6.505308 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773776 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401944 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496929 5.669807 6.089220 5.470136 4.288867 23 C 6.443186 7.632935 8.229558 7.774556 6.664529 24 C 6.548689 7.633808 7.999288 7.380096 6.304282 25 C 7.851818 8.847345 9.090757 8.413259 7.412849 26 C 8.979893 10.010920 10.346687 9.736202 8.728450 27 C 10.203095 11.171018 11.414676 10.762283 9.809437 28 C 10.436160 11.302924 11.375514 10.633685 9.759844 29 C 9.488984 10.292194 10.250918 9.440887 8.607177 30 C 8.163733 9.024866 9.053248 8.259848 7.358778 31 C 11.795118 12.613643 12.624017 11.864159 11.041691 32 H 5.005560 5.248924 5.513554 5.407297 5.112089 33 H 4.298766 5.443527 6.359314 6.229807 5.252066 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950016 4.870998 4.861633 3.898283 2.685516 37 H 7.298821 8.492478 9.167834 8.784353 7.692201 38 H 9.029267 10.128548 10.602663 10.077380 9.028750 39 H 11.088505 12.080335 12.383947 11.772513 10.809194 40 H 9.900619 10.606014 10.423811 9.553126 8.808436 41 H 7.490995 8.284613 8.200119 7.335874 6.471763 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033163 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422799 28 C 7.421198 6.335052 5.220267 4.269945 2.798288 29 C 6.471809 5.546465 4.968247 3.758878 2.422719 30 C 5.106323 4.161619 3.791415 2.479558 1.402105 31 C 8.800373 7.748970 6.625307 5.700066 4.228427 32 H 6.612668 7.826215 9.879506 10.032861 11.374716 33 H 4.664094 5.294522 6.644909 7.241357 8.686908 34 H 3.877925 4.602574 6.254224 6.589411 7.958678 35 H 6.017405 7.071569 9.156893 8.892205 9.919480 36 H 1.084896 2.090239 4.468540 3.875942 4.928141 37 H 4.850540 3.496397 1.081311 2.233823 2.940847 38 H 6.219156 4.854652 2.718947 2.747663 2.166344 39 H 8.166651 6.883729 5.063787 4.656661 3.406818 40 H 6.950090 6.186247 5.913349 4.627141 3.406991 41 H 4.470009 3.766173 4.061773 2.666666 2.147617 42 H 2.704528 3.907152 6.125398 5.930434 7.121788 43 H 2.774476 3.498905 5.240927 5.406962 6.719449 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514787 13.762918 13.980269 12.975087 11.647430 33 H 9.542536 10.893604 11.451543 10.755931 9.386301 34 H 8.972975 10.252518 10.626294 9.791805 8.445594 35 H 11.171550 12.191681 12.097092 10.955543 9.814603 36 H 6.257559 7.326547 7.312979 6.216651 4.919291 37 H 2.892373 4.226071 5.273721 5.306899 4.315686 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324871 9.473236 9.583812 8.563331 7.278398 43 H 7.728800 8.978051 9.337703 8.526193 7.202043 31 32 33 34 35 31 C 0.000000 32 H 15.338840 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012837 5.207628 3.827112 0.000000 35 H 13.300733 6.174461 7.348736 4.269267 0.000000 36 H 8.629066 6.802466 5.446030 4.514027 5.833238 37 H 6.606352 10.720662 7.257672 7.001214 10.079049 38 H 4.580096 12.516876 9.272443 8.892834 11.458178 39 H 2.671814 14.649757 11.612902 11.070299 13.162542 40 H 2.675402 13.315034 11.383876 10.304225 11.068645 41 H 4.599145 10.896234 8.953747 7.886478 8.948053 42 H 10.905727 4.580045 3.836975 4.518338 6.150423 43 H 10.711544 5.130924 2.772921 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615610 2.223459 0.000000 39 H 8.329297 4.671249 2.453895 0.000000 40 H 6.537286 6.331612 4.959600 4.303347 0.000000 41 H 4.105418 4.795787 4.299968 4.959029 2.482000 42 H 2.687249 7.101652 8.496539 10.406158 8.900073 43 H 3.322579 6.073738 7.688816 9.800097 9.057574 41 42 43 41 H 0.000000 42 H 6.537922 0.000000 43 H 6.687881 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350973540 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000042 -0.000024 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1957 1840. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000039 -0.000000043 2 9 -0.000000755 -0.000000162 0.000000374 3 9 -0.000000590 0.000000109 -0.000000092 4 8 -0.000000154 0.000000035 -0.000000093 5 1 0.000000007 0.000000004 0.000000027 6 7 -0.000000578 0.000000412 -0.000000431 7 7 -0.000000738 0.000000373 -0.000000433 8 7 -0.000000436 0.000000323 -0.000000311 9 7 0.000000266 -0.000000089 0.000000003 10 7 0.000001123 -0.000000417 0.000000378 11 6 -0.000000751 0.000000493 -0.000000463 12 6 -0.000000429 0.000000380 -0.000000470 13 6 -0.000000288 0.000000268 -0.000000308 14 6 -0.000000182 0.000000188 -0.000000110 15 6 -0.000000458 0.000000068 0.000000065 16 6 -0.000000541 -0.000000018 0.000000103 17 6 -0.000000756 -0.000000189 0.000000219 18 6 -0.000000870 -0.000000108 0.000000280 19 6 -0.000000770 -0.000000002 0.000000225 20 6 -0.000000688 0.000000046 0.000000056 21 6 -0.000000101 0.000000008 -0.000000072 22 6 0.000000151 0.000000065 -0.000000018 23 6 0.000000591 -0.000000083 0.000000023 24 6 0.000000460 -0.000000114 0.000000080 25 6 0.000000645 -0.000000174 0.000000137 26 6 0.000000896 -0.000000225 0.000000120 27 6 0.000001031 -0.000000266 0.000000233 28 6 0.000000892 -0.000000308 0.000000251 29 6 0.000000612 -0.000000257 0.000000229 30 6 0.000000507 -0.000000207 0.000000185 31 6 0.000001033 -0.000000385 0.000000261 32 1 -0.000000964 0.000000478 -0.000000457 33 1 -0.000000216 0.000000379 -0.000000421 34 1 -0.000000398 -0.000000025 0.000000121 35 1 -0.000001050 -0.000000182 0.000000402 36 1 -0.000000182 0.000000048 -0.000000051 37 1 0.000000777 -0.000000131 0.000000033 38 1 0.000001000 -0.000000194 0.000000101 39 1 0.000001223 -0.000000304 0.000000194 40 1 0.000000533 -0.000000299 0.000000272 41 1 0.000000299 -0.000000175 0.000000168 42 1 -0.000000384 0.000000315 -0.000000344 43 1 -0.000000142 0.000000359 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001223 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000022 Search for a local minimum. Step number 77 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 77 DE= 7.73D-12 DEPred=-4.66D-12 R=-1.66D+00 Trust test=-1.66D+00 RLast= 9.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00356 0.00467 0.00487 0.00876 Eigenvalues --- 0.01236 0.01512 0.01534 0.01709 0.01787 Eigenvalues --- 0.01820 0.01877 0.01956 0.02020 0.02059 Eigenvalues --- 0.02064 0.02080 0.02127 0.02133 0.02166 Eigenvalues --- 0.02170 0.02179 0.02201 0.02208 0.02284 Eigenvalues --- 0.02293 0.02335 0.02426 0.02484 0.02505 Eigenvalues --- 0.02566 0.03791 0.04649 0.04928 0.05153 Eigenvalues --- 0.05511 0.06143 0.06403 0.07269 0.07419 Eigenvalues --- 0.07856 0.08211 0.09475 0.12606 0.12904 Eigenvalues --- 0.15534 0.15568 0.15804 0.15928 0.15971 Eigenvalues --- 0.15992 0.16003 0.16007 0.16022 0.16111 Eigenvalues --- 0.16219 0.16664 0.19061 0.20533 0.22038 Eigenvalues --- 0.22640 0.22928 0.23216 0.23341 0.23676 Eigenvalues --- 0.23878 0.24388 0.24592 0.24777 0.24905 Eigenvalues --- 0.25071 0.25163 0.25454 0.25830 0.26022 Eigenvalues --- 0.27092 0.28369 0.31889 0.33388 0.34043 Eigenvalues --- 0.34379 0.34619 0.34962 0.35210 0.35319 Eigenvalues --- 0.35358 0.35384 0.35457 0.35544 0.35682 Eigenvalues --- 0.35863 0.35933 0.36343 0.36587 0.39540 Eigenvalues --- 0.40168 0.40650 0.41088 0.41748 0.42383 Eigenvalues --- 0.43198 0.43717 0.44566 0.45355 0.45590 Eigenvalues --- 0.46203 0.46501 0.46653 0.46958 0.48948 Eigenvalues --- 0.49325 0.50704 0.51492 0.52072 0.52144 Eigenvalues --- 0.53217 0.53882 0.54481 0.55804 0.56563 Eigenvalues --- 0.59911 0.65735 1.26329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.02564923D-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= 8.28609267D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 -0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00001 -0.00001 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13387 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00001 0.00001 0.00676 D79 -3.06310 0.00000 0.00000 0.00008 0.00008 -3.06302 D80 0.07789 0.00000 0.00000 0.00008 0.00008 0.07796 D81 0.09098 0.00000 0.00000 0.00008 0.00008 0.09106 D82 -3.05122 0.00000 0.00000 0.00008 0.00008 -3.05114 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13939 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00001 -0.00001 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.148076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184788 5.343186 7.723522 2 9 0 -0.332770 7.422858 1.451158 3 9 0 2.956467 10.172030 4.812078 4 8 0 2.719882 5.928275 5.038331 5 1 0 1.770015 5.751504 5.008538 6 7 0 5.165561 6.084189 1.616191 7 7 0 4.921307 8.146233 2.518981 8 7 0 4.750160 7.190516 3.460051 9 7 0 1.883255 7.714276 8.752760 10 7 0 -0.100700 9.169683 15.948715 11 6 0 5.167462 7.431741 1.436026 12 6 0 4.895164 5.971167 2.902127 13 6 0 4.418458 7.541073 4.817354 14 6 0 2.919763 7.320820 5.137692 15 6 0 2.017161 8.107180 4.122113 16 6 0 1.204390 7.406627 3.225041 17 6 0 0.443669 8.112391 2.303400 18 6 0 0.410602 9.510713 2.296932 19 6 0 1.250641 10.169621 3.163456 20 6 0 2.056189 9.500041 4.038300 21 6 0 2.568442 7.838158 6.474820 22 6 0 2.205169 7.114602 7.599463 23 6 0 1.744215 5.491290 9.353239 24 6 0 1.633761 6.831454 9.734282 25 6 0 1.264325 7.310651 11.076050 26 6 0 1.086639 6.428561 12.150760 27 6 0 0.735386 6.902414 13.404894 28 6 0 0.556610 8.278246 13.604549 29 6 0 0.734850 9.169360 12.537016 30 6 0 1.085644 8.685210 11.287138 31 6 0 0.194130 8.770666 14.897388 32 1 0 5.361699 7.901439 0.481399 33 1 0 4.794999 5.055288 3.466190 34 1 0 1.195814 6.324234 3.179030 35 1 0 -0.316366 10.018575 1.665160 36 1 0 2.580952 8.914992 6.606243 37 1 0 1.577266 4.609407 9.956267 38 1 0 1.227828 5.360885 12.019516 39 1 0 0.600469 6.214926 14.232803 40 1 0 0.596707 10.233716 12.693938 41 1 0 1.225547 9.366183 10.455128 42 1 0 4.677849 8.588578 4.957670 43 1 0 5.001603 6.923037 5.505287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071470 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941688 4.256362 0.000000 5 H 2.776671 4.457587 4.581192 0.966635 0.000000 6 N 6.836196 5.661352 5.639524 4.209120 4.811281 7 N 6.514050 5.410068 3.636309 4.014066 4.675816 8 N 5.307631 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636039 4.766688 4.205559 4.229007 10 N 9.355176 14.604260 11.592051 11.725991 11.613398 11 C 7.265742 5.500260 4.878053 4.607348 5.208520 12 C 5.566539 5.616406 5.005368 3.049108 3.775153 13 C 4.273851 5.824038 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542897 3.622772 2.371065 2.465948 2.529040 16 C 5.045325 2.347293 3.638119 2.787519 2.498044 17 C 6.330697 1.343365 4.104842 4.175088 3.827631 18 C 7.068514 2.372146 3.639330 5.067732 4.830369 19 C 6.705319 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816072 2.891752 2.394595 2.672377 22 C 1.775872 6.658664 4.204976 2.869093 2.959779 23 C 1.694703 8.395696 6.633327 4.445370 4.352564 24 C 2.561587 8.533883 6.094021 4.903809 4.849487 25 C 3.994697 9.757143 7.091416 6.362676 6.285011 26 C 4.688753 10.839042 8.447844 7.314671 7.206715 27 C 6.067120 12.012645 9.458334 8.653701 8.537790 28 C 6.771412 12.215876 9.308775 9.142330 9.041471 29 C 6.317566 11.273257 8.100345 8.406857 8.332544 30 C 5.007654 10.017582 6.901957 7.022749 6.963894 31 C 8.196017 13.523880 10.550252 10.566911 10.458878 32 H 8.311785 5.796245 5.449358 5.624785 6.165825 33 H 5.002096 5.996646 5.601130 2.745878 3.466134 34 H 4.753203 2.555207 4.535667 2.436508 2.001206 35 H 8.051011 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159729 7.701146 5.218341 5.081492 38 H 4.401323 10.880138 8.836428 7.161361 7.042753 39 H 6.755793 12.872470 10.486156 9.439936 9.309655 40 H 7.151525 11.626046 8.227757 9.036205 8.973977 41 H 4.956441 9.342181 5.957305 6.587407 6.559550 42 H 4.939419 6.225820 2.343432 3.304142 4.062891 43 H 3.918028 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022551 6.948118 6.042039 0.000000 10 N 15.578029 14.374483 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807345 14.331874 13 C 3.595569 2.429320 1.440551 4.684514 12.123627 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649215 12.061623 16 C 4.475278 3.854998 3.560115 5.577740 12.911371 17 C 5.184797 4.482952 4.553412 6.620057 13.697037 18 C 5.900348 4.717793 5.056473 6.861021 13.665610 19 C 5.866122 4.240664 4.605395 6.137527 12.895303 20 C 5.215635 3.514261 3.595241 5.044303 12.108645 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754643 5.852602 4.859780 1.339154 8.902269 23 C 8.480510 7.990602 6.830281 2.306854 7.773968 24 C 8.884560 8.037237 7.014759 1.343506 6.862568 25 C 10.305958 9.343186 8.376688 2.437962 5.390933 26 C 11.301917 10.508389 9.462049 3.719417 4.831976 27 C 12.620200 11.729114 10.728528 4.859946 3.508643 28 C 13.029852 11.914606 11.030859 5.061413 2.592649 29 C 12.182524 10.905697 10.120762 4.213869 3.512525 30 C 10.813798 9.585582 8.770751 2.828774 4.834504 31 C 14.433380 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098955 3.122781 8.974966 16.452480 33 H 2.149057 3.235289 2.135708 6.595172 14.025318 34 H 4.273052 4.199362 3.669168 5.785436 13.146953 35 H 6.747838 5.627423 6.073651 7.770598 14.310383 36 H 6.292398 4.772208 4.192589 2.556567 9.723060 37 H 9.198245 8.888474 7.676601 3.343991 7.714993 38 H 11.147110 10.566934 9.434978 4.079182 5.631210 39 H 13.417751 12.633812 11.585503 5.824471 3.488062 40 H 12.681067 11.251200 10.572459 4.851357 3.494584 41 H 10.218708 8.839080 8.129423 2.461591 5.654825 42 H 4.204201 2.490411 2.050041 4.793420 11.998970 43 H 3.981910 3.228107 2.077921 4.571240 11.838332 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975854 4.737649 3.845886 2.404916 18 C 5.262224 5.745080 5.127857 4.377378 2.807529 19 C 5.081485 5.565776 4.436182 3.846979 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532493 3.580594 2.571670 3.621121 23 C 8.841167 7.195528 5.650437 4.743410 5.855089 24 C 9.039272 7.619396 5.695110 4.798117 5.768095 25 C 10.400922 9.043795 7.012340 6.164793 7.039776 26 C 11.509344 10.012557 8.131269 7.303396 8.254865 27 C 12.774086 11.334862 9.365829 8.561145 9.447986 28 C 13.040302 11.776566 9.626634 8.842445 9.595784 29 C 12.078880 10.971223 8.707092 7.933533 8.578061 30 C 10.736704 9.601400 7.367143 6.560582 7.248408 31 C 14.413015 13.184203 10.998360 10.236347 10.948525 32 H 1.081507 3.131059 4.451974 5.289729 4.948037 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067667 6.713542 6.204265 5.459752 3.890423 36 H 5.968351 5.267083 2.909331 2.193814 2.672325 37 H 9.666932 7.913516 6.563190 5.689704 6.816545 38 H 11.481263 9.846247 8.173400 7.352788 8.398461 39 H 13.641684 12.119738 10.246286 9.451094 10.383337 40 H 12.469300 11.511978 9.159513 8.424868 8.945167 41 H 10.031198 9.057596 6.731285 5.943820 6.505291 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990837 4.258808 2.993474 22 C 4.496932 5.669810 6.089224 5.470138 4.288868 23 C 6.443193 7.632944 8.229566 7.774562 6.664532 24 C 6.548695 7.633815 7.999295 7.380101 6.304286 25 C 7.851824 8.847353 9.090765 8.413265 7.412853 26 C 8.979918 10.010954 10.346720 9.736224 8.728460 27 C 10.203117 11.171049 11.414707 10.762304 9.809448 28 C 10.436164 11.302931 11.375522 10.633692 9.759849 29 C 9.488971 10.292175 10.250901 9.440878 8.607175 30 C 8.163717 9.024844 9.053228 8.259837 7.358774 31 C 11.795122 12.613649 12.624025 11.864166 11.041696 32 H 5.005560 5.248925 5.513555 5.407299 5.112091 33 H 4.298770 5.443532 6.359317 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298828 8.492487 9.167842 8.784358 7.692204 38 H 9.029308 10.128604 10.602715 10.077413 9.028765 39 H 11.088539 12.080382 12.383992 11.772543 10.809209 40 H 9.900591 10.605976 10.423775 9.553105 8.808429 41 H 7.490958 8.284564 8.200072 7.335844 6.471751 42 H 4.057577 5.019979 5.112656 4.179073 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033158 4.736673 3.022748 2.510185 1.401663 27 C 7.229222 5.992355 4.407370 3.779617 2.422798 28 C 7.421199 6.335052 5.220265 4.269945 2.798287 29 C 6.471814 5.546467 4.968244 3.758878 2.422719 30 C 5.106329 4.161622 3.791412 2.479557 1.402105 31 C 8.800374 7.748970 6.625304 5.700065 4.228426 32 H 6.612668 7.826214 9.879502 10.032858 11.374714 33 H 4.664094 5.294519 6.644903 7.241352 8.686903 34 H 3.877926 4.602576 6.254231 6.589416 7.958683 35 H 6.017405 7.071573 9.156902 8.892214 9.919490 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233822 2.940844 38 H 6.219146 4.854646 2.718950 2.747662 2.166344 39 H 8.166646 6.883726 5.063788 4.656661 3.406818 40 H 6.950098 6.186251 5.913345 4.627141 3.406991 41 H 4.470020 3.766178 4.061769 2.666666 2.147617 42 H 2.704528 3.907150 6.125393 5.930429 7.121785 43 H 2.774475 3.498901 5.240917 5.406954 6.719441 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514771 13.762905 13.980270 12.975101 11.647443 33 H 9.542513 10.893584 11.451538 10.755941 9.386313 34 H 8.973001 10.252541 10.626298 9.791789 8.445576 35 H 11.171590 12.191719 12.097101 10.955522 9.814578 36 H 6.257553 7.326543 7.312981 6.216660 4.919300 37 H 2.892375 4.226071 5.273716 5.306892 4.315679 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148699 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324843 9.473213 9.583811 8.563354 7.278423 43 H 7.728762 8.978019 9.337698 8.526216 7.202068 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870288 4.163016 0.000000 34 H 12.012840 5.207628 3.827117 0.000000 35 H 13.300742 6.174462 7.348740 4.269267 0.000000 36 H 8.629069 6.802468 5.446031 4.514025 5.833236 37 H 6.606347 10.720659 7.257666 7.001220 10.079057 38 H 4.580096 12.516846 9.272404 8.892877 11.458241 39 H 2.671814 14.649736 11.612872 11.070334 13.162598 40 H 2.675402 13.315058 11.383897 10.304196 11.068601 41 H 4.599145 10.896261 8.953773 7.886440 8.947997 42 H 10.905727 4.580045 3.836974 4.518339 6.150423 43 H 10.711540 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615598 2.223471 0.000000 39 H 8.329290 4.671251 2.453896 0.000000 40 H 6.537299 6.331603 4.959601 4.303347 0.000000 41 H 4.105436 4.795778 4.299968 4.959029 2.482000 42 H 2.687251 7.101647 8.496488 10.406121 8.900115 43 H 3.322580 6.073730 7.688750 9.800048 9.057616 41 42 43 41 H 0.000000 42 H 6.537974 0.000000 43 H 6.687935 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349601120 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000067 0.000039 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2847 1262. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2936 852. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000382 -0.000000015 -0.000000088 2 9 -0.000000779 -0.000000180 0.000000360 3 9 -0.000000628 0.000000116 -0.000000071 4 8 -0.000000096 0.000000117 -0.000000141 5 1 -0.000000060 -0.000000016 0.000000038 6 7 -0.000000622 0.000000429 -0.000000452 7 7 -0.000000682 0.000000424 -0.000000361 8 7 -0.000000475 0.000000367 -0.000000423 9 7 0.000000243 -0.000000056 0.000000011 10 7 0.000001125 -0.000000423 0.000000360 11 6 -0.000000779 0.000000406 -0.000000413 12 6 -0.000000364 0.000000369 -0.000000427 13 6 -0.000000293 0.000000317 -0.000000353 14 6 -0.000000188 0.000000050 -0.000000093 15 6 -0.000000502 0.000000102 0.000000000 16 6 -0.000000490 -0.000000065 0.000000177 17 6 -0.000000718 -0.000000137 0.000000251 18 6 -0.000000899 -0.000000083 0.000000301 19 6 -0.000000816 -0.000000033 0.000000190 20 6 -0.000000592 0.000000030 0.000000046 21 6 -0.000000114 0.000000131 -0.000000031 22 6 0.000000139 -0.000000025 -0.000000010 23 6 0.000000582 -0.000000101 0.000000046 24 6 0.000000535 -0.000000111 0.000000062 25 6 0.000000617 -0.000000181 0.000000115 26 6 0.000000884 -0.000000224 0.000000181 27 6 0.000000998 -0.000000272 0.000000182 28 6 0.000000875 -0.000000278 0.000000276 29 6 0.000000654 -0.000000292 0.000000253 30 6 0.000000496 -0.000000154 0.000000204 31 6 0.000001055 -0.000000393 0.000000239 32 1 -0.000000970 0.000000480 -0.000000447 33 1 -0.000000208 0.000000360 -0.000000442 34 1 -0.000000392 -0.000000045 0.000000113 35 1 -0.000001030 -0.000000179 0.000000397 36 1 -0.000000190 0.000000028 -0.000000033 37 1 0.000000773 -0.000000128 0.000000036 38 1 0.000000984 -0.000000207 0.000000091 39 1 0.000001215 -0.000000313 0.000000188 40 1 0.000000546 -0.000000290 0.000000268 41 1 0.000000324 -0.000000175 0.000000173 42 1 -0.000000402 0.000000303 -0.000000344 43 1 -0.000000137 0.000000345 -0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001215 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000016 Search for a local minimum. Step number 78 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 78 DE= -5.37D-11 DEPred=-1.15D-11 R= 4.67D+00 Trust test= 4.67D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00085 0.00346 0.00464 0.00482 0.00882 Eigenvalues --- 0.01240 0.01512 0.01534 0.01709 0.01787 Eigenvalues --- 0.01822 0.01873 0.01966 0.02021 0.02061 Eigenvalues --- 0.02064 0.02077 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02268 Eigenvalues --- 0.02290 0.02335 0.02427 0.02484 0.02505 Eigenvalues --- 0.02567 0.03786 0.04649 0.04928 0.05133 Eigenvalues --- 0.05510 0.06147 0.06405 0.07265 0.07415 Eigenvalues --- 0.07845 0.08212 0.09483 0.12609 0.12870 Eigenvalues --- 0.15507 0.15569 0.15819 0.15925 0.15973 Eigenvalues --- 0.15992 0.16004 0.16007 0.16025 0.16113 Eigenvalues --- 0.16217 0.16626 0.19065 0.20573 0.22040 Eigenvalues --- 0.22635 0.22935 0.23216 0.23332 0.23678 Eigenvalues --- 0.23878 0.24389 0.24589 0.24785 0.24906 Eigenvalues --- 0.25071 0.25158 0.25460 0.25828 0.26004 Eigenvalues --- 0.27122 0.28389 0.31889 0.33397 0.34082 Eigenvalues --- 0.34388 0.34618 0.34961 0.35212 0.35316 Eigenvalues --- 0.35358 0.35384 0.35457 0.35544 0.35685 Eigenvalues --- 0.35863 0.35932 0.36389 0.36568 0.39578 Eigenvalues --- 0.40209 0.40630 0.41101 0.41755 0.42383 Eigenvalues --- 0.43175 0.43720 0.44583 0.45352 0.45573 Eigenvalues --- 0.46198 0.46489 0.46657 0.46934 0.48948 Eigenvalues --- 0.49379 0.50662 0.51531 0.52096 0.52147 Eigenvalues --- 0.53184 0.53883 0.54486 0.55824 0.56575 Eigenvalues --- 0.59925 0.65814 1.26325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.72186063D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.52510285D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10805 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06302 -0.00000 0.00000 -0.00004 -0.00004 -3.06307 D80 0.07796 -0.00000 0.00000 -0.00004 -0.00004 0.07792 D81 0.09106 -0.00000 0.00000 -0.00005 -0.00005 0.09101 D82 -3.05114 -0.00000 0.00000 -0.00005 -0.00005 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 -0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.863779D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184801 5.343186 7.723525 2 9 0 -0.332773 7.422835 1.451164 3 9 0 2.956453 10.172031 4.812075 4 8 0 2.719894 5.928275 5.038333 5 1 0 1.770028 5.751498 5.008542 6 7 0 5.165565 6.084201 1.616189 7 7 0 4.921301 8.146244 2.518978 8 7 0 4.750161 7.190527 3.460049 9 7 0 1.883257 7.714276 8.752761 10 7 0 -0.100701 9.169687 15.948713 11 6 0 5.167458 7.431753 1.436023 12 6 0 4.895172 5.971178 2.902125 13 6 0 4.418460 7.541083 4.817352 14 6 0 2.919767 7.320821 5.137693 15 6 0 2.017158 8.107175 4.122114 16 6 0 1.204390 7.406616 3.225045 17 6 0 0.443663 8.112374 2.303404 18 6 0 0.410588 9.510696 2.296935 19 6 0 1.250625 10.169610 3.163456 20 6 0 2.056178 9.500036 4.038299 21 6 0 2.568445 7.838159 6.474820 22 6 0 2.205175 7.114602 7.599464 23 6 0 1.744225 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086590 6.428557 12.150748 27 6 0 0.735337 6.902411 13.404882 28 6 0 0.556610 8.278247 13.604548 29 6 0 0.734898 9.169365 12.537026 30 6 0 1.085692 8.685215 11.287148 31 6 0 0.194129 8.770669 14.897387 32 1 0 5.361691 7.901452 0.481395 33 1 0 4.795013 5.055299 3.466189 34 1 0 1.195820 6.324222 3.179035 35 1 0 -0.316384 10.018552 1.665163 36 1 0 2.580949 8.914993 6.606243 37 1 0 1.577283 4.609405 9.956270 38 1 0 1.227737 5.360877 12.019496 39 1 0 0.600380 6.214920 14.232782 40 1 0 0.596792 10.233725 12.693956 41 1 0 1.225632 9.366190 10.455147 42 1 0 4.677845 8.588590 4.957667 43 1 0 5.001610 6.923052 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071465 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836198 5.661351 5.639523 4.209120 4.811280 7 N 6.514052 5.410069 3.636308 4.014067 4.675817 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636035 4.766688 4.205559 4.229006 10 N 9.355177 14.604255 11.592049 11.725992 11.613397 11 C 7.265744 5.500259 4.878052 4.607348 5.208520 12 C 5.566541 5.616405 5.005368 3.049108 3.775152 13 C 4.273853 5.824038 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045321 2.347293 3.638119 2.787518 2.498044 17 C 6.330693 1.343365 4.104842 4.175087 3.827630 18 C 7.068511 2.372146 3.639330 5.067731 4.830369 19 C 6.705317 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959777 23 C 1.694703 8.395690 6.633327 4.445370 4.352561 24 C 2.561587 8.533877 6.094022 4.903810 4.849484 25 C 3.994698 9.757137 7.091415 6.362677 6.285009 26 C 4.688753 10.839017 8.447847 7.314671 7.206706 27 C 6.067120 12.012622 9.458336 8.653701 8.537782 28 C 6.771413 12.215870 9.308773 9.142331 9.041470 29 C 6.317567 11.273270 8.100340 8.406858 8.332550 30 C 5.007655 10.017596 6.901952 7.022750 6.963901 31 C 8.196017 13.523874 10.550249 10.566911 10.458877 32 H 8.311786 5.796245 5.449357 5.624785 6.165825 33 H 5.002099 5.996644 5.601130 2.745878 3.466133 34 H 4.753199 2.555208 4.535667 2.436507 2.001205 35 H 8.051007 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159723 7.701146 5.218341 5.081490 38 H 4.401324 10.880097 8.836435 7.161362 7.042737 39 H 6.755793 12.872435 10.486159 9.439936 9.309643 40 H 7.151526 11.626073 8.227749 9.036206 8.973987 41 H 4.956443 9.342214 5.957297 6.587408 6.559564 42 H 4.939422 6.225820 2.343432 3.304142 4.062891 43 H 3.918033 6.718728 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503837 3.317472 2.957682 4.649213 12.061621 16 C 4.475277 3.854998 3.560115 5.577737 12.911367 17 C 5.184795 4.482952 4.553411 6.620054 13.697033 18 C 5.900346 4.717793 5.056472 6.861018 13.665605 19 C 5.866119 4.240664 4.605394 6.137525 12.895298 20 C 5.215633 3.514260 3.595240 5.044302 12.108642 21 C 5.781669 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990604 6.830284 2.306854 7.773970 24 C 8.884562 8.037239 7.014761 1.343506 6.862568 25 C 10.305960 9.343188 8.376690 2.437962 5.390933 26 C 11.301927 10.508400 9.462062 3.719418 4.831975 27 C 12.620209 11.729124 10.728539 4.859947 3.508643 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182517 10.905688 10.120754 4.213867 3.512525 30 C 10.813792 9.585573 8.770742 2.828772 4.834504 31 C 14.433381 13.265032 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273051 4.199363 3.669168 5.785433 13.146950 35 H 6.747835 5.627423 6.073650 7.770595 14.310377 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676603 3.343991 7.714996 38 H 11.147129 10.566955 9.435000 4.079185 5.631210 39 H 13.417765 12.633827 11.585520 5.824472 3.488062 40 H 12.681055 11.251184 10.572444 4.851354 3.494584 41 H 10.218694 8.839062 8.129404 2.461587 5.654824 42 H 4.204201 2.490410 2.050041 4.793421 11.998970 43 H 3.981911 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850755 4.975853 4.737649 3.845886 2.404916 18 C 5.262222 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565774 4.436181 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580595 2.571670 3.621120 23 C 8.841169 7.195531 5.650440 4.743410 5.855087 24 C 9.039274 7.619399 5.695113 4.798117 5.768093 25 C 10.400924 9.043797 7.012343 6.164793 7.039774 26 C 11.509354 10.012569 8.131284 7.303398 8.254858 27 C 12.774095 11.334873 9.365841 8.561147 9.447979 28 C 13.040302 11.776568 9.626636 8.842445 9.595782 29 C 12.078872 10.971217 8.707083 7.933530 8.578064 30 C 10.736696 9.601393 7.367132 6.560580 7.248412 31 C 14.413015 13.184205 10.998361 10.236346 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726462 3.814478 2.793124 2.177823 35 H 6.067665 6.713540 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672326 37 H 9.666934 7.913519 6.563193 5.689704 6.816543 38 H 11.481281 9.846268 8.173425 7.352793 8.398451 39 H 13.641698 12.119754 10.246305 9.451097 10.383328 40 H 12.469286 11.511965 9.159495 8.424864 8.945173 41 H 10.031183 9.057581 6.731262 5.943816 6.505301 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401944 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089221 5.470137 4.288867 23 C 6.443189 7.632939 8.229561 7.774559 6.664531 24 C 6.548691 7.633811 7.999291 7.380098 6.304284 25 C 7.851819 8.847347 9.090760 8.413261 7.412851 26 C 8.979903 10.010934 10.346700 9.736211 8.728454 27 C 10.203104 11.171030 11.414689 10.762292 9.809442 28 C 10.436161 11.302926 11.375517 10.633688 9.759846 29 C 9.488978 10.292185 10.250910 9.440883 8.607176 30 C 8.163726 9.024856 9.053239 8.259843 7.358776 31 C 11.795119 12.613644 12.624020 11.864162 11.041693 32 H 5.005560 5.248924 5.513554 5.407297 5.112089 33 H 4.298769 5.443530 6.359315 6.229808 5.252067 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898283 2.685516 37 H 7.298823 8.492482 9.167837 8.784355 7.692203 38 H 9.029283 10.128571 10.602685 10.077394 9.028757 39 H 11.088518 12.080354 12.383966 11.772526 10.809200 40 H 9.900606 10.605996 10.423795 9.553117 8.808434 41 H 7.490978 8.284591 8.200098 7.335861 6.471758 42 H 4.057577 5.019979 5.112656 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664094 5.294521 6.644906 7.241355 8.686906 34 H 3.877925 4.602574 6.254226 6.589412 7.958679 35 H 6.017405 7.071570 9.156897 8.892209 9.919484 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907151 6.125396 5.930432 7.121787 43 H 2.774476 3.498904 5.240923 5.406959 6.719446 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514780 13.762912 13.980270 12.975094 11.647436 33 H 9.542526 10.893595 11.451541 10.755936 9.386307 34 H 8.972985 10.252527 10.626294 9.791797 8.445585 35 H 11.171567 12.191697 12.097095 10.955534 9.814592 36 H 6.257557 7.326545 7.312980 6.216655 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324859 9.473227 9.583812 8.563342 7.278409 43 H 7.728784 8.978038 9.337701 8.526204 7.202054 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012837 5.207628 3.827115 0.000000 35 H 13.300736 6.174461 7.348738 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514026 5.833237 37 H 6.606350 10.720661 7.257669 7.001216 10.079052 38 H 4.580096 12.516863 9.272427 8.892851 11.458205 39 H 2.671814 14.649748 11.612889 11.070313 13.162565 40 H 2.675402 13.315044 11.383885 10.304211 11.068625 41 H 4.599145 10.896246 8.953759 7.886461 8.948028 42 H 10.905728 4.580045 3.836975 4.518339 6.150423 43 H 10.711543 5.130924 2.772921 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223464 0.000000 39 H 8.329294 4.671250 2.453895 0.000000 40 H 6.537292 6.331608 4.959600 4.303347 0.000000 41 H 4.105426 4.795783 4.299968 4.959029 2.482000 42 H 2.687250 7.101650 8.496517 10.406142 8.900092 43 H 3.322580 6.073734 7.688788 9.800076 9.057593 41 42 43 41 H 0.000000 42 H 6.537945 0.000000 43 H 6.687905 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350702845 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000038 -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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 972 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3195 1093. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000371 -0.000000028 -0.000000034 2 9 -0.000000760 -0.000000170 0.000000369 3 9 -0.000000545 0.000000154 -0.000000045 4 8 -0.000000114 0.000000075 -0.000000092 5 1 -0.000000034 -0.000000006 0.000000024 6 7 -0.000000577 0.000000431 -0.000000475 7 7 -0.000000722 0.000000352 -0.000000412 8 7 -0.000000439 0.000000358 -0.000000341 9 7 0.000000264 -0.000000058 0.000000024 10 7 0.000001129 -0.000000420 0.000000366 11 6 -0.000000763 0.000000477 -0.000000453 12 6 -0.000000425 0.000000392 -0.000000431 13 6 -0.000000304 0.000000267 -0.000000313 14 6 -0.000000212 0.000000181 -0.000000138 15 6 -0.000000464 -0.000000011 0.000000041 16 6 -0.000000524 -0.000000009 0.000000115 17 6 -0.000000719 -0.000000077 0.000000258 18 6 -0.000000868 -0.000000124 0.000000298 19 6 -0.000000860 -0.000000050 0.000000137 20 6 -0.000000698 0.000000017 0.000000042 21 6 -0.000000081 0.000000008 -0.000000088 22 6 0.000000152 0.000000022 -0.000000001 23 6 0.000000591 -0.000000102 0.000000020 24 6 0.000000462 -0.000000119 0.000000073 25 6 0.000000646 -0.000000179 0.000000139 26 6 0.000000892 -0.000000232 0.000000122 27 6 0.000001029 -0.000000272 0.000000215 28 6 0.000000892 -0.000000311 0.000000258 29 6 0.000000617 -0.000000253 0.000000241 30 6 0.000000517 -0.000000209 0.000000160 31 6 0.000001021 -0.000000372 0.000000298 32 1 -0.000000964 0.000000476 -0.000000459 33 1 -0.000000216 0.000000361 -0.000000418 34 1 -0.000000401 -0.000000023 0.000000121 35 1 -0.000001021 -0.000000198 0.000000422 36 1 -0.000000190 0.000000066 -0.000000040 37 1 0.000000778 -0.000000127 0.000000031 38 1 0.000000996 -0.000000194 0.000000095 39 1 0.000001219 -0.000000310 0.000000199 40 1 0.000000535 -0.000000285 0.000000273 41 1 0.000000305 -0.000000171 0.000000161 42 1 -0.000000385 0.000000322 -0.000000344 43 1 -0.000000129 0.000000350 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001219 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000015 Search for a local minimum. Step number 79 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 DE= 4.96D-11 DEPred=-3.86D-12 R=-1.28D+01 Trust test=-1.28D+01 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00351 0.00468 0.00487 0.00877 Eigenvalues --- 0.01237 0.01513 0.01534 0.01710 0.01787 Eigenvalues --- 0.01821 0.01875 0.01960 0.02020 0.02060 Eigenvalues --- 0.02064 0.02079 0.02127 0.02133 0.02166 Eigenvalues --- 0.02170 0.02179 0.02201 0.02208 0.02283 Eigenvalues --- 0.02292 0.02335 0.02428 0.02484 0.02505 Eigenvalues --- 0.02566 0.03791 0.04648 0.04926 0.05148 Eigenvalues --- 0.05510 0.06146 0.06405 0.07269 0.07418 Eigenvalues --- 0.07851 0.08211 0.09479 0.12607 0.12898 Eigenvalues --- 0.15533 0.15563 0.15811 0.15926 0.15973 Eigenvalues --- 0.15992 0.16004 0.16007 0.16023 0.16112 Eigenvalues --- 0.16220 0.16664 0.19066 0.20543 0.22039 Eigenvalues --- 0.22638 0.22931 0.23210 0.23331 0.23676 Eigenvalues --- 0.23881 0.24388 0.24598 0.24782 0.24905 Eigenvalues --- 0.25071 0.25164 0.25464 0.25830 0.26023 Eigenvalues --- 0.27118 0.28383 0.31885 0.33403 0.34052 Eigenvalues --- 0.34379 0.34621 0.34963 0.35211 0.35317 Eigenvalues --- 0.35358 0.35386 0.35457 0.35544 0.35688 Eigenvalues --- 0.35865 0.35933 0.36347 0.36580 0.39580 Eigenvalues --- 0.40212 0.40665 0.41089 0.41757 0.42384 Eigenvalues --- 0.43206 0.43708 0.44579 0.45355 0.45591 Eigenvalues --- 0.46200 0.46488 0.46654 0.46937 0.48958 Eigenvalues --- 0.49342 0.50667 0.51538 0.52101 0.52175 Eigenvalues --- 0.53223 0.53909 0.54482 0.55828 0.56574 Eigenvalues --- 0.59915 0.65766 1.26331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.46054013D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.28308602D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98403 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00004 0.00004 -3.06303 D80 0.07792 0.00000 0.00000 0.00004 0.00004 0.07796 D81 0.09101 0.00000 0.00000 0.00004 0.00004 0.09106 D82 -3.05119 0.00000 0.00000 0.00004 0.00004 -3.05114 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.502487D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184789 5.343186 7.723522 2 9 0 -0.332770 7.422857 1.451157 3 9 0 2.956466 10.172030 4.812078 4 8 0 2.719882 5.928276 5.038331 5 1 0 1.770015 5.751503 5.008538 6 7 0 5.165561 6.084189 1.616191 7 7 0 4.921306 8.146233 2.518981 8 7 0 4.750160 7.190517 3.460051 9 7 0 1.883255 7.714276 8.752760 10 7 0 -0.100700 9.169683 15.948715 11 6 0 5.167461 7.431741 1.436026 12 6 0 4.895164 5.971167 2.902127 13 6 0 4.418458 7.541073 4.817354 14 6 0 2.919763 7.320820 5.137692 15 6 0 2.017160 8.107180 4.122113 16 6 0 1.204390 7.406627 3.225041 17 6 0 0.443669 8.112391 2.303399 18 6 0 0.410602 9.510713 2.296932 19 6 0 1.250641 10.169621 3.163456 20 6 0 2.056188 9.500041 4.038300 21 6 0 2.568442 7.838158 6.474820 22 6 0 2.205169 7.114602 7.599463 23 6 0 1.744216 5.491290 9.353240 24 6 0 1.633761 6.831454 9.734282 25 6 0 1.264325 7.310651 11.076050 26 6 0 1.086638 6.428560 12.150760 27 6 0 0.735385 6.902414 13.404894 28 6 0 0.556610 8.278246 13.604550 29 6 0 0.734851 9.169360 12.537016 30 6 0 1.085646 8.685210 11.287138 31 6 0 0.194130 8.770666 14.897388 32 1 0 5.361699 7.901439 0.481399 33 1 0 4.794999 5.055289 3.466190 34 1 0 1.195814 6.324234 3.179030 35 1 0 -0.316366 10.018574 1.665160 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577267 4.609406 9.956268 38 1 0 1.227826 5.360885 12.019516 39 1 0 0.600466 6.214926 14.232803 40 1 0 0.596709 10.233716 12.693938 41 1 0 1.225550 9.366183 10.455128 42 1 0 4.677849 8.588578 4.957670 43 1 0 5.001603 6.923038 5.505287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071470 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776670 4.457588 4.581192 0.966635 0.000000 6 N 6.836196 5.661352 5.639524 4.209120 4.811281 7 N 6.514050 5.410068 3.636309 4.014066 4.675817 8 N 5.307631 5.470449 3.732926 2.864655 3.653742 9 N 2.602368 7.636039 4.766688 4.205559 4.229007 10 N 9.355176 14.604261 11.592051 11.725991 11.613397 11 C 7.265742 5.500259 4.878053 4.607348 5.208520 12 C 5.566539 5.616406 5.005369 3.049108 3.775153 13 C 4.273851 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542897 3.622771 2.371065 2.465948 2.529040 16 C 5.045325 2.347293 3.638119 2.787519 2.498045 17 C 6.330697 1.343365 4.104842 4.175088 3.827631 18 C 7.068515 2.372146 3.639330 5.067731 4.830369 19 C 6.705319 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816072 2.891752 2.394595 2.672376 22 C 1.775872 6.658664 4.204976 2.869093 2.959778 23 C 1.694703 8.395697 6.633327 4.445370 4.352563 24 C 2.561587 8.533883 6.094022 4.903809 4.849486 25 C 3.994698 9.757144 7.091416 6.362676 6.285010 26 C 4.688753 10.839042 8.447844 7.314671 7.206715 27 C 6.067120 12.012645 9.458334 8.653701 8.537789 28 C 6.771412 12.215876 9.308775 9.142330 9.041470 29 C 6.317566 11.273258 8.100345 8.406857 8.332544 30 C 5.007654 10.017582 6.901957 7.022749 6.963894 31 C 8.196017 13.523880 10.550251 10.566911 10.458877 32 H 8.311785 5.796244 5.449358 5.624785 6.165826 33 H 5.002096 5.996645 5.601130 2.745878 3.466134 34 H 4.753203 2.555207 4.535667 2.436507 2.001207 35 H 8.051012 2.604575 4.542915 6.109635 5.808534 36 H 3.763383 6.106648 2.222653 3.376111 3.635648 37 H 2.427481 9.159730 7.701147 5.218341 5.081492 38 H 4.401324 10.880137 8.836429 7.161362 7.042752 39 H 6.755793 12.872470 10.486156 9.439936 9.309654 40 H 7.151525 11.626047 8.227757 9.036205 8.973976 41 H 4.956442 9.342182 5.957305 6.587407 6.559550 42 H 4.939419 6.225820 2.343432 3.304142 4.062891 43 H 3.918028 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022551 6.948118 6.042039 0.000000 10 N 15.578029 14.374482 13.543066 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807345 14.331874 13 C 3.595569 2.429320 1.440551 4.684514 12.123627 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649215 12.061623 16 C 4.475278 3.854998 3.560115 5.577740 12.911371 17 C 5.184797 4.482952 4.553411 6.620057 13.697038 18 C 5.900348 4.717793 5.056473 6.861021 13.665610 19 C 5.866121 4.240664 4.605395 6.137527 12.895303 20 C 5.215635 3.514261 3.595240 5.044304 12.108645 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754643 5.852602 4.859780 1.339154 8.902269 23 C 8.480510 7.990602 6.830281 2.306854 7.773968 24 C 8.884560 8.037237 7.014759 1.343506 6.862568 25 C 10.305958 9.343186 8.376688 2.437962 5.390933 26 C 11.301917 10.508389 9.462050 3.719417 4.831976 27 C 12.620200 11.729115 10.728528 4.859946 3.508643 28 C 13.029852 11.914606 11.030859 5.061413 2.592649 29 C 12.182523 10.905697 10.120761 4.213869 3.512525 30 C 10.813798 9.585581 8.770750 2.828774 4.834504 31 C 14.433380 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098955 3.122781 8.974966 16.452480 33 H 2.149057 3.235289 2.135708 6.595172 14.025318 34 H 4.273052 4.199362 3.669168 5.785435 13.146953 35 H 6.747837 5.627423 6.073651 7.770599 14.310383 36 H 6.292398 4.772208 4.192589 2.556567 9.723060 37 H 9.198245 8.888474 7.676601 3.343991 7.714993 38 H 11.147111 10.566935 9.434978 4.079182 5.631210 39 H 13.417752 12.633813 11.585504 5.824471 3.488062 40 H 12.681067 11.251199 10.572459 4.851357 3.494584 41 H 10.218707 8.839080 8.129422 2.461591 5.654825 42 H 4.204201 2.490410 2.050041 4.793420 11.998970 43 H 3.981910 3.228107 2.077921 4.571240 11.838332 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348234 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975854 4.737649 3.845886 2.404916 18 C 5.262223 5.745080 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846978 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532493 3.580594 2.571670 3.621121 23 C 8.841167 7.195528 5.650437 4.743410 5.855089 24 C 9.039272 7.619396 5.695110 4.798117 5.768095 25 C 10.400922 9.043795 7.012340 6.164793 7.039777 26 C 11.509344 10.012557 8.131270 7.303396 8.254866 27 C 12.774086 11.334863 9.365829 8.561145 9.447986 28 C 13.040302 11.776566 9.626634 8.842445 9.595784 29 C 12.078879 10.971223 8.707092 7.933533 8.578061 30 C 10.736704 9.601400 7.367143 6.560582 7.248408 31 C 14.413015 13.184203 10.998360 10.236347 10.948525 32 H 1.081507 3.131059 4.451974 5.289729 4.948037 33 H 3.147669 1.080293 2.854217 3.382760 4.178596 34 H 4.476451 3.726463 3.814478 2.793124 2.177823 35 H 6.067666 6.713542 6.204265 5.459752 3.890423 36 H 5.968351 5.267083 2.909331 2.193814 2.672325 37 H 9.666932 7.913516 6.563190 5.689704 6.816545 38 H 11.481264 9.846248 8.173401 7.352788 8.398461 39 H 13.641685 12.119739 10.246287 9.451094 10.383337 40 H 12.469299 11.511977 9.159512 8.424868 8.945168 41 H 10.031198 9.057596 6.731284 5.943820 6.505292 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990837 4.258808 2.993474 22 C 4.496932 5.669810 6.089224 5.470139 4.288868 23 C 6.443194 7.632944 8.229566 7.774562 6.664533 24 C 6.548695 7.633816 7.999295 7.380102 6.304286 25 C 7.851824 8.847353 9.090766 8.413265 7.412853 26 C 8.979918 10.010954 10.346720 9.736224 8.728461 27 C 10.203117 11.171049 11.414707 10.762304 9.809448 28 C 10.436165 11.302931 11.375522 10.633692 9.759849 29 C 9.488971 10.292176 10.250901 9.440879 8.607175 30 C 8.163718 9.024845 9.053228 8.259837 7.358774 31 C 11.795122 12.613649 12.624025 11.864167 11.041696 32 H 5.005560 5.248924 5.513555 5.407299 5.112091 33 H 4.298770 5.443531 6.359317 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298828 8.492487 9.167842 8.784359 7.692205 38 H 9.029307 10.128603 10.602714 10.077413 9.028765 39 H 11.088538 12.080382 12.383992 11.772543 10.809209 40 H 9.900592 10.605977 10.423776 9.553105 8.808430 41 H 7.490959 8.284565 8.200073 7.335845 6.471751 42 H 4.057577 5.019979 5.112656 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736673 3.022748 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421199 6.335052 5.220265 4.269945 2.798287 29 C 6.471814 5.546467 4.968244 3.758878 2.422719 30 C 5.106328 4.161622 3.791412 2.479557 1.402105 31 C 8.800374 7.748970 6.625304 5.700065 4.228426 32 H 6.612668 7.826214 9.879502 10.032858 11.374714 33 H 4.664094 5.294519 6.644903 7.241352 8.686903 34 H 3.877926 4.602576 6.254231 6.589416 7.958683 35 H 6.017405 7.071573 9.156903 8.892214 9.919490 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233822 2.940844 38 H 6.219147 4.854647 2.718950 2.747662 2.166344 39 H 8.166646 6.883726 5.063788 4.656661 3.406818 40 H 6.950098 6.186251 5.913345 4.627141 3.406991 41 H 4.470019 3.766178 4.061769 2.666666 2.147617 42 H 2.704528 3.907150 6.125392 5.930429 7.121785 43 H 2.774475 3.498901 5.240917 5.406954 6.719441 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514771 13.762905 13.980270 12.975101 11.647443 33 H 9.542514 10.893584 11.451538 10.755941 9.386313 34 H 8.973001 10.252540 10.626298 9.791789 8.445577 35 H 11.171590 12.191719 12.097101 10.955523 9.814579 36 H 6.257553 7.326543 7.312981 6.216659 4.919300 37 H 2.892375 4.226071 5.273716 5.306892 4.315679 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324843 9.473213 9.583811 8.563354 7.278422 43 H 7.728763 8.978020 9.337698 8.526215 7.202068 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870288 4.163016 0.000000 34 H 12.012840 5.207628 3.827116 0.000000 35 H 13.300742 6.174462 7.348740 4.269267 0.000000 36 H 8.629069 6.802468 5.446031 4.514025 5.833237 37 H 6.606347 10.720659 7.257666 7.001221 10.079058 38 H 4.580096 12.516847 9.272405 8.892877 11.458241 39 H 2.671814 14.649736 11.612873 11.070333 13.162597 40 H 2.675402 13.315058 11.383896 10.304196 11.068602 41 H 4.599145 10.896260 8.953772 7.886441 8.947998 42 H 10.905727 4.580045 3.836974 4.518339 6.150423 43 H 10.711540 5.130924 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615598 2.223471 0.000000 39 H 8.329291 4.671251 2.453896 0.000000 40 H 6.537299 6.331603 4.959601 4.303347 0.000000 41 H 4.105436 4.795778 4.299968 4.959029 2.482000 42 H 2.687252 7.101647 8.496489 10.406121 8.900114 43 H 3.322581 6.073730 7.688751 9.800049 9.057615 41 42 43 41 H 0.000000 42 H 6.537973 0.000000 43 H 6.687934 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349595264 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000037 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2544. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2544 783. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2544. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2462 2236. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000009 -0.000000061 2 9 -0.000000777 -0.000000186 0.000000356 3 9 -0.000000583 0.000000147 -0.000000042 4 8 -0.000000084 0.000000111 -0.000000130 5 1 -0.000000074 -0.000000016 0.000000030 6 7 -0.000000611 0.000000438 -0.000000458 7 7 -0.000000692 0.000000410 -0.000000363 8 7 -0.000000467 0.000000380 -0.000000417 9 7 0.000000246 -0.000000053 0.000000030 10 7 0.000001129 -0.000000425 0.000000352 11 6 -0.000000778 0.000000410 -0.000000418 12 6 -0.000000377 0.000000367 -0.000000425 13 6 -0.000000299 0.000000309 -0.000000350 14 6 -0.000000192 0.000000082 -0.000000112 15 6 -0.000000469 0.000000046 0.000000031 16 6 -0.000000501 -0.000000068 0.000000159 17 6 -0.000000726 -0.000000112 0.000000254 18 6 -0.000000894 -0.000000091 0.000000293 19 6 -0.000000834 -0.000000021 0.000000176 20 6 -0.000000636 0.000000021 0.000000023 21 6 -0.000000106 0.000000102 -0.000000043 22 6 0.000000138 -0.000000036 0.000000002 23 6 0.000000589 -0.000000093 0.000000034 24 6 0.000000524 -0.000000127 0.000000047 25 6 0.000000621 -0.000000186 0.000000124 26 6 0.000000881 -0.000000223 0.000000158 27 6 0.000001002 -0.000000291 0.000000174 28 6 0.000000882 -0.000000291 0.000000263 29 6 0.000000658 -0.000000274 0.000000238 30 6 0.000000509 -0.000000171 0.000000188 31 6 0.000001035 -0.000000373 0.000000291 32 1 -0.000000969 0.000000481 -0.000000450 33 1 -0.000000209 0.000000356 -0.000000436 34 1 -0.000000394 -0.000000045 0.000000115 35 1 -0.000001030 -0.000000182 0.000000403 36 1 -0.000000192 0.000000044 -0.000000032 37 1 0.000000775 -0.000000114 0.000000027 38 1 0.000000980 -0.000000199 0.000000091 39 1 0.000001209 -0.000000314 0.000000196 40 1 0.000000547 -0.000000282 0.000000274 41 1 0.000000324 -0.000000173 0.000000175 42 1 -0.000000401 0.000000309 -0.000000344 43 1 -0.000000132 0.000000344 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001209 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000015 Search for a local minimum. Step number 80 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 80 DE= 4.55D-13 DEPred=-3.50D-12 R=-1.30D-01 Trust test=-1.30D-01 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00350 0.00461 0.00481 0.00881 Eigenvalues --- 0.01240 0.01511 0.01534 0.01709 0.01788 Eigenvalues --- 0.01822 0.01871 0.01967 0.02021 0.02061 Eigenvalues --- 0.02064 0.02076 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02263 Eigenvalues --- 0.02291 0.02335 0.02428 0.02484 0.02506 Eigenvalues --- 0.02566 0.03782 0.04650 0.04928 0.05130 Eigenvalues --- 0.05510 0.06159 0.06405 0.07264 0.07412 Eigenvalues --- 0.07844 0.08211 0.09483 0.12606 0.12859 Eigenvalues --- 0.15485 0.15570 0.15820 0.15923 0.15973 Eigenvalues --- 0.15992 0.16004 0.16007 0.16025 0.16113 Eigenvalues --- 0.16217 0.16608 0.19066 0.20596 0.22040 Eigenvalues --- 0.22635 0.22934 0.23204 0.23317 0.23676 Eigenvalues --- 0.23878 0.24387 0.24594 0.24787 0.24906 Eigenvalues --- 0.25071 0.25159 0.25471 0.25827 0.26003 Eigenvalues --- 0.27127 0.28398 0.31881 0.33405 0.34080 Eigenvalues --- 0.34387 0.34624 0.34964 0.35212 0.35316 Eigenvalues --- 0.35358 0.35384 0.35457 0.35544 0.35687 Eigenvalues --- 0.35866 0.35933 0.36379 0.36572 0.39587 Eigenvalues --- 0.40228 0.40619 0.41097 0.41755 0.42385 Eigenvalues --- 0.43167 0.43700 0.44590 0.45354 0.45579 Eigenvalues --- 0.46198 0.46478 0.46660 0.46919 0.48959 Eigenvalues --- 0.49392 0.50646 0.51543 0.52111 0.52176 Eigenvalues --- 0.53170 0.53887 0.54470 0.55849 0.56583 Eigenvalues --- 0.59927 0.65824 1.26324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-6.12979111D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.57791049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 -0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13387 D41 1.98403 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06303 -0.00000 0.00000 -0.00006 -0.00006 -3.06309 D80 0.07796 -0.00000 0.00000 -0.00006 -0.00006 0.07790 D81 0.09106 -0.00000 0.00000 -0.00007 -0.00007 0.09099 D82 -3.05114 -0.00000 0.00000 -0.00007 -0.00007 -3.05121 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00001 0.00001 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.116392D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184806 5.343186 7.723526 2 9 0 -0.332774 7.422823 1.451166 3 9 0 2.956445 10.172032 4.812074 4 8 0 2.719900 5.928275 5.038335 5 1 0 1.770034 5.751495 5.008543 6 7 0 5.165567 6.084208 1.616188 7 7 0 4.921299 8.146250 2.518977 8 7 0 4.750162 7.190533 3.460048 9 7 0 1.883258 7.714275 8.752761 10 7 0 -0.100701 9.169689 15.948712 11 6 0 5.167457 7.431760 1.436022 12 6 0 4.895175 5.971184 2.902124 13 6 0 4.418461 7.541088 4.817352 14 6 0 2.919769 7.320821 5.137693 15 6 0 2.017157 8.107172 4.122115 16 6 0 1.204390 7.406610 3.225046 17 6 0 0.443661 8.112365 2.303405 18 6 0 0.410581 9.510687 2.296936 19 6 0 1.250616 10.169604 3.163456 20 6 0 2.056172 9.500033 4.038299 21 6 0 2.568446 7.838159 6.474821 22 6 0 2.205177 7.114602 7.599464 23 6 0 1.744229 5.491289 9.353242 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310650 11.076049 26 6 0 1.086566 6.428555 12.150743 27 6 0 0.735313 6.902409 13.404877 28 6 0 0.556610 8.278249 13.604548 29 6 0 0.734921 9.169368 12.537031 30 6 0 1.085716 8.685217 11.287154 31 6 0 0.194129 8.770670 14.897386 32 1 0 5.361688 7.901459 0.481394 33 1 0 4.795019 5.055305 3.466188 34 1 0 1.195825 6.324217 3.179036 35 1 0 -0.316393 10.018541 1.665164 36 1 0 2.580948 8.914993 6.606243 37 1 0 1.577290 4.609405 9.956271 38 1 0 1.227693 5.360873 12.019486 39 1 0 0.600337 6.214917 14.232772 40 1 0 0.596835 10.233730 12.693965 41 1 0 1.225674 9.366193 10.455156 42 1 0 4.677843 8.588596 4.957665 43 1 0 5.001613 6.923058 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457585 4.581192 0.966635 0.000000 6 N 6.836200 5.661349 5.639522 4.209120 4.811280 7 N 6.514054 5.410069 3.636308 4.014067 4.675817 8 N 5.307635 5.470448 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766688 4.205559 4.229006 10 N 9.355178 14.604254 11.592046 11.725992 11.613398 11 C 7.265745 5.500259 4.878052 4.607348 5.208520 12 C 5.566543 5.616403 5.005367 3.049108 3.775152 13 C 4.273855 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787518 2.498043 17 C 6.330691 1.343365 4.104842 4.175087 3.827629 18 C 7.068509 2.372146 3.639330 5.067731 4.830368 19 C 6.705316 3.603313 2.372298 4.864446 4.815997 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959778 23 C 1.694703 8.395687 6.633327 4.445370 4.352561 24 C 2.561587 8.533875 6.094021 4.903810 4.849484 25 C 3.994698 9.757135 7.091414 6.362677 6.285009 26 C 4.688753 10.839005 8.447848 7.314671 7.206703 27 C 6.067121 12.012611 9.458336 8.653702 8.537779 28 C 6.771413 12.215869 9.308771 9.142331 9.041471 29 C 6.317568 11.273277 8.100337 8.406858 8.332553 30 C 5.007655 10.017604 6.901949 7.022750 6.963905 31 C 8.196018 13.523873 10.550247 10.566912 10.458877 32 H 8.311788 5.796244 5.449357 5.624785 6.165825 33 H 5.002101 5.996641 5.601130 2.745877 3.466132 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106649 2.222653 3.376111 3.635649 37 H 2.427481 9.159720 7.701146 5.218341 5.081490 38 H 4.401324 10.880077 8.836438 7.161362 7.042730 39 H 6.755793 12.872419 10.486160 9.439936 9.309638 40 H 7.151527 11.626087 8.227744 9.036206 8.973993 41 H 4.956443 9.342231 5.957292 6.587408 6.559571 42 H 4.939423 6.225820 2.343433 3.304142 4.062891 43 H 3.918035 6.718728 3.901164 2.532558 3.473099 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042041 0.000000 10 N 15.578030 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355895 3.397813 2.486324 3.781253 11.376277 15 C 4.503836 3.317472 2.957681 4.649213 12.061620 16 C 4.475275 3.854999 3.560114 5.577737 12.911366 17 C 5.184793 4.482953 4.553411 6.620053 13.697031 18 C 5.900345 4.717793 5.056472 6.861017 13.665603 19 C 5.866118 4.240664 4.605394 6.137524 12.895296 20 C 5.215632 3.514260 3.595239 5.044302 12.108640 21 C 5.781669 4.612975 3.777322 2.381982 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480514 7.990605 6.830286 2.306854 7.773970 24 C 8.884564 8.037240 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390933 26 C 11.301933 10.508405 9.462068 3.719419 4.831975 27 C 12.620214 11.729128 10.728544 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182514 10.905684 10.120749 4.213866 3.512525 30 C 10.813788 9.585568 8.770737 2.828771 4.834504 31 C 14.433381 13.265031 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452478 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273050 4.199363 3.669167 5.785433 13.146950 35 H 6.747834 5.627423 6.073650 7.770594 14.310374 36 H 6.292396 4.772207 4.192588 2.556566 9.723057 37 H 9.198248 8.888477 7.676605 3.343991 7.714998 38 H 11.147138 10.566965 9.435011 4.079187 5.631210 39 H 13.417772 12.633834 11.585528 5.824473 3.488062 40 H 12.681049 11.251176 10.572436 4.851353 3.494584 41 H 10.218686 8.839053 8.129395 2.461585 5.654824 42 H 4.204201 2.490410 2.050041 4.793421 11.998969 43 H 3.981911 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786002 2.563214 1.569858 0.000000 16 C 4.348234 3.973237 3.589397 2.570623 1.398610 17 C 4.850755 4.975851 4.737649 3.845886 2.404916 18 C 5.262222 5.745077 5.127857 4.377378 2.807529 19 C 5.081482 5.565773 4.436182 3.846979 2.400049 20 C 4.552987 4.669433 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621120 23 C 8.841170 7.195532 5.650442 4.743410 5.855086 24 C 9.039275 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043799 7.012344 6.164793 7.039773 26 C 11.509359 10.012575 8.131290 7.303399 8.254855 27 C 12.774099 11.334878 9.365846 8.561147 9.447976 28 C 13.040302 11.776569 9.626636 8.842444 9.595781 29 C 12.078868 10.971213 8.707078 7.933529 8.578065 30 C 10.736692 9.601389 7.367127 6.560579 7.248414 31 C 14.413015 13.184205 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178594 34 H 4.476451 3.726460 3.814477 2.793124 2.177823 35 H 6.067665 6.713539 6.204265 5.459752 3.890423 36 H 5.968349 5.267082 2.909330 2.193814 2.672326 37 H 9.666935 7.913520 6.563194 5.689704 6.816542 38 H 11.481291 9.846279 8.173438 7.352795 8.398446 39 H 13.641705 12.119762 10.246314 9.451098 10.383323 40 H 12.469278 11.511958 9.159486 8.424862 8.945176 41 H 10.031175 9.057573 6.731251 5.943814 6.505305 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773776 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401944 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669807 6.089221 5.470136 4.288867 23 C 6.443187 7.632936 8.229559 7.774557 6.664529 24 C 6.548690 7.633809 7.999289 7.380097 6.304283 25 C 7.851818 8.847346 9.090758 8.413259 7.412850 26 C 8.979896 10.010925 10.346691 9.736205 8.728451 27 C 10.203098 11.171022 11.414680 10.762286 9.809439 28 C 10.436160 11.302925 11.375515 10.633686 9.759844 29 C 9.488982 10.292190 10.250915 9.440885 8.607176 30 C 8.163730 9.024862 9.053244 8.259846 7.358777 31 C 11.795118 12.613643 12.624018 11.864160 11.041691 32 H 5.005560 5.248924 5.513553 5.407297 5.112089 33 H 4.298767 5.443528 6.359314 6.229807 5.252066 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870998 4.861633 3.898283 2.685516 37 H 7.298822 8.492479 9.167835 8.784354 7.692202 38 H 9.029272 10.128556 10.602671 10.077385 9.028753 39 H 11.088509 12.080342 12.383953 11.772517 10.809196 40 H 9.900614 10.606007 10.423805 9.553122 8.808435 41 H 7.490989 8.284605 8.200111 7.335869 6.471761 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422798 28 C 7.421198 6.335052 5.220267 4.269945 2.798288 29 C 6.471810 5.546465 4.968247 3.758878 2.422719 30 C 5.106324 4.161620 3.791415 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826214 9.879505 10.032860 11.374716 33 H 4.664094 5.294521 6.644908 7.241356 8.686908 34 H 3.877925 4.602574 6.254225 6.589411 7.958678 35 H 6.017405 7.071570 9.156894 8.892206 9.919481 36 H 1.084896 2.090239 4.468540 3.875942 4.928141 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219155 4.854651 2.718948 2.747663 2.166344 39 H 8.166650 6.883729 5.063787 4.656661 3.406818 40 H 6.950091 6.186248 5.913348 4.627141 3.406991 41 H 4.470011 3.766174 4.061773 2.666666 2.147617 42 H 2.704528 3.907151 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240926 5.406962 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514784 13.762916 13.980269 12.975090 11.647432 33 H 9.542533 10.893601 11.451542 10.755933 9.386303 34 H 8.972979 10.252521 10.626294 9.791802 8.445591 35 H 11.171556 12.191686 12.097092 10.955539 9.814599 36 H 6.257558 7.326546 7.312979 6.216652 4.919293 37 H 2.892373 4.226071 5.273720 5.306898 4.315685 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324867 9.473233 9.583812 8.563335 7.278402 43 H 7.728795 8.978047 9.337703 8.526197 7.202047 31 32 33 34 35 31 C 0.000000 32 H 15.338840 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012837 5.207628 3.827112 0.000000 35 H 13.300733 6.174460 7.348736 4.269267 0.000000 36 H 8.629066 6.802466 5.446030 4.514026 5.833238 37 H 6.606351 10.720662 7.257671 7.001215 10.079050 38 H 4.580096 12.516872 9.272438 8.892840 11.458188 39 H 2.671814 14.649754 11.612898 11.070304 13.162550 40 H 2.675402 13.315037 11.383879 10.304220 11.068638 41 H 4.599145 10.896238 8.953751 7.886472 8.948044 42 H 10.905727 4.580045 3.836975 4.518338 6.150423 43 H 10.711544 5.130924 2.772921 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615608 2.223461 0.000000 39 H 8.329296 4.671249 2.453895 0.000000 40 H 6.537288 6.331610 4.959600 4.303347 0.000000 41 H 4.105421 4.795786 4.299968 4.959029 2.482000 42 H 2.687250 7.101651 8.496531 10.406152 8.900080 43 H 3.322580 6.073737 7.688806 9.800090 9.057581 41 42 43 41 H 0.000000 42 H 6.537930 0.000000 43 H 6.687890 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2351074563 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000056 -0.000032 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2167. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2931 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3022. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2726 2496. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000377 -0.000000036 -0.000000052 2 9 -0.000000756 -0.000000166 0.000000371 3 9 -0.000000577 0.000000115 -0.000000082 4 8 -0.000000160 0.000000022 -0.000000094 5 1 0.000000019 0.000000010 0.000000029 6 7 -0.000000573 0.000000407 -0.000000436 7 7 -0.000000742 0.000000364 -0.000000434 8 7 -0.000000430 0.000000331 -0.000000319 9 7 0.000000268 -0.000000092 0.000000011 10 7 0.000001123 -0.000000413 0.000000386 11 6 -0.000000751 0.000000506 -0.000000462 12 6 -0.000000436 0.000000376 -0.000000464 13 6 -0.000000286 0.000000267 -0.000000303 14 6 -0.000000202 0.000000201 -0.000000110 15 6 -0.000000451 0.000000066 0.000000061 16 6 -0.000000545 -0.000000011 0.000000092 17 6 -0.000000751 -0.000000170 0.000000229 18 6 -0.000000871 -0.000000111 0.000000276 19 6 -0.000000765 -0.000000027 0.000000231 20 6 -0.000000708 0.000000045 0.000000045 21 6 -0.000000095 -0.000000007 -0.000000072 22 6 0.000000154 0.000000069 -0.000000026 23 6 0.000000589 -0.000000081 0.000000034 24 6 0.000000455 -0.000000111 0.000000084 25 6 0.000000646 -0.000000177 0.000000137 26 6 0.000000895 -0.000000230 0.000000119 27 6 0.000001030 -0.000000251 0.000000237 28 6 0.000000890 -0.000000306 0.000000256 29 6 0.000000609 -0.000000263 0.000000240 30 6 0.000000508 -0.000000206 0.000000182 31 6 0.000001037 -0.000000394 0.000000242 32 1 -0.000000964 0.000000477 -0.000000458 33 1 -0.000000217 0.000000382 -0.000000421 34 1 -0.000000399 -0.000000024 0.000000124 35 1 -0.000001048 -0.000000186 0.000000403 36 1 -0.000000182 0.000000052 -0.000000051 37 1 0.000000777 -0.000000131 0.000000034 38 1 0.000001002 -0.000000193 0.000000098 39 1 0.000001224 -0.000000305 0.000000192 40 1 0.000000534 -0.000000300 0.000000269 41 1 0.000000299 -0.000000177 0.000000165 42 1 -0.000000384 0.000000317 -0.000000344 43 1 -0.000000142 0.000000359 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001224 RMS 0.000000431 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 0.000000023 Search for a local minimum. Step number 81 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 81 DE= -1.82D-12 DEPred=-8.12D-12 R= 2.24D-01 Trust test= 2.24D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00083 0.00352 0.00468 0.00488 0.00875 Eigenvalues --- 0.01236 0.01513 0.01534 0.01709 0.01787 Eigenvalues --- 0.01820 0.01876 0.01958 0.02020 0.02059 Eigenvalues --- 0.02064 0.02080 0.02127 0.02133 0.02166 Eigenvalues --- 0.02170 0.02179 0.02201 0.02208 0.02287 Eigenvalues --- 0.02296 0.02336 0.02428 0.02484 0.02506 Eigenvalues --- 0.02566 0.03791 0.04648 0.04926 0.05156 Eigenvalues --- 0.05511 0.06146 0.06404 0.07268 0.07414 Eigenvalues --- 0.07850 0.08211 0.09478 0.12603 0.12896 Eigenvalues --- 0.15528 0.15564 0.15809 0.15924 0.15973 Eigenvalues --- 0.15993 0.16003 0.16007 0.16023 0.16112 Eigenvalues --- 0.16222 0.16665 0.19066 0.20537 0.22038 Eigenvalues --- 0.22641 0.22928 0.23203 0.23327 0.23675 Eigenvalues --- 0.23878 0.24388 0.24600 0.24784 0.24905 Eigenvalues --- 0.25070 0.25165 0.25474 0.25831 0.26033 Eigenvalues --- 0.27109 0.28384 0.31881 0.33404 0.34043 Eigenvalues --- 0.34379 0.34626 0.34964 0.35211 0.35317 Eigenvalues --- 0.35358 0.35387 0.35457 0.35545 0.35688 Eigenvalues --- 0.35865 0.35934 0.36345 0.36589 0.39566 Eigenvalues --- 0.40213 0.40678 0.41094 0.41757 0.42385 Eigenvalues --- 0.43206 0.43715 0.44577 0.45358 0.45592 Eigenvalues --- 0.46200 0.46492 0.46656 0.46945 0.48967 Eigenvalues --- 0.49352 0.50656 0.51514 0.52095 0.52166 Eigenvalues --- 0.53225 0.53918 0.54480 0.55841 0.56573 Eigenvalues --- 0.59912 0.65756 1.26334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.02607233D-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= 8.29187506D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 -0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10037 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00001 -0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32773 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13387 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98403 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00001 0.00001 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00001 0.00001 -1.94748 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00001 0.00001 2.23495 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00001 0.00001 0.00676 D79 -3.06309 0.00000 0.00000 0.00008 0.00008 -3.06301 D80 0.07790 0.00000 0.00000 0.00007 0.00007 0.07797 D81 0.09099 0.00000 0.00000 0.00008 0.00008 0.09107 D82 -3.05121 0.00000 0.00000 0.00008 0.00008 -3.05113 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00001 -0.00001 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00068 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.136389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184784 5.343186 7.723522 2 9 0 -0.332767 7.422864 1.451153 3 9 0 2.956469 10.172030 4.812079 4 8 0 2.719878 5.928276 5.038331 5 1 0 1.770010 5.751505 5.008537 6 7 0 5.165559 6.084186 1.616193 7 7 0 4.921309 8.146230 2.518983 8 7 0 4.750159 7.190514 3.460053 9 7 0 1.883254 7.714276 8.752760 10 7 0 -0.100698 9.169682 15.948716 11 6 0 5.167463 7.431738 1.436028 12 6 0 4.895161 5.971164 2.902128 13 6 0 4.418456 7.541071 4.817356 14 6 0 2.919761 7.320820 5.137692 15 6 0 2.017161 8.107182 4.122112 16 6 0 1.204390 7.406630 3.225039 17 6 0 0.443672 8.112396 2.303396 18 6 0 0.410607 9.510718 2.296930 19 6 0 1.250646 10.169624 3.163455 20 6 0 2.056191 9.500042 4.038299 21 6 0 2.568440 7.838158 6.474820 22 6 0 2.205167 7.114603 7.599462 23 6 0 1.744213 5.491290 9.353239 24 6 0 1.633760 6.831454 9.734282 25 6 0 1.264325 7.310651 11.076050 26 6 0 1.086652 6.428561 12.150763 27 6 0 0.735400 6.902414 13.404898 28 6 0 0.556611 8.278245 13.604550 29 6 0 0.734838 9.169358 12.537014 30 6 0 1.085632 8.685209 11.287136 31 6 0 0.194132 8.770665 14.897389 32 1 0 5.361703 7.901436 0.481401 33 1 0 4.794994 5.055286 3.466191 34 1 0 1.195813 6.324237 3.179027 35 1 0 -0.316360 10.018580 1.665156 36 1 0 2.580950 8.914992 6.606243 37 1 0 1.577263 4.609407 9.956267 38 1 0 1.227853 5.360888 12.019522 39 1 0 0.600493 6.214928 14.232809 40 1 0 0.596685 10.233714 12.693933 41 1 0 1.225525 9.366181 10.455123 42 1 0 4.677849 8.588575 4.957672 43 1 0 5.001600 6.923034 5.505288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071473 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799804 4.941688 4.256362 0.000000 5 H 2.776671 4.457588 4.581192 0.966635 0.000000 6 N 6.836195 5.661350 5.639524 4.209120 4.811281 7 N 6.514050 5.410068 3.636310 4.014067 4.675817 8 N 5.307630 5.470448 3.732926 2.864655 3.653742 9 N 2.602368 7.636042 4.766688 4.205559 4.229008 10 N 9.355176 14.604265 11.592052 11.725991 11.613397 11 C 7.265741 5.500258 4.878054 4.607348 5.208521 12 C 5.566537 5.616404 5.005369 3.049108 3.775153 13 C 4.273849 5.824038 3.009881 2.352681 3.202087 14 C 3.337325 4.917308 2.869977 1.410321 1.949707 15 C 4.542898 3.622771 2.371065 2.465948 2.529040 16 C 5.045326 2.347293 3.638119 2.787519 2.498045 17 C 6.330699 1.343365 4.104842 4.175088 3.827631 18 C 7.068516 2.372146 3.639330 5.067732 4.830369 19 C 6.705320 3.603313 2.372298 4.864446 4.815998 20 C 5.556694 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816072 2.891752 2.394595 2.672377 22 C 1.775872 6.658666 4.204976 2.869093 2.959779 23 C 1.694703 8.395700 6.633327 4.445370 4.352564 24 C 2.561587 8.533887 6.094021 4.903809 4.849487 25 C 3.994697 9.757148 7.091416 6.362676 6.285011 26 C 4.688753 10.839052 8.447844 7.314671 7.206718 27 C 6.067120 12.012654 9.458334 8.653701 8.537792 28 C 6.771412 12.215880 9.308775 9.142330 9.041471 29 C 6.317566 11.273257 8.100347 8.406857 8.332543 30 C 5.007654 10.017581 6.901958 7.022749 6.963892 31 C 8.196016 13.523884 10.550252 10.566911 10.458878 32 H 8.311784 5.796244 5.449359 5.624785 6.165826 33 H 5.002094 5.996644 5.601130 2.745877 3.466133 34 H 4.753205 2.555207 4.535667 2.436508 2.001207 35 H 8.051014 2.604575 4.542915 6.109635 5.808534 36 H 3.763383 6.106648 2.222653 3.376111 3.635648 37 H 2.427482 9.159733 7.701147 5.218341 5.081493 38 H 4.401323 10.880151 8.836427 7.161361 7.042757 39 H 6.755793 12.872483 10.486155 9.439936 9.309658 40 H 7.151525 11.626043 8.227759 9.036205 8.973974 41 H 4.956441 9.342175 5.957307 6.587406 6.559546 42 H 4.939418 6.225820 2.343433 3.304142 4.062891 43 H 3.918026 6.718728 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022551 6.948118 6.042038 0.000000 10 N 15.578028 14.374482 13.543066 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536797 12 C 1.318908 2.208709 1.348747 6.807344 14.331873 13 C 3.595569 2.429320 1.440551 4.684513 12.123626 14 C 4.355896 3.397813 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649216 12.061625 16 C 4.475277 3.854998 3.560114 5.577742 12.911373 17 C 5.184795 4.482952 4.553411 6.620060 13.697041 18 C 5.900347 4.717793 5.056472 6.861023 13.665614 19 C 5.866121 4.240664 4.605395 6.137529 12.895306 20 C 5.215635 3.514261 3.595240 5.044305 12.108647 21 C 5.781669 4.612976 3.777322 2.381983 9.932369 22 C 6.754642 5.852602 4.859780 1.339154 8.902269 23 C 8.480509 7.990601 6.830280 2.306854 7.773968 24 C 8.884559 8.037236 7.014758 1.343506 6.862568 25 C 10.305957 9.343186 8.376687 2.437962 5.390933 26 C 11.301914 10.508386 9.462045 3.719417 4.831975 27 C 12.620197 11.729111 10.728524 4.859946 3.508642 28 C 13.029851 11.914605 11.030858 5.061413 2.592649 29 C 12.182525 10.905699 10.120763 4.213869 3.512525 30 C 10.813800 9.585584 8.770752 2.828775 4.834503 31 C 14.433379 13.265031 12.412370 6.459532 1.162509 32 H 2.151423 2.098955 3.122781 8.974966 16.452480 33 H 2.149057 3.235289 2.135708 6.595171 14.025316 34 H 4.273051 4.199362 3.669167 5.785437 13.146956 35 H 6.747836 5.627423 6.073650 7.770602 14.310388 36 H 6.292398 4.772208 4.192589 2.556567 9.723060 37 H 9.198243 8.888473 7.676600 3.343991 7.714992 38 H 11.147105 10.566929 9.434971 4.079181 5.631210 39 H 13.417747 12.633808 11.585498 5.824470 3.488062 40 H 12.681070 11.251203 10.572463 4.851357 3.494584 41 H 10.218711 8.839085 8.129427 2.461592 5.654825 42 H 4.204201 2.490410 2.050041 4.793419 11.998969 43 H 3.981911 3.228107 2.077921 4.571238 11.838330 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850755 4.975853 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127857 4.377378 2.807529 19 C 5.081484 5.565775 4.436181 3.846978 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501601 1.476136 2.431361 22 C 6.845706 5.532493 3.580593 2.571670 3.621122 23 C 8.841166 7.195526 5.650435 4.743409 5.855090 24 C 9.039271 7.619395 5.695109 4.798117 5.768096 25 C 10.400922 9.043794 7.012339 6.164793 7.039778 26 C 11.509341 10.012553 8.131265 7.303395 8.254868 27 C 12.774084 11.334859 9.365825 8.561144 9.447989 28 C 13.040301 11.776565 9.626633 8.842445 9.595786 29 C 12.078881 10.971224 8.707094 7.933533 8.578062 30 C 10.736706 9.601401 7.367145 6.560583 7.248408 31 C 14.413014 13.184202 10.998359 10.236347 10.948527 32 H 1.081507 3.131059 4.451974 5.289729 4.948037 33 H 3.147669 1.080293 2.854217 3.382759 4.178595 34 H 4.476451 3.726461 3.814477 2.793124 2.177823 35 H 6.067665 6.713541 6.204265 5.459752 3.890423 36 H 5.968351 5.267083 2.909331 2.193814 2.672326 37 H 9.666931 7.913515 6.563189 5.689704 6.816546 38 H 11.481258 9.846241 8.173393 7.352787 8.398465 39 H 13.641680 12.119733 10.246281 9.451093 10.383341 40 H 12.469303 11.511980 9.159517 8.424869 8.945167 41 H 10.031202 9.057600 6.731290 5.943822 6.505290 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550764 4.689416 4.990838 4.258809 2.993474 22 C 4.496934 5.669812 6.089225 5.470140 4.288869 23 C 6.443196 7.632947 8.229569 7.774564 6.664534 24 C 6.548697 7.633819 7.999299 7.380104 6.304287 25 C 7.851826 8.847356 9.090769 8.413268 7.412855 26 C 8.979924 10.010962 10.346727 9.736229 8.728463 27 C 10.203123 11.171056 11.414714 10.762309 9.809451 28 C 10.436167 11.302935 11.375526 10.633695 9.759851 29 C 9.488971 10.292175 10.250901 9.440879 8.607176 30 C 8.163717 9.024843 9.053228 8.259837 7.358775 31 C 11.795125 12.613653 12.624029 11.864170 11.041698 32 H 5.005560 5.248924 5.513555 5.407299 5.112091 33 H 4.298768 5.443530 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898282 2.685515 37 H 7.298830 8.492490 9.167845 8.784361 7.692206 38 H 9.029315 10.128614 10.602725 10.077419 9.028768 39 H 11.088546 12.080392 12.384002 11.772549 10.809212 40 H 9.900589 10.605973 10.423773 9.553104 8.808430 41 H 7.490955 8.284559 8.200068 7.335842 6.471750 42 H 4.057577 5.019978 5.112656 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537114 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033158 4.736673 3.022748 2.510185 1.401663 27 C 7.229221 5.992355 4.407370 3.779617 2.422798 28 C 7.421199 6.335052 5.220264 4.269945 2.798287 29 C 6.471815 5.546468 4.968243 3.758878 2.422719 30 C 5.106329 4.161622 3.791412 2.479557 1.402105 31 C 8.800374 7.748970 6.625304 5.700065 4.228426 32 H 6.612669 7.826214 9.879501 10.032858 11.374714 33 H 4.664094 5.294518 6.644901 7.241350 8.686901 34 H 3.877926 4.602577 6.254233 6.589418 7.958685 35 H 6.017406 7.071575 9.156907 8.892218 9.919494 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233822 2.940844 38 H 6.219145 4.854646 2.718951 2.747662 2.166344 39 H 8.166645 6.883726 5.063788 4.656660 3.406818 40 H 6.950099 6.186251 5.913344 4.627141 3.406991 41 H 4.470021 3.766179 4.061769 2.666666 2.147617 42 H 2.704528 3.907149 6.125391 5.930427 7.121783 43 H 2.774475 3.498900 5.240915 5.406951 6.719439 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514768 13.762903 13.980269 12.975103 11.647445 33 H 9.542509 10.893580 11.451537 10.755942 9.386314 34 H 8.973006 10.252546 10.626300 9.791788 8.445576 35 H 11.171599 12.191728 12.097106 10.955523 9.814578 36 H 6.257552 7.326543 7.312981 6.216661 4.919302 37 H 2.892376 4.226071 5.273716 5.306891 4.315678 38 H 1.084938 2.130278 3.387308 3.874960 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324838 9.473208 9.583810 8.563357 7.278425 43 H 7.728755 8.978013 9.337696 8.526218 7.202071 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870286 4.163016 0.000000 34 H 12.012842 5.207628 3.827115 0.000000 35 H 13.300747 6.174461 7.348738 4.269267 0.000000 36 H 8.629069 6.802468 5.446031 4.514026 5.833237 37 H 6.606346 10.720659 7.257664 7.001223 10.079062 38 H 4.580096 12.516842 9.272398 8.892885 11.458254 39 H 2.671814 14.649732 11.612867 11.070341 13.162609 40 H 2.675402 13.315061 11.383899 10.304193 11.068598 41 H 4.599145 10.896264 8.953776 7.886436 8.947992 42 H 10.905726 4.580045 3.836975 4.518338 6.150422 43 H 10.711538 5.130924 2.772921 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615596 2.223473 0.000000 39 H 8.329289 4.671251 2.453896 0.000000 40 H 6.537301 6.331602 4.959601 4.303347 0.000000 41 H 4.105438 4.795777 4.299968 4.959029 2.482000 42 H 2.687252 7.101646 8.496480 10.406114 8.900120 43 H 3.322581 6.073727 7.688739 9.800040 9.057621 41 42 43 41 H 0.000000 42 H 6.537980 0.000000 43 H 6.687942 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156150 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349391366 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000067 0.000039 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2155 1855. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 3351 2686. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000030 -0.000000065 2 9 -0.000000772 -0.000000179 0.000000370 3 9 -0.000000531 0.000000191 0.000000006 4 8 -0.000000100 0.000000121 -0.000000139 5 1 -0.000000064 -0.000000027 0.000000039 6 7 -0.000000620 0.000000444 -0.000000466 7 7 -0.000000693 0.000000401 -0.000000356 8 7 -0.000000482 0.000000407 -0.000000406 9 7 0.000000241 -0.000000036 0.000000009 10 7 0.000001127 -0.000000427 0.000000349 11 6 -0.000000772 0.000000392 -0.000000413 12 6 -0.000000358 0.000000367 -0.000000442 13 6 -0.000000307 0.000000310 -0.000000368 14 6 -0.000000144 0.000000092 -0.000000136 15 6 -0.000000498 0.000000008 0.000000026 16 6 -0.000000486 -0.000000063 0.000000183 17 6 -0.000000706 -0.000000076 0.000000250 18 6 -0.000000897 -0.000000085 0.000000318 19 6 -0.000000884 -0.000000018 0.000000104 20 6 -0.000000685 -0.000000036 -0.000000008 21 6 -0.000000112 0.000000124 -0.000000060 22 6 0.000000119 -0.000000038 0.000000040 23 6 0.000000586 -0.000000107 0.000000047 24 6 0.000000543 -0.000000143 0.000000031 25 6 0.000000612 -0.000000198 0.000000134 26 6 0.000000877 -0.000000235 0.000000167 27 6 0.000000995 -0.000000324 0.000000163 28 6 0.000000872 -0.000000286 0.000000290 29 6 0.000000671 -0.000000257 0.000000225 30 6 0.000000512 -0.000000150 0.000000183 31 6 0.000001041 -0.000000368 0.000000296 32 1 -0.000000972 0.000000479 -0.000000441 33 1 -0.000000208 0.000000349 -0.000000434 34 1 -0.000000390 -0.000000036 0.000000115 35 1 -0.000001006 -0.000000197 0.000000423 36 1 -0.000000189 0.000000046 -0.000000031 37 1 0.000000777 -0.000000105 0.000000021 38 1 0.000000973 -0.000000191 0.000000094 39 1 0.000001204 -0.000000314 0.000000193 40 1 0.000000551 -0.000000274 0.000000275 41 1 0.000000331 -0.000000172 0.000000177 42 1 -0.000000399 0.000000299 -0.000000341 43 1 -0.000000135 0.000000342 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001204 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000027 Search for a local minimum. Step number 82 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 82 DE= -6.17D-10 DEPred=-1.14D-11 R= 5.43D+01 Trust test= 5.43D+01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00087 0.00352 0.00456 0.00480 0.00882 Eigenvalues --- 0.01241 0.01510 0.01534 0.01708 0.01788 Eigenvalues --- 0.01822 0.01871 0.01969 0.02022 0.02061 Eigenvalues --- 0.02064 0.02075 0.02127 0.02133 0.02159 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02259 Eigenvalues --- 0.02291 0.02337 0.02428 0.02484 0.02506 Eigenvalues --- 0.02566 0.03778 0.04651 0.04928 0.05126 Eigenvalues --- 0.05510 0.06161 0.06406 0.07261 0.07409 Eigenvalues --- 0.07840 0.08211 0.09482 0.12605 0.12839 Eigenvalues --- 0.15455 0.15576 0.15822 0.15920 0.15974 Eigenvalues --- 0.15992 0.16003 0.16007 0.16025 0.16113 Eigenvalues --- 0.16216 0.16584 0.19063 0.20614 0.22041 Eigenvalues --- 0.22635 0.22935 0.23196 0.23308 0.23675 Eigenvalues --- 0.23878 0.24387 0.24596 0.24787 0.24906 Eigenvalues --- 0.25071 0.25160 0.25480 0.25827 0.26000 Eigenvalues --- 0.27131 0.28405 0.31874 0.33408 0.34089 Eigenvalues --- 0.34389 0.34629 0.34964 0.35213 0.35315 Eigenvalues --- 0.35358 0.35383 0.35457 0.35544 0.35689 Eigenvalues --- 0.35867 0.35933 0.36389 0.36573 0.39579 Eigenvalues --- 0.40227 0.40612 0.41107 0.41753 0.42386 Eigenvalues --- 0.43153 0.43690 0.44596 0.45351 0.45575 Eigenvalues --- 0.46196 0.46468 0.46662 0.46912 0.48964 Eigenvalues --- 0.49405 0.50628 0.51556 0.52114 0.52169 Eigenvalues --- 0.53143 0.53881 0.54475 0.55872 0.56595 Eigenvalues --- 0.59933 0.65845 1.26322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.71475055D-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: 0.41901 0.58099 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 -0.00000 0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 -0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 -0.00000 0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 -0.00000 0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 -0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 -0.00000 0.00000 -0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 -0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 -0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 -0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 -0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 -0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 -0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 -0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 -0.00000 0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 -0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 -0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 -0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 -0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 0.00000 2.64118 R34 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 -0.00000 0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 -0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 -0.00000 0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 -0.00000 0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 -0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 -0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 -0.00000 0.00000 2.04978 R46 2.04888 -0.00000 -0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 -0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 -0.00000 0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 -0.00000 0.00000 1.91505 A6 2.10936 -0.00000 -0.00000 0.00000 -0.00000 2.10936 A7 2.25818 0.00000 -0.00000 0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 -0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 -0.00000 0.00000 -0.00000 2.12042 A12 1.92611 -0.00000 -0.00000 0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 -0.00000 0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 -0.00000 0.00000 2.14184 A15 1.96406 0.00000 -0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 -0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 -0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 0.00000 1.83700 A22 1.94715 -0.00000 -0.00000 0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 -0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 -0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 -0.00000 0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 -0.00000 0.00000 2.06864 A30 2.08259 -0.00000 -0.00000 0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 0.00000 2.13207 A32 2.06633 0.00000 -0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 -0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 -0.00000 0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 -0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 -0.00000 -0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 -0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 -0.00000 0.00000 -0.00000 2.00751 A46 1.96466 0.00000 -0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 -0.00000 0.00000 2.19018 A48 2.12721 -0.00000 -0.00000 0.00000 0.00000 2.12721 A49 1.94606 -0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10037 0.00000 -0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 -0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 -0.00000 0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 -0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 -0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 -0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 -0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 -0.00000 0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 -0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 -0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 -0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 -0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 -0.00000 0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 -0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 -0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 -0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 -0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 -0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 -0.00000 0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 -0.00000 0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 -0.00000 0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 -0.00000 0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 -0.00000 0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 -0.00000 0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 -0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 -0.00000 0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 -0.00000 0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 -0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98403 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 -0.00000 -0.00000 -0.00000 0.10805 D46 -3.02065 -0.00000 -0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 -0.00000 -0.00000 -0.00000 -1.94748 D48 1.20701 -0.00000 -0.00000 -0.00000 -0.00000 1.20701 D49 2.23495 -0.00000 -0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 -0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 -0.00000 0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 -0.00000 0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 -0.00000 0.00000 0.00000 -0.02399 D54 3.04532 -0.00000 -0.00000 0.00000 -0.00000 3.04532 D55 0.06257 -0.00000 -0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 -0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 -0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 -0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 -0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 -0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 -0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 -0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 -0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 0.00000 3.05005 D70 -0.04474 0.00000 -0.00000 0.00000 0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 -0.00000 0.00000 0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 -0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 0.00000 -0.00001 -0.00000 -0.00001 -3.12293 D78 0.00676 -0.00000 -0.00000 -0.00000 -0.00000 0.00676 D79 -3.06301 -0.00000 -0.00004 -0.00000 -0.00004 -3.06306 D80 0.07797 -0.00000 -0.00004 -0.00000 -0.00004 0.07793 D81 0.09107 -0.00000 -0.00005 -0.00000 -0.00005 0.09102 D82 -3.05113 -0.00000 -0.00005 -0.00000 -0.00005 -3.05118 D83 -3.13873 0.00000 -0.00000 0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 -0.00000 0.00000 -0.00000 0.01008 D85 0.00347 0.00000 -0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 -0.00001 0.00000 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 -0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 -0.00000 0.00000 -0.00584 D95 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 -0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 -0.00000 0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00067 D104 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.459479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184798 5.343186 7.723524 2 9 0 -0.332774 7.422841 1.451165 3 9 0 2.956458 10.172031 4.812076 4 8 0 2.719892 5.928275 5.038333 5 1 0 1.770026 5.751499 5.008541 6 7 0 5.165564 6.084198 1.616188 7 7 0 4.921302 8.146241 2.518978 8 7 0 4.750161 7.190525 3.460049 9 7 0 1.883257 7.714276 8.752760 10 7 0 -0.100702 9.169686 15.948712 11 6 0 5.167458 7.431750 1.436023 12 6 0 4.895171 5.971175 2.902124 13 6 0 4.418460 7.541080 4.817352 14 6 0 2.919767 7.320820 5.137692 15 6 0 2.017159 8.107176 4.122115 16 6 0 1.204389 7.406619 3.225045 17 6 0 0.443664 8.112379 2.303405 18 6 0 0.410591 9.510700 2.296936 19 6 0 1.250629 10.169613 3.163458 20 6 0 2.056181 9.500037 4.038300 21 6 0 2.568445 7.838158 6.474820 22 6 0 2.205174 7.114602 7.599463 23 6 0 1.744223 5.491290 9.353241 24 6 0 1.633763 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086601 6.428558 12.150751 27 6 0 0.735348 6.902412 13.404885 28 6 0 0.556609 8.278247 13.604548 29 6 0 0.734885 9.169364 12.537023 30 6 0 1.085680 8.685213 11.287145 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361692 7.901449 0.481395 33 1 0 4.795011 5.055297 3.466188 34 1 0 1.195818 6.324226 3.179035 35 1 0 -0.316381 10.018558 1.665165 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577279 4.609406 9.956269 38 1 0 1.227759 5.360879 12.019501 39 1 0 0.600400 6.214922 14.232787 40 1 0 0.596771 10.233723 12.693951 41 1 0 1.225612 9.366188 10.455142 42 1 0 4.677847 8.588587 4.957667 43 1 0 5.001609 6.923047 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071466 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457587 4.581192 0.966635 0.000000 6 N 6.836199 5.661353 5.639523 4.209120 4.811281 7 N 6.514052 5.410069 3.636308 4.014066 4.675816 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766688 4.205559 4.229006 10 N 9.355177 14.604253 11.592049 11.725992 11.613396 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566542 5.616407 5.005368 3.049108 3.775153 13 C 4.273853 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045321 2.347293 3.638119 2.787519 2.498044 17 C 6.330693 1.343365 4.104842 4.175088 3.827630 18 C 7.068511 2.372146 3.639330 5.067731 4.830369 19 C 6.705317 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959777 23 C 1.694703 8.395690 6.633327 4.445370 4.352561 24 C 2.561587 8.533876 6.094022 4.903810 4.849484 25 C 3.994698 9.757136 7.091415 6.362677 6.285009 26 C 4.688753 10.839021 8.447846 7.314671 7.206708 27 C 6.067120 12.012625 9.458335 8.653702 8.537783 28 C 6.771413 12.215868 9.308773 9.142331 9.041470 29 C 6.317567 11.273264 8.100341 8.406858 8.332548 30 C 5.007654 10.017590 6.901953 7.022750 6.963898 31 C 8.196017 13.523872 10.550250 10.566911 10.458876 32 H 8.311786 5.796245 5.449356 5.624784 6.165825 33 H 5.002100 5.996646 5.601130 2.745878 3.466134 34 H 4.753199 2.555207 4.535667 2.436507 2.001206 35 H 8.051007 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159723 7.701147 5.218341 5.081490 38 H 4.401324 10.880105 8.836433 7.161362 7.042740 39 H 6.755793 12.872441 10.486158 9.439936 9.309645 40 H 7.151526 11.626063 8.227751 9.036206 8.973984 41 H 4.956442 9.342203 5.957299 6.587408 6.559560 42 H 4.939421 6.225821 2.343432 3.304142 4.062891 43 H 3.918032 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578031 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123629 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061620 16 C 4.475279 3.854998 3.560115 5.577737 12.911366 17 C 5.184797 4.482952 4.553412 6.620053 13.697031 18 C 5.900348 4.717793 5.056473 6.861017 13.665603 19 C 5.866121 4.240664 4.605395 6.137524 12.895297 20 C 5.215634 3.514260 3.595240 5.044302 12.108641 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990604 6.830284 2.306854 7.773969 24 C 8.884563 8.037238 7.014761 1.343506 6.862568 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301926 10.508398 9.462060 3.719418 4.831975 27 C 12.620208 11.729122 10.728537 4.859947 3.508642 28 C 13.029853 11.914606 11.030861 5.061413 2.592649 29 C 12.182519 10.905691 10.120756 4.213868 3.512525 30 C 10.813794 9.585575 8.770744 2.828773 4.834504 31 C 14.433382 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025321 34 H 4.273053 4.199362 3.669169 5.785432 13.146949 35 H 6.747837 5.627423 6.073651 7.770594 14.310374 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676603 3.343991 7.714995 38 H 11.147125 10.566950 9.434996 4.079185 5.631210 39 H 13.417763 12.633824 11.585517 5.824472 3.488062 40 H 12.681058 11.251188 10.572448 4.851355 3.494584 41 H 10.218697 8.839066 8.129409 2.461588 5.654824 42 H 4.204201 2.490411 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571243 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589397 2.570623 1.398610 17 C 4.850756 4.975855 4.737649 3.845886 2.404916 18 C 5.262223 5.745080 5.127857 4.377378 2.807529 19 C 5.081483 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621120 23 C 8.841169 7.195531 5.650440 4.743410 5.855087 24 C 9.039274 7.619399 5.695113 4.798117 5.768092 25 C 10.400924 9.043798 7.012343 6.164793 7.039774 26 C 11.509352 10.012567 8.131281 7.303398 8.254859 27 C 12.774093 11.334871 9.365839 8.561146 9.447980 28 C 13.040303 11.776569 9.626636 8.842445 9.595781 29 C 12.078874 10.971219 8.707086 7.933531 8.578062 30 C 10.736698 9.601396 7.367136 6.560580 7.248410 31 C 14.413015 13.184205 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067666 6.713542 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689704 6.816543 38 H 11.481278 9.846264 8.173420 7.352792 8.398453 39 H 13.641695 12.119752 10.246301 9.451096 10.383329 40 H 12.469289 11.511968 9.159500 8.424865 8.945171 41 H 10.031187 9.057585 6.731268 5.943817 6.505297 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669807 6.089221 5.470137 4.288867 23 C 6.443189 7.632939 8.229561 7.774558 6.664530 24 C 6.548690 7.633810 7.999290 7.380098 6.304284 25 C 7.851819 8.847347 9.090759 8.413261 7.412851 26 C 8.979905 10.010937 10.346703 9.736213 8.728455 27 C 10.203105 11.171032 11.414691 10.762293 9.809443 28 C 10.436160 11.302925 11.375515 10.633687 9.759845 29 C 9.488974 10.292180 10.250905 9.440880 8.607174 30 C 8.163722 9.024850 9.053233 8.259840 7.358775 31 C 11.795118 12.613643 12.624018 11.864161 11.041692 32 H 5.005561 5.248924 5.513555 5.407298 5.112089 33 H 4.298771 5.443532 6.359317 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298824 8.492482 9.167837 8.784355 7.692203 38 H 9.029288 10.128578 10.602690 10.077398 9.028758 39 H 11.088522 12.080359 12.383970 11.772528 10.809201 40 H 9.900600 10.605989 10.423787 9.553111 8.808431 41 H 7.490972 8.284582 8.200089 7.335855 6.471755 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161621 3.791413 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228426 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644907 7.241355 8.686907 34 H 3.877925 4.602573 6.254226 6.589412 7.958678 35 H 6.017404 7.071570 9.156897 8.892208 9.919482 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219151 4.854649 2.718949 2.747663 2.166344 39 H 8.166648 6.883727 5.063788 4.656661 3.406818 40 H 6.950094 6.186249 5.913346 4.627141 3.406991 41 H 4.470015 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125396 5.930432 7.121787 43 H 2.774476 3.498904 5.240923 5.406959 6.719446 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514778 13.762911 13.980270 12.975096 11.647438 33 H 9.542525 10.893594 11.451542 10.755938 9.386309 34 H 8.972988 10.252529 10.626294 9.791793 8.445582 35 H 11.171570 12.191699 12.097093 10.955527 9.814585 36 H 6.257556 7.326545 7.312980 6.216656 4.919297 37 H 2.892374 4.226071 5.273718 5.306895 4.315682 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324856 9.473224 9.583813 8.563345 7.278413 43 H 7.728780 8.978035 9.337702 8.526208 7.202059 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012836 5.207629 3.827117 0.000000 35 H 13.300734 6.174462 7.348740 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606349 10.720661 7.257670 7.001216 10.079052 38 H 4.580096 12.516860 9.272423 8.892856 11.458211 39 H 2.671814 14.649746 11.612887 11.070316 13.162570 40 H 2.675402 13.315048 11.383889 10.304206 11.068615 41 H 4.599145 10.896249 8.953763 7.886454 8.948017 42 H 10.905728 4.580045 3.836974 4.518339 6.150423 43 H 10.711543 5.130924 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615603 2.223466 0.000000 39 H 8.329293 4.671250 2.453895 0.000000 40 H 6.537294 6.331607 4.959600 4.303347 0.000000 41 H 4.105429 4.795782 4.299968 4.959029 2.482000 42 H 2.687251 7.101650 8.496511 10.406138 8.900098 43 H 3.322580 6.073734 7.688780 9.800071 9.057599 41 42 43 41 H 0.000000 42 H 6.537953 0.000000 43 H 6.687913 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350458469 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000039 -0.000022 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1784 1280. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2393 1531. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000366 -0.000000017 -0.000000029 2 9 -0.000000767 -0.000000178 0.000000362 3 9 -0.000000573 0.000000148 -0.000000045 4 8 -0.000000070 0.000000103 -0.000000113 5 1 -0.000000081 -0.000000011 0.000000022 6 7 -0.000000597 0.000000440 -0.000000467 7 7 -0.000000694 0.000000397 -0.000000384 8 7 -0.000000457 0.000000362 -0.000000385 9 7 0.000000246 -0.000000073 0.000000071 10 7 0.000001133 -0.000000426 0.000000347 11 6 -0.000000777 0.000000430 -0.000000435 12 6 -0.000000396 0.000000381 -0.000000425 13 6 -0.000000300 0.000000288 -0.000000334 14 6 -0.000000227 0.000000112 -0.000000125 15 6 -0.000000449 0.000000005 0.000000040 16 6 -0.000000520 -0.000000042 0.000000126 17 6 -0.000000727 -0.000000093 0.000000261 18 6 -0.000000889 -0.000000129 0.000000286 19 6 -0.000000851 -0.000000014 0.000000162 20 6 -0.000000638 0.000000033 0.000000040 21 6 -0.000000088 0.000000051 -0.000000056 22 6 0.000000148 -0.000000021 0.000000000 23 6 0.000000589 -0.000000081 0.000000019 24 6 0.000000501 -0.000000115 0.000000044 25 6 0.000000634 -0.000000188 0.000000125 26 6 0.000000897 -0.000000213 0.000000115 27 6 0.000001028 -0.000000330 0.000000176 28 6 0.000000897 -0.000000317 0.000000225 29 6 0.000000642 -0.000000238 0.000000198 30 6 0.000000513 -0.000000218 0.000000160 31 6 0.000001000 -0.000000337 0.000000390 32 1 -0.000000965 0.000000480 -0.000000457 33 1 -0.000000214 0.000000355 -0.000000426 34 1 -0.000000397 -0.000000042 0.000000118 35 1 -0.000001027 -0.000000183 0.000000406 36 1 -0.000000195 0.000000065 -0.000000034 37 1 0.000000779 -0.000000108 0.000000019 38 1 0.000000989 -0.000000191 0.000000098 39 1 0.000001213 -0.000000313 0.000000213 40 1 0.000000535 -0.000000271 0.000000283 41 1 0.000000311 -0.000000171 0.000000173 42 1 -0.000000395 0.000000327 -0.000000344 43 1 -0.000000127 0.000000343 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001213 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000009 Search for a local minimum. Step number 83 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 83 DE= 6.03D-10 DEPred=-1.46D-11 R=-4.13D+01 Trust test=-4.13D+01 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00084 0.00362 0.00466 0.00486 0.00874 Eigenvalues --- 0.01236 0.01511 0.01534 0.01709 0.01788 Eigenvalues --- 0.01820 0.01876 0.01954 0.02020 0.02059 Eigenvalues --- 0.02064 0.02080 0.02127 0.02133 0.02164 Eigenvalues --- 0.02170 0.02179 0.02201 0.02208 0.02281 Eigenvalues --- 0.02293 0.02337 0.02429 0.02484 0.02506 Eigenvalues --- 0.02564 0.03785 0.04650 0.04926 0.05148 Eigenvalues --- 0.05510 0.06149 0.06406 0.07269 0.07414 Eigenvalues --- 0.07848 0.08210 0.09477 0.12605 0.12898 Eigenvalues --- 0.15510 0.15560 0.15806 0.15920 0.15972 Eigenvalues --- 0.15993 0.16003 0.16007 0.16023 0.16113 Eigenvalues --- 0.16221 0.16649 0.19066 0.20535 0.22037 Eigenvalues --- 0.22642 0.22927 0.23191 0.23320 0.23676 Eigenvalues --- 0.23876 0.24388 0.24605 0.24781 0.24905 Eigenvalues --- 0.25070 0.25167 0.25482 0.25829 0.26026 Eigenvalues --- 0.27106 0.28388 0.31878 0.33405 0.34035 Eigenvalues --- 0.34379 0.34624 0.34965 0.35212 0.35318 Eigenvalues --- 0.35358 0.35385 0.35457 0.35545 0.35687 Eigenvalues --- 0.35870 0.35935 0.36347 0.36588 0.39544 Eigenvalues --- 0.40206 0.40647 0.41097 0.41746 0.42387 Eigenvalues --- 0.43213 0.43703 0.44576 0.45362 0.45613 Eigenvalues --- 0.46204 0.46486 0.46657 0.46936 0.48968 Eigenvalues --- 0.49360 0.50664 0.51505 0.52086 0.52166 Eigenvalues --- 0.53172 0.53891 0.54483 0.55851 0.56572 Eigenvalues --- 0.59911 0.65755 1.26328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-5.23271576D-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= 8.37729188D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 -0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40450 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94748 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06306 0.00000 0.00000 0.00001 0.00001 -3.06305 D80 0.07793 0.00000 0.00000 0.00001 0.00001 0.07794 D81 0.09102 0.00000 0.00000 0.00001 0.00001 0.09103 D82 -3.05118 0.00000 0.00000 0.00001 0.00001 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 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=-1.721335D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184795 5.343186 7.723524 2 9 0 -0.332773 7.422845 1.451163 3 9 0 2.956459 10.172031 4.812076 4 8 0 2.719889 5.928275 5.038332 5 1 0 1.770023 5.751500 5.008540 6 7 0 5.165563 6.084196 1.616190 7 7 0 4.921303 8.146239 2.518979 8 7 0 4.750161 7.190522 3.460050 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100701 9.169685 15.948713 11 6 0 5.167459 7.431748 1.436024 12 6 0 4.895169 5.971173 2.902125 13 6 0 4.418460 7.541079 4.817353 14 6 0 2.919766 7.320820 5.137692 15 6 0 2.017159 8.107177 4.122114 16 6 0 1.204390 7.406621 3.225044 17 6 0 0.443665 8.112382 2.303403 18 6 0 0.410594 9.510704 2.296935 19 6 0 1.250632 10.169615 3.163457 20 6 0 2.056183 9.500038 4.038300 21 6 0 2.568444 7.838159 6.474820 22 6 0 2.205173 7.114602 7.599463 23 6 0 1.744221 5.491290 9.353240 24 6 0 1.633762 6.831453 9.734282 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086611 6.428558 12.150753 27 6 0 0.735358 6.902412 13.404887 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734876 9.169363 12.537021 30 6 0 1.085671 8.685213 11.287143 31 6 0 0.194129 8.770668 14.897387 32 1 0 5.361694 7.901446 0.481396 33 1 0 4.795008 5.055295 3.466189 34 1 0 1.195817 6.324228 3.179033 35 1 0 -0.316377 10.018562 1.665163 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577275 4.609406 9.956269 38 1 0 1.227777 5.360881 12.019505 39 1 0 0.600418 6.214923 14.232791 40 1 0 0.596754 10.233721 12.693947 41 1 0 1.225595 9.366187 10.455138 42 1 0 4.677847 8.588584 4.957668 43 1 0 5.001607 6.923045 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071467 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836198 5.661353 5.639523 4.209120 4.811281 7 N 6.514052 5.410069 3.636308 4.014066 4.675816 8 N 5.307632 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636036 4.766688 4.205559 4.229006 10 N 9.355177 14.604256 11.592049 11.725992 11.613397 11 C 7.265743 5.500260 4.878053 4.607348 5.208520 12 C 5.566541 5.616406 5.005368 3.049108 3.775153 13 C 4.273853 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045322 2.347293 3.638119 2.787519 2.498044 17 C 6.330694 1.343365 4.104842 4.175088 3.827631 18 C 7.068512 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395692 6.633327 4.445370 4.352562 24 C 2.561587 8.533878 6.094021 4.903810 4.849485 25 C 3.994698 9.757138 7.091415 6.362677 6.285010 26 C 4.688753 10.839027 8.447846 7.314671 7.206710 27 C 6.067120 12.012631 9.458335 8.653702 8.537785 28 C 6.771412 12.215871 9.308774 9.142331 9.041470 29 C 6.317567 11.273263 8.100342 8.406858 8.332547 30 C 5.007654 10.017588 6.901954 7.022750 6.963897 31 C 8.196017 13.523875 10.550250 10.566911 10.458877 32 H 8.311786 5.796245 5.449357 5.624785 6.165825 33 H 5.002099 5.996646 5.601130 2.745878 3.466134 34 H 4.753200 2.555207 4.535667 2.436507 2.001206 35 H 8.051008 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159725 7.701147 5.218341 5.081491 38 H 4.401324 10.880113 8.836432 7.161362 7.042743 39 H 6.755793 12.872449 10.486157 9.439936 9.309648 40 H 7.151526 11.626059 8.227752 9.036206 8.973982 41 H 4.956442 9.342198 5.957300 6.587407 6.559557 42 H 4.939421 6.225820 2.343432 3.304142 4.062891 43 H 3.918031 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061621 16 C 4.475278 3.854998 3.560115 5.577738 12.911368 17 C 5.184797 4.482952 4.553412 6.620054 13.697033 18 C 5.900348 4.717793 5.056473 6.861018 13.665605 19 C 5.866121 4.240664 4.605395 6.137525 12.895299 20 C 5.215634 3.514260 3.595240 5.044302 12.108643 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990603 6.830283 2.306854 7.773969 24 C 8.884562 8.037238 7.014761 1.343506 6.862568 25 C 10.305959 9.343188 8.376690 2.437962 5.390933 26 C 11.301923 10.508395 9.462057 3.719418 4.831976 27 C 12.620206 11.729120 10.728534 4.859946 3.508643 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182520 10.905692 10.120757 4.213868 3.512525 30 C 10.813795 9.585577 8.770746 2.828773 4.834504 31 C 14.433381 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273053 4.199362 3.669168 5.785433 13.146951 35 H 6.747837 5.627423 6.073651 7.770595 14.310378 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198246 8.888475 7.676603 3.343991 7.714995 38 H 11.147121 10.566946 9.434991 4.079184 5.631210 39 H 13.417760 12.633821 11.585513 5.824472 3.488062 40 H 12.681061 11.251191 10.572451 4.851355 3.494584 41 H 10.218700 8.839070 8.129412 2.461589 5.654825 42 H 4.204201 2.490410 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571242 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975854 4.737649 3.845886 2.404916 18 C 5.262223 5.745080 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580595 2.571670 3.621120 23 C 8.841168 7.195530 5.650439 4.743410 5.855087 24 C 9.039273 7.619398 5.695112 4.798117 5.768093 25 C 10.400923 9.043797 7.012342 6.164793 7.039775 26 C 11.509350 10.012564 8.131278 7.303397 8.254861 27 C 12.774091 11.334869 9.365836 8.561146 9.447982 28 C 13.040302 11.776568 9.626636 8.842445 9.595782 29 C 12.078875 10.971220 8.707087 7.933531 8.578062 30 C 10.736700 9.601397 7.367137 6.560581 7.248410 31 C 14.413015 13.184205 10.998361 10.236347 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067666 6.713542 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672325 37 H 9.666933 7.913518 6.563192 5.689704 6.816543 38 H 11.481274 9.846260 8.173415 7.352791 8.398455 39 H 13.641692 12.119748 10.246297 9.451096 10.383331 40 H 12.469292 11.511971 9.159503 8.424866 8.945170 41 H 10.031190 9.057588 6.731272 5.943818 6.505296 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089222 5.470137 4.288867 23 C 6.443190 7.632940 8.229562 7.774559 6.664531 24 C 6.548692 7.633812 7.999292 7.380099 6.304284 25 C 7.851820 8.847349 9.090761 8.413262 7.412852 26 C 8.979909 10.010942 10.346708 9.736216 8.728457 27 C 10.203109 11.171037 11.414695 10.762296 9.809444 28 C 10.436161 11.302927 11.375517 10.633689 9.759847 29 C 9.488974 10.292179 10.250904 9.440880 8.607175 30 C 8.163721 9.024849 9.053232 8.259839 7.358775 31 C 11.795119 12.613645 12.624021 11.864163 11.041693 32 H 5.005560 5.248924 5.513555 5.407298 5.112090 33 H 4.298770 5.443532 6.359317 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298825 8.492483 9.167839 8.784356 7.692203 38 H 9.029293 10.128585 10.602697 10.077402 9.028760 39 H 11.088527 12.080365 12.383976 11.772532 10.809203 40 H 9.900598 10.605986 10.423784 9.553110 8.808431 41 H 7.490969 8.284578 8.200085 7.335853 6.471754 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546467 4.968245 3.758878 2.422719 30 C 5.106327 4.161621 3.791413 2.479558 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664095 5.294521 6.644905 7.241354 8.686905 34 H 3.877925 4.602574 6.254228 6.589413 7.958680 35 H 6.017404 7.071571 9.156898 8.892210 9.919485 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219150 4.854648 2.718949 2.747662 2.166344 39 H 8.166648 6.883727 5.063788 4.656661 3.406818 40 H 6.950095 6.186250 5.913346 4.627141 3.406991 41 H 4.470016 3.766177 4.061770 2.666666 2.147617 42 H 2.704528 3.907151 6.125395 5.930431 7.121786 43 H 2.774475 3.498903 5.240921 5.406957 6.719444 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514776 13.762909 13.980270 12.975097 11.647439 33 H 9.542522 10.893591 11.451540 10.755939 9.386310 34 H 8.972991 10.252532 10.626295 9.791792 8.445581 35 H 11.171576 12.191705 12.097096 10.955526 9.814584 36 H 6.257555 7.326545 7.312980 6.216657 4.919298 37 H 2.892374 4.226071 5.273718 5.306894 4.315681 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324853 9.473221 9.583812 8.563348 7.278415 43 H 7.728775 8.978030 9.337701 8.526210 7.202061 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012837 5.207628 3.827117 0.000000 35 H 13.300737 6.174462 7.348740 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833236 37 H 6.606349 10.720660 7.257669 7.001217 10.079054 38 H 4.580096 12.516856 9.272418 8.892862 11.458219 39 H 2.671814 14.649743 11.612883 11.070321 13.162578 40 H 2.675402 13.315050 11.383891 10.304203 11.068612 41 H 4.599145 10.896252 8.953765 7.886451 8.948013 42 H 10.905728 4.580045 3.836975 4.518339 6.150423 43 H 10.711542 5.130924 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615602 2.223467 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537295 6.331606 4.959601 4.303347 0.000000 41 H 4.105430 4.795781 4.299968 4.959029 2.482000 42 H 2.687251 7.101649 8.496505 10.406133 8.900102 43 H 3.322580 6.073733 7.688772 9.800065 9.057603 41 42 43 41 H 0.000000 42 H 6.537958 0.000000 43 H 6.687919 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350114271 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000008 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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2047 750. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1139. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 945 573. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000004 -0.000000060 2 9 -0.000000785 -0.000000189 0.000000345 3 9 -0.000000637 0.000000093 -0.000000103 4 8 -0.000000086 0.000000097 -0.000000117 5 1 -0.000000066 -0.000000007 0.000000025 6 7 -0.000000600 0.000000441 -0.000000449 7 7 -0.000000697 0.000000405 -0.000000393 8 7 -0.000000454 0.000000344 -0.000000382 9 7 0.000000253 -0.000000056 0.000000030 10 7 0.000001127 -0.000000419 0.000000365 11 6 -0.000000775 0.000000433 -0.000000440 12 6 -0.000000395 0.000000373 -0.000000431 13 6 -0.000000296 0.000000303 -0.000000321 14 6 -0.000000227 0.000000097 -0.000000105 15 6 -0.000000473 0.000000100 0.000000019 16 6 -0.000000499 -0.000000053 0.000000156 17 6 -0.000000728 -0.000000133 0.000000253 18 6 -0.000000876 -0.000000069 0.000000293 19 6 -0.000000794 -0.000000082 0.000000224 20 6 -0.000000610 0.000000073 0.000000058 21 6 -0.000000094 0.000000072 -0.000000050 22 6 0.000000160 -0.000000011 -0.000000036 23 6 0.000000590 -0.000000091 0.000000030 24 6 0.000000491 -0.000000122 0.000000086 25 6 0.000000634 -0.000000168 0.000000120 26 6 0.000000884 -0.000000212 0.000000144 27 6 0.000001006 -0.000000247 0.000000204 28 6 0.000000888 -0.000000292 0.000000253 29 6 0.000000638 -0.000000289 0.000000262 30 6 0.000000507 -0.000000198 0.000000196 31 6 0.000001042 -0.000000395 0.000000244 32 1 -0.000000966 0.000000480 -0.000000455 33 1 -0.000000212 0.000000365 -0.000000431 34 1 -0.000000398 -0.000000045 0.000000113 35 1 -0.000001044 -0.000000179 0.000000396 36 1 -0.000000193 0.000000042 -0.000000036 37 1 0.000000774 -0.000000133 0.000000038 38 1 0.000000986 -0.000000210 0.000000092 39 1 0.000001211 -0.000000311 0.000000194 40 1 0.000000546 -0.000000293 0.000000273 41 1 0.000000319 -0.000000170 0.000000169 42 1 -0.000000398 0.000000315 -0.000000347 43 1 -0.000000127 0.000000346 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001211 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000012 Search for a local minimum. Step number 84 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 84 Trust test= 0.00D+00 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00085 0.00353 0.00463 0.00482 0.00879 Eigenvalues --- 0.01238 0.01512 0.01534 0.01708 0.01788 Eigenvalues --- 0.01821 0.01874 0.01963 0.02021 0.02060 Eigenvalues --- 0.02064 0.02079 0.02127 0.02133 0.02162 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02338 0.02429 0.02484 0.02506 Eigenvalues --- 0.02565 0.03782 0.04651 0.04928 0.05143 Eigenvalues --- 0.05511 0.06154 0.06404 0.07265 0.07409 Eigenvalues --- 0.07841 0.08212 0.09480 0.12596 0.12854 Eigenvalues --- 0.15485 0.15574 0.15816 0.15920 0.15974 Eigenvalues --- 0.15992 0.16003 0.16007 0.16024 0.16113 Eigenvalues --- 0.16220 0.16610 0.19071 0.20606 0.22039 Eigenvalues --- 0.22643 0.22932 0.23191 0.23313 0.23674 Eigenvalues --- 0.23877 0.24388 0.24599 0.24788 0.24906 Eigenvalues --- 0.25070 0.25163 0.25487 0.25829 0.26022 Eigenvalues --- 0.27115 0.28400 0.31872 0.33408 0.34074 Eigenvalues --- 0.34385 0.34625 0.34964 0.35213 0.35317 Eigenvalues --- 0.35358 0.35384 0.35457 0.35545 0.35687 Eigenvalues --- 0.35867 0.35934 0.36375 0.36580 0.39557 Eigenvalues --- 0.40218 0.40638 0.41114 0.41747 0.42386 Eigenvalues --- 0.43163 0.43716 0.44583 0.45355 0.45587 Eigenvalues --- 0.46197 0.46478 0.46660 0.46921 0.48970 Eigenvalues --- 0.49382 0.50644 0.51517 0.52091 0.52147 Eigenvalues --- 0.53156 0.53891 0.54492 0.55871 0.56583 Eigenvalues --- 0.59921 0.65803 1.26328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.82296070D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.51784345D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 -0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 -0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00003 -0.00003 -3.06308 D80 0.07794 -0.00000 0.00000 -0.00003 -0.00003 0.07791 D81 0.09103 -0.00000 0.00000 -0.00003 -0.00003 0.09100 D82 -3.05117 -0.00000 0.00000 -0.00003 -0.00003 -3.05120 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.882596D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184804 5.343186 7.723525 2 9 0 -0.332775 7.422829 1.451167 3 9 0 2.956450 10.172031 4.812074 4 8 0 2.719898 5.928275 5.038334 5 1 0 1.770032 5.751496 5.008543 6 7 0 5.165566 6.084205 1.616187 7 7 0 4.921300 8.146247 2.518977 8 7 0 4.750162 7.190530 3.460048 9 7 0 1.883258 7.714275 8.752761 10 7 0 -0.100703 9.169688 15.948712 11 6 0 5.167457 7.431757 1.436022 12 6 0 4.895174 5.971181 2.902123 13 6 0 4.418461 7.541085 4.817351 14 6 0 2.919769 7.320821 5.137693 15 6 0 2.017158 8.107174 4.122115 16 6 0 1.204390 7.406613 3.225047 17 6 0 0.443661 8.112370 2.303406 18 6 0 0.410584 9.510691 2.296937 19 6 0 1.250620 10.169607 3.163457 20 6 0 2.056175 9.500034 4.038300 21 6 0 2.568446 7.838159 6.474821 22 6 0 2.205177 7.114602 7.599464 23 6 0 1.744227 5.491289 9.353242 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086577 6.428556 12.150745 27 6 0 0.735323 6.902410 13.404879 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734910 9.169367 12.537028 30 6 0 1.085705 8.685216 11.287151 31 6 0 0.194128 8.770670 14.897385 32 1 0 5.361688 7.901455 0.481393 33 1 0 4.795017 5.055302 3.466188 34 1 0 1.195822 6.324219 3.179037 35 1 0 -0.316390 10.018547 1.665166 36 1 0 2.580950 8.914993 6.606243 37 1 0 1.577287 4.609405 9.956271 38 1 0 1.227713 5.360875 12.019491 39 1 0 0.600356 6.214919 14.232776 40 1 0 0.596814 10.233728 12.693960 41 1 0 1.225655 9.366192 10.455152 42 1 0 4.677845 8.588593 4.957666 43 1 0 5.001612 6.923055 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836200 5.661352 5.639522 4.209120 4.811281 7 N 6.514053 5.410069 3.636307 4.014067 4.675817 8 N 5.307634 5.470449 3.732924 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229006 10 N 9.355178 14.604251 11.592048 11.725992 11.613397 11 C 7.265745 5.500260 4.878051 4.607348 5.208520 12 C 5.566543 5.616405 5.005367 3.049108 3.775152 13 C 4.273855 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787518 2.498044 17 C 6.330691 1.343365 4.104842 4.175087 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830368 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891753 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395687 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094022 4.903810 4.849484 25 C 3.994698 9.757134 7.091415 6.362677 6.285009 26 C 4.688753 10.839009 8.447848 7.314671 7.206704 27 C 6.067121 12.012614 9.458336 8.653702 8.537780 28 C 6.771413 12.215867 9.308772 9.142331 9.041470 29 C 6.317567 11.273271 8.100339 8.406858 8.332551 30 C 5.007655 10.017598 6.901951 7.022750 6.963902 31 C 8.196018 13.523871 10.550249 10.566912 10.458876 32 H 8.311787 5.796245 5.449356 5.624785 6.165825 33 H 5.002101 5.996645 5.601130 2.745878 3.466133 34 H 4.753198 2.555208 4.535667 2.436507 2.001205 35 H 8.051006 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106648 2.222654 3.376111 3.635649 37 H 2.427481 9.159720 7.701147 5.218341 5.081489 38 H 4.401324 10.880085 8.836437 7.161362 7.042733 39 H 6.755793 12.872424 10.486160 9.439936 9.309640 40 H 7.151526 11.626077 8.227747 9.036206 8.973989 41 H 4.956443 9.342221 5.957294 6.587408 6.559567 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376277 15 C 4.503837 3.317472 2.957682 4.649212 12.061619 16 C 4.475277 3.854999 3.560115 5.577736 12.911365 17 C 5.184796 4.482953 4.553412 6.620052 13.697030 18 C 5.900346 4.717793 5.056473 6.861016 13.665601 19 C 5.866119 4.240663 4.605394 6.137523 12.895295 20 C 5.215633 3.514259 3.595240 5.044301 12.108640 21 C 5.781669 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480514 7.990605 6.830285 2.306854 7.773970 24 C 8.884564 8.037239 7.014763 1.343506 6.862568 25 C 10.305961 9.343189 8.376692 2.437962 5.390933 26 C 11.301931 10.508403 9.462066 3.719419 4.831975 27 C 12.620212 11.729126 10.728542 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182516 10.905686 10.120752 4.213867 3.512525 30 C 10.813790 9.585570 8.770740 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595175 14.025322 34 H 4.273052 4.199363 3.669168 5.785432 13.146949 35 H 6.747836 5.627423 6.073650 7.770593 14.310372 36 H 6.292397 4.772206 4.192588 2.556567 9.723058 37 H 9.198248 8.888477 7.676605 3.343991 7.714997 38 H 11.147135 10.566960 9.435007 4.079186 5.631210 39 H 13.417770 12.633831 11.585525 5.824473 3.488062 40 H 12.681052 11.251179 10.572440 4.851354 3.494584 41 H 10.218690 8.839057 8.129399 2.461586 5.654824 42 H 4.204201 2.490410 2.050041 4.793422 11.998970 43 H 3.981911 3.228107 2.077921 4.571245 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262222 5.745079 5.127857 4.377378 2.807529 19 C 5.081482 5.565774 4.436182 3.846979 2.400049 20 C 4.552987 4.669434 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841170 7.195532 5.650442 4.743410 5.855086 24 C 9.039274 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043799 7.012344 6.164793 7.039773 26 C 11.509357 10.012573 8.131288 7.303399 8.254856 27 C 12.774097 11.334876 9.365844 8.561147 9.447977 28 C 13.040303 11.776570 9.626637 8.842445 9.595780 29 C 12.078870 10.971216 8.707081 7.933530 8.578064 30 C 10.736694 9.601392 7.367130 6.560579 7.248412 31 C 14.413015 13.184206 10.998362 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067666 6.713541 6.204265 5.459752 3.890423 36 H 5.968349 5.267083 2.909330 2.193814 2.672326 37 H 9.666935 7.913520 6.563194 5.689704 6.816542 38 H 11.481287 9.846275 8.173433 7.352794 8.398448 39 H 13.641702 12.119759 10.246310 9.451097 10.383325 40 H 12.469282 11.511962 9.159491 8.424863 8.945174 41 H 10.031179 9.057577 6.731257 5.943815 6.505302 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990837 4.258808 2.993474 22 C 4.496929 5.669807 6.089220 5.470136 4.288867 23 C 6.443187 7.632936 8.229559 7.774557 6.664530 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851818 8.847345 9.090757 8.413259 7.412850 26 C 8.979898 10.010927 10.346694 9.736207 8.728452 27 C 10.203099 11.171024 11.414682 10.762287 9.809440 28 C 10.436159 11.302923 11.375513 10.633685 9.759844 29 C 9.488978 10.292186 10.250910 9.440883 8.607175 30 C 8.163727 9.024857 9.053240 8.259843 7.358776 31 C 11.795116 12.613641 12.624016 11.864159 11.041691 32 H 5.005560 5.248924 5.513554 5.407297 5.112089 33 H 4.298769 5.443530 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898283 2.685516 37 H 7.298822 8.492479 9.167835 8.784354 7.692202 38 H 9.029277 10.128562 10.602676 10.077388 9.028754 39 H 11.088512 12.080346 12.383957 11.772520 10.809197 40 H 9.900608 10.606000 10.423798 9.553118 8.808433 41 H 7.490982 8.284596 8.200103 7.335864 6.471759 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471810 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879505 10.032860 11.374716 33 H 4.664095 5.294522 6.644909 7.241357 8.686908 34 H 3.877925 4.602573 6.254225 6.589410 7.958677 35 H 6.017404 7.071569 9.156894 8.892206 9.919480 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940846 38 H 6.219153 4.854651 2.718948 2.747663 2.166344 39 H 8.166650 6.883728 5.063787 4.656661 3.406818 40 H 6.950092 6.186248 5.913348 4.627141 3.406991 41 H 4.470012 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240925 5.406961 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514783 13.762915 13.980270 12.975092 11.647434 33 H 9.542531 10.893600 11.451543 10.755935 9.386306 34 H 8.972980 10.252522 10.626293 9.791798 8.445587 35 H 11.171559 12.191689 12.097091 10.955534 9.814593 36 H 6.257557 7.326546 7.312979 6.216653 4.919294 37 H 2.892374 4.226071 5.273720 5.306897 4.315684 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324864 9.473231 9.583813 8.563339 7.278406 43 H 7.728791 8.978044 9.337703 8.526201 7.202051 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012835 5.207629 3.827116 0.000000 35 H 13.300731 6.174461 7.348739 4.269267 0.000000 36 H 8.629067 6.802466 5.446031 4.514025 5.833237 37 H 6.606351 10.720662 7.257671 7.001214 10.079050 38 H 4.580096 12.516868 9.272434 8.892844 11.458194 39 H 2.671814 14.649752 11.612895 11.070306 13.162554 40 H 2.675402 13.315040 11.383883 10.304214 11.068629 41 H 4.599145 10.896241 8.953755 7.886465 8.948034 42 H 10.905728 4.580045 3.836975 4.518339 6.150423 43 H 10.711544 5.130924 2.772921 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615607 2.223463 0.000000 39 H 8.329295 4.671249 2.453895 0.000000 40 H 6.537290 6.331609 4.959600 4.303347 0.000000 41 H 4.105423 4.795784 4.299968 4.959029 2.482000 42 H 2.687250 7.101651 8.496526 10.406148 8.900086 43 H 3.322580 6.073737 7.688799 9.800085 9.057587 41 42 43 41 H 0.000000 42 H 6.537938 0.000000 43 H 6.687898 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350891729 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000027 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3222. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 2915 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3222. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3208 998. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000368 -0.000000027 -0.000000027 2 9 -0.000000754 -0.000000166 0.000000374 3 9 -0.000000556 0.000000148 -0.000000046 4 8 -0.000000112 0.000000073 -0.000000098 5 1 -0.000000036 -0.000000002 0.000000023 6 7 -0.000000585 0.000000419 -0.000000461 7 7 -0.000000716 0.000000374 -0.000000404 8 7 -0.000000445 0.000000349 -0.000000357 9 7 0.000000255 -0.000000087 0.000000052 10 7 0.000001130 -0.000000421 0.000000365 11 6 -0.000000765 0.000000469 -0.000000445 12 6 -0.000000414 0.000000389 -0.000000438 13 6 -0.000000293 0.000000280 -0.000000319 14 6 -0.000000218 0.000000154 -0.000000126 15 6 -0.000000449 -0.000000009 0.000000055 16 6 -0.000000536 -0.000000017 0.000000100 17 6 -0.000000731 -0.000000121 0.000000254 18 6 -0.000000892 -0.000000157 0.000000274 19 6 -0.000000837 0.000000035 0.000000164 20 6 -0.000000665 0.000000012 0.000000055 21 6 -0.000000092 0.000000018 -0.000000059 22 6 0.000000148 0.000000020 -0.000000007 23 6 0.000000591 -0.000000084 0.000000015 24 6 0.000000482 -0.000000104 0.000000052 25 6 0.000000639 -0.000000189 0.000000132 26 6 0.000000894 -0.000000224 0.000000114 27 6 0.000001030 -0.000000306 0.000000200 28 6 0.000000894 -0.000000318 0.000000242 29 6 0.000000628 -0.000000238 0.000000212 30 6 0.000000516 -0.000000214 0.000000163 31 6 0.000001011 -0.000000358 0.000000334 32 1 -0.000000964 0.000000478 -0.000000460 33 1 -0.000000216 0.000000365 -0.000000423 34 1 -0.000000398 -0.000000028 0.000000121 35 1 -0.000001032 -0.000000183 0.000000408 36 1 -0.000000188 0.000000061 -0.000000043 37 1 0.000000781 -0.000000112 0.000000020 38 1 0.000000996 -0.000000185 0.000000100 39 1 0.000001219 -0.000000308 0.000000203 40 1 0.000000533 -0.000000282 0.000000277 41 1 0.000000304 -0.000000173 0.000000169 42 1 -0.000000389 0.000000320 -0.000000345 43 1 -0.000000134 0.000000350 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001219 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000050 RMS 0.000000013 Search for a local minimum. Step number 85 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 85 DE= 7.73D-12 DEPred=-1.88D-12 R=-4.11D+00 Trust test=-4.11D+00 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00355 0.00466 0.00485 0.00874 Eigenvalues --- 0.01236 0.01513 0.01534 0.01709 0.01788 Eigenvalues --- 0.01821 0.01877 0.01958 0.02021 0.02059 Eigenvalues --- 0.02064 0.02081 0.02127 0.02133 0.02165 Eigenvalues --- 0.02170 0.02179 0.02201 0.02208 0.02284 Eigenvalues --- 0.02295 0.02338 0.02429 0.02484 0.02506 Eigenvalues --- 0.02565 0.03787 0.04649 0.04926 0.05156 Eigenvalues --- 0.05510 0.06147 0.06403 0.07268 0.07412 Eigenvalues --- 0.07847 0.08211 0.09478 0.12605 0.12887 Eigenvalues --- 0.15510 0.15566 0.15812 0.15919 0.15973 Eigenvalues --- 0.15993 0.16003 0.16007 0.16023 0.16113 Eigenvalues --- 0.16221 0.16647 0.19068 0.20556 0.22038 Eigenvalues --- 0.22643 0.22929 0.23194 0.23313 0.23674 Eigenvalues --- 0.23877 0.24387 0.24604 0.24785 0.24905 Eigenvalues --- 0.25070 0.25164 0.25490 0.25830 0.26039 Eigenvalues --- 0.27110 0.28397 0.31875 0.33407 0.34052 Eigenvalues --- 0.34381 0.34624 0.34963 0.35212 0.35318 Eigenvalues --- 0.35358 0.35386 0.35457 0.35546 0.35687 Eigenvalues --- 0.35869 0.35935 0.36356 0.36586 0.39556 Eigenvalues --- 0.40209 0.40660 0.41108 0.41746 0.42387 Eigenvalues --- 0.43180 0.43713 0.44580 0.45359 0.45596 Eigenvalues --- 0.46200 0.46490 0.46661 0.46937 0.48968 Eigenvalues --- 0.49370 0.50645 0.51522 0.52090 0.52155 Eigenvalues --- 0.53181 0.53902 0.54504 0.55881 0.56588 Eigenvalues --- 0.59914 0.65776 1.26333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.07882449D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.30941316D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 -0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06308 0.00000 0.00000 0.00004 0.00004 -3.06304 D80 0.07791 0.00000 0.00000 0.00004 0.00004 0.07795 D81 0.09100 0.00000 0.00000 0.00004 0.00004 0.09104 D82 -3.05120 0.00000 0.00000 0.00004 0.00004 -3.05116 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.351409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184792 5.343186 7.723523 2 9 0 -0.332772 7.422851 1.451160 3 9 0 2.956463 10.172030 4.812077 4 8 0 2.719886 5.928275 5.038332 5 1 0 1.770019 5.751502 5.008539 6 7 0 5.165562 6.084193 1.616190 7 7 0 4.921305 8.146236 2.518980 8 7 0 4.750160 7.190520 3.460050 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100700 9.169684 15.948714 11 6 0 5.167460 7.431745 1.436025 12 6 0 4.895167 5.971170 2.902126 13 6 0 4.418459 7.541076 4.817354 14 6 0 2.919765 7.320820 5.137692 15 6 0 2.017160 8.107179 4.122114 16 6 0 1.204390 7.406624 3.225043 17 6 0 0.443667 8.112386 2.303401 18 6 0 0.410597 9.510708 2.296934 19 6 0 1.250636 10.169618 3.163457 20 6 0 2.056185 9.500039 4.038300 21 6 0 2.568443 7.838158 6.474820 22 6 0 2.205171 7.114602 7.599463 23 6 0 1.744218 5.491290 9.353240 24 6 0 1.633762 6.831453 9.734282 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086623 6.428559 12.150756 27 6 0 0.735371 6.902413 13.404890 28 6 0 0.556610 8.278246 13.604549 29 6 0 0.734864 9.169362 12.537019 30 6 0 1.085659 8.685212 11.287141 31 6 0 0.194130 8.770667 14.897387 32 1 0 5.361696 7.901443 0.481398 33 1 0 4.795004 5.055292 3.466190 34 1 0 1.195816 6.324231 3.179032 35 1 0 -0.316372 10.018568 1.665162 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577272 4.609406 9.956268 38 1 0 1.227800 5.360883 12.019510 39 1 0 0.600441 6.214925 14.232796 40 1 0 0.596733 10.233719 12.693943 41 1 0 1.225574 9.366185 10.455134 42 1 0 4.677848 8.588582 4.957669 43 1 0 5.001605 6.923042 5.505286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071468 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776670 4.457587 4.581192 0.966635 0.000000 6 N 6.836197 5.661353 5.639524 4.209120 4.811281 7 N 6.514051 5.410068 3.636309 4.014066 4.675816 8 N 5.307632 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636037 4.766688 4.205559 4.229007 10 N 9.355177 14.604258 11.592050 11.725992 11.613397 11 C 7.265743 5.500260 4.878053 4.607348 5.208520 12 C 5.566540 5.616406 5.005368 3.049108 3.775153 13 C 4.273852 5.824038 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045323 2.347293 3.638119 2.787519 2.498044 17 C 6.330695 1.343365 4.104842 4.175088 3.827631 18 C 7.068513 2.372146 3.639330 5.067732 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658663 4.204976 2.869093 2.959778 23 C 1.694703 8.395694 6.633327 4.445370 4.352562 24 C 2.561587 8.533880 6.094021 4.903810 4.849486 25 C 3.994698 9.757141 7.091415 6.362677 6.285010 26 C 4.688753 10.839034 8.447845 7.314671 7.206712 27 C 6.067120 12.012637 9.458335 8.653702 8.537787 28 C 6.771412 12.215873 9.308774 9.142330 9.041470 29 C 6.317567 11.273260 8.100344 8.406858 8.332546 30 C 5.007654 10.017585 6.901956 7.022750 6.963896 31 C 8.196017 13.523877 10.550251 10.566911 10.458877 32 H 8.311786 5.796245 5.449358 5.624785 6.165826 33 H 5.002097 5.996646 5.601130 2.745878 3.466134 34 H 4.753201 2.555207 4.535667 2.436507 2.001206 35 H 8.051010 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159727 7.701147 5.218341 5.081491 38 H 4.401324 10.880124 8.836430 7.161362 7.042747 39 H 6.755793 12.872459 10.486157 9.439936 9.309651 40 H 7.151526 11.626053 8.227754 9.036205 8.973979 41 H 4.956442 9.342190 5.957302 6.587407 6.559554 42 H 4.939420 6.225820 2.343432 3.304142 4.062891 43 H 3.918030 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807345 14.331875 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649214 12.061622 16 C 4.475279 3.854998 3.560115 5.577739 12.911369 17 C 5.184797 4.482952 4.553412 6.620056 13.697035 18 C 5.900348 4.717793 5.056473 6.861019 13.665607 19 C 5.866121 4.240664 4.605395 6.137526 12.895300 20 C 5.215635 3.514260 3.595240 5.044303 12.108644 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754643 5.852603 4.859781 1.339154 8.902269 23 C 8.480511 7.990603 6.830282 2.306854 7.773969 24 C 8.884561 8.037237 7.014760 1.343506 6.862568 25 C 10.305959 9.343187 8.376689 2.437962 5.390933 26 C 11.301920 10.508392 9.462053 3.719417 4.831976 27 C 12.620203 11.729117 10.728531 4.859946 3.508643 28 C 13.029852 11.914606 11.030860 5.061413 2.592649 29 C 12.182522 10.905694 10.120759 4.213868 3.512525 30 C 10.813796 9.585579 8.770748 2.828774 4.834504 31 C 14.433381 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595173 14.025319 34 H 4.273053 4.199362 3.669168 5.785434 13.146952 35 H 6.747838 5.627423 6.073651 7.770597 14.310380 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198246 8.888475 7.676602 3.343991 7.714994 38 H 11.147116 10.566941 9.434985 4.079183 5.631210 39 H 13.417756 12.633817 11.585509 5.824471 3.488062 40 H 12.681063 11.251195 10.572454 4.851356 3.494584 41 H 10.218703 8.839075 8.129417 2.461590 5.654825 42 H 4.204201 2.490411 2.050041 4.793420 11.998970 43 H 3.981910 3.228107 2.077921 4.571241 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975855 4.737649 3.845886 2.404916 18 C 5.262224 5.745081 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580594 2.571670 3.621120 23 C 8.841168 7.195529 5.650438 4.743410 5.855088 24 C 9.039273 7.619397 5.695111 4.798117 5.768094 25 C 10.400923 9.043796 7.012341 6.164793 7.039775 26 C 11.509347 10.012561 8.131274 7.303397 8.254863 27 C 12.774089 11.334866 9.365833 8.561146 9.447983 28 C 13.040302 11.776567 9.626635 8.842445 9.595783 29 C 12.078877 10.971222 8.707090 7.933532 8.578062 30 C 10.736702 9.601398 7.367140 6.560581 7.248409 31 C 14.413015 13.184204 10.998360 10.236347 10.948524 32 H 1.081507 3.131059 4.451974 5.289729 4.948037 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067667 6.713542 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672325 37 H 9.666933 7.913517 6.563191 5.689704 6.816544 38 H 11.481269 9.846254 8.173408 7.352790 8.398458 39 H 13.641689 12.119744 10.246292 9.451095 10.383334 40 H 12.469295 11.511974 9.159507 8.424867 8.945169 41 H 10.031194 9.057591 6.731278 5.943819 6.505294 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496931 5.669809 6.089222 5.470138 4.288868 23 C 6.443192 7.632942 8.229564 7.774560 6.664532 24 C 6.548693 7.633813 7.999293 7.380100 6.304285 25 C 7.851822 8.847350 9.090763 8.413263 7.412852 26 C 8.979913 10.010947 10.346713 9.736219 8.728458 27 C 10.203113 11.171042 11.414700 10.762299 9.809446 28 C 10.436163 11.302929 11.375519 10.633690 9.759847 29 C 9.488972 10.292177 10.250903 9.440879 8.607175 30 C 8.163719 9.024847 9.053230 8.259838 7.358774 31 C 11.795120 12.613647 12.624023 11.864164 11.041694 32 H 5.005561 5.248925 5.513555 5.407299 5.112091 33 H 4.298771 5.443532 6.359318 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861631 3.898282 2.685515 37 H 7.298826 8.492485 9.167840 8.784357 7.692204 38 H 9.029300 10.128593 10.602705 10.077407 9.028762 39 H 11.088532 12.080373 12.383983 11.772537 10.809206 40 H 9.900595 10.605981 10.423780 9.553108 8.808430 41 H 7.490964 8.284572 8.200079 7.335849 6.471753 42 H 4.057577 5.019979 5.112657 4.179073 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736673 3.022747 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220265 4.269945 2.798287 29 C 6.471813 5.546467 4.968244 3.758878 2.422719 30 C 5.106328 4.161621 3.791413 2.479557 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228426 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664095 5.294520 6.644904 7.241353 8.686904 34 H 3.877925 4.602575 6.254229 6.589414 7.958681 35 H 6.017404 7.071571 9.156900 8.892211 9.919487 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233822 2.940845 38 H 6.219148 4.854647 2.718950 2.747662 2.166344 39 H 8.166647 6.883727 5.063788 4.656661 3.406818 40 H 6.950097 6.186250 5.913345 4.627141 3.406991 41 H 4.470018 3.766177 4.061770 2.666666 2.147617 42 H 2.704528 3.907150 6.125394 5.930430 7.121786 43 H 2.774475 3.498902 5.240919 5.406956 6.719443 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514774 13.762907 13.980270 12.975099 11.647441 33 H 9.542518 10.893588 11.451539 10.755940 9.386311 34 H 8.972995 10.252536 10.626296 9.791791 8.445579 35 H 11.171582 12.191711 12.097098 10.955524 9.814581 36 H 6.257554 7.326544 7.312981 6.216658 4.919299 37 H 2.892375 4.226071 5.273717 5.306893 4.315680 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324848 9.473218 9.583812 8.563350 7.278419 43 H 7.728769 8.978025 9.337699 8.526212 7.202064 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870289 4.163016 0.000000 34 H 12.012838 5.207628 3.827117 0.000000 35 H 13.300739 6.174462 7.348740 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833236 37 H 6.606348 10.720660 7.257668 7.001219 10.079055 38 H 4.580096 12.516852 9.272412 8.892869 11.458229 39 H 2.671814 14.649740 11.612878 11.070327 13.162586 40 H 2.675402 13.315054 11.383893 10.304200 11.068607 41 H 4.599145 10.896256 8.953769 7.886446 8.948005 42 H 10.905728 4.580045 3.836974 4.518339 6.150423 43 H 10.711541 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615600 2.223469 0.000000 39 H 8.329292 4.671251 2.453896 0.000000 40 H 6.537297 6.331605 4.959601 4.303347 0.000000 41 H 4.105433 4.795780 4.299968 4.959029 2.482000 42 H 2.687251 7.101648 8.496498 10.406128 8.900108 43 H 3.322580 6.073732 7.688762 9.800057 9.057609 41 42 43 41 H 0.000000 42 H 6.537965 0.000000 43 H 6.687926 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349882306 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000036 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2859 1241. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2520 1731. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000369 -0.000000006 -0.000000042 2 9 -0.000000784 -0.000000189 0.000000347 3 9 -0.000000613 0.000000126 -0.000000069 4 8 -0.000000073 0.000000119 -0.000000127 5 1 -0.000000083 -0.000000015 0.000000028 6 7 -0.000000611 0.000000441 -0.000000454 7 7 -0.000000687 0.000000412 -0.000000370 8 7 -0.000000468 0.000000364 -0.000000405 9 7 0.000000240 -0.000000055 0.000000053 10 7 0.000001127 -0.000000422 0.000000357 11 6 -0.000000780 0.000000413 -0.000000426 12 6 -0.000000378 0.000000372 -0.000000423 13 6 -0.000000297 0.000000309 -0.000000345 14 6 -0.000000210 0.000000070 -0.000000114 15 6 -0.000000477 0.000000068 0.000000017 16 6 -0.000000491 -0.000000061 0.000000171 17 6 -0.000000725 -0.000000124 0.000000257 18 6 -0.000000896 -0.000000101 0.000000287 19 6 -0.000000824 -0.000000002 0.000000191 20 6 -0.000000601 0.000000018 0.000000051 21 6 -0.000000098 0.000000100 -0.000000048 22 6 0.000000150 -0.000000043 -0.000000018 23 6 0.000000590 -0.000000082 0.000000027 24 6 0.000000516 -0.000000140 0.000000062 25 6 0.000000627 -0.000000185 0.000000119 26 6 0.000000885 -0.000000210 0.000000145 27 6 0.000001005 -0.000000279 0.000000177 28 6 0.000000883 -0.000000292 0.000000263 29 6 0.000000651 -0.000000281 0.000000246 30 6 0.000000508 -0.000000191 0.000000191 31 6 0.000001040 -0.000000382 0.000000271 32 1 -0.000000968 0.000000481 -0.000000452 33 1 -0.000000210 0.000000357 -0.000000435 34 1 -0.000000395 -0.000000047 0.000000113 35 1 -0.000001035 -0.000000175 0.000000398 36 1 -0.000000194 0.000000046 -0.000000031 37 1 0.000000777 -0.000000108 0.000000021 38 1 0.000000982 -0.000000198 0.000000094 39 1 0.000001210 -0.000000312 0.000000196 40 1 0.000000545 -0.000000283 0.000000274 41 1 0.000000321 -0.000000170 0.000000173 42 1 -0.000000400 0.000000313 -0.000000344 43 1 -0.000000128 0.000000342 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001210 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000013 Search for a local minimum. Step number 86 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 86 DE= -5.00D-12 DEPred=-3.35D-12 R= 1.49D+00 Trust test= 1.49D+00 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00085 0.00351 0.00461 0.00481 0.00878 Eigenvalues --- 0.01239 0.01512 0.01534 0.01708 0.01788 Eigenvalues --- 0.01822 0.01874 0.01964 0.02022 0.02060 Eigenvalues --- 0.02064 0.02078 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02271 Eigenvalues --- 0.02291 0.02338 0.02429 0.02484 0.02506 Eigenvalues --- 0.02565 0.03780 0.04651 0.04927 0.05143 Eigenvalues --- 0.05510 0.06154 0.06404 0.07264 0.07407 Eigenvalues --- 0.07842 0.08212 0.09482 0.12608 0.12861 Eigenvalues --- 0.15473 0.15572 0.15818 0.15917 0.15973 Eigenvalues --- 0.15992 0.16003 0.16007 0.16025 0.16114 Eigenvalues --- 0.16219 0.16608 0.19069 0.20591 0.22040 Eigenvalues --- 0.22642 0.22933 0.23190 0.23309 0.23675 Eigenvalues --- 0.23876 0.24387 0.24600 0.24790 0.24906 Eigenvalues --- 0.25070 0.25161 0.25496 0.25829 0.26026 Eigenvalues --- 0.27125 0.28411 0.31870 0.33411 0.34075 Eigenvalues --- 0.34387 0.34622 0.34963 0.35213 0.35318 Eigenvalues --- 0.35358 0.35385 0.35457 0.35546 0.35686 Eigenvalues --- 0.35871 0.35935 0.36388 0.36573 0.39576 Eigenvalues --- 0.40240 0.40641 0.41117 0.41746 0.42388 Eigenvalues --- 0.43162 0.43718 0.44586 0.45356 0.45578 Eigenvalues --- 0.46196 0.46482 0.46663 0.46926 0.48965 Eigenvalues --- 0.49414 0.50628 0.51535 0.52095 0.52150 Eigenvalues --- 0.53145 0.53885 0.54508 0.55893 0.56588 Eigenvalues --- 0.59923 0.65820 1.26329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.30972191D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.54051936D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06304 -0.00000 0.00000 -0.00005 -0.00005 -3.06308 D80 0.07795 -0.00000 0.00000 -0.00004 -0.00004 0.07790 D81 0.09104 -0.00000 0.00000 -0.00005 -0.00005 0.09100 D82 -3.05116 -0.00000 0.00000 -0.00005 -0.00005 -3.05120 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.136111D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184805 5.343186 7.723526 2 9 0 -0.332774 7.422827 1.451166 3 9 0 2.956448 10.172032 4.812074 4 8 0 2.719898 5.928275 5.038334 5 1 0 1.770033 5.751496 5.008543 6 7 0 5.165566 6.084206 1.616188 7 7 0 4.921300 8.146248 2.518977 8 7 0 4.750162 7.190531 3.460048 9 7 0 1.883258 7.714276 8.752761 10 7 0 -0.100701 9.169688 15.948712 11 6 0 5.167457 7.431758 1.436022 12 6 0 4.895174 5.971182 2.902124 13 6 0 4.418461 7.541087 4.817352 14 6 0 2.919769 7.320821 5.137693 15 6 0 2.017157 8.107173 4.122115 16 6 0 1.204390 7.406612 3.225046 17 6 0 0.443661 8.112368 2.303405 18 6 0 0.410583 9.510690 2.296936 19 6 0 1.250618 10.169606 3.163457 20 6 0 2.056174 9.500034 4.038299 21 6 0 2.568446 7.838159 6.474821 22 6 0 2.205177 7.114602 7.599464 23 6 0 1.744228 5.491289 9.353242 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086573 6.428555 12.150744 27 6 0 0.735319 6.902410 13.404878 28 6 0 0.556610 8.278248 13.604548 29 6 0 0.734915 9.169367 12.537029 30 6 0 1.085709 8.685216 11.287152 31 6 0 0.194129 8.770670 14.897386 32 1 0 5.361689 7.901456 0.481394 33 1 0 4.795018 5.055304 3.466188 34 1 0 1.195823 6.324218 3.179036 35 1 0 -0.316391 10.018544 1.665164 36 1 0 2.580948 8.914993 6.606243 37 1 0 1.577288 4.609405 9.956271 38 1 0 1.227705 5.360874 12.019489 39 1 0 0.600348 6.214918 14.232775 40 1 0 0.596823 10.233729 12.693962 41 1 0 1.225662 9.366193 10.455154 42 1 0 4.677843 8.588594 4.957665 43 1 0 5.001612 6.923056 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661350 5.639522 4.209120 4.811280 7 N 6.514053 5.410069 3.636308 4.014067 4.675817 8 N 5.307634 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766688 4.205559 4.229006 10 N 9.355178 14.604253 11.592047 11.725992 11.613397 11 C 7.265745 5.500259 4.878052 4.607348 5.208520 12 C 5.566542 5.616404 5.005368 3.049108 3.775152 13 C 4.273855 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787518 2.498043 17 C 6.330691 1.343365 4.104842 4.175087 3.827629 18 C 7.068509 2.372146 3.639330 5.067731 4.830368 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959778 23 C 1.694703 8.395688 6.633327 4.445370 4.352561 24 C 2.561587 8.533875 6.094021 4.903810 4.849484 25 C 3.994698 9.757135 7.091415 6.362677 6.285009 26 C 4.688753 10.839008 8.447848 7.314671 7.206703 27 C 6.067121 12.012613 9.458336 8.653701 8.537780 28 C 6.771413 12.215868 9.308772 9.142331 9.041470 29 C 6.317568 11.273275 8.100338 8.406858 8.332552 30 C 5.007655 10.017601 6.901950 7.022750 6.963903 31 C 8.196018 13.523873 10.550248 10.566911 10.458877 32 H 8.311787 5.796245 5.449357 5.624785 6.165825 33 H 5.002100 5.996643 5.601130 2.745877 3.466133 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051006 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159721 7.701146 5.218340 5.081489 38 H 4.401324 10.880082 8.836437 7.161362 7.042732 39 H 6.755793 12.872423 10.486160 9.439936 9.309639 40 H 7.151527 11.626082 8.227746 9.036206 8.973991 41 H 4.956443 9.342226 5.957293 6.587408 6.559569 42 H 4.939423 6.225820 2.343432 3.304142 4.062891 43 H 3.918034 6.718728 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578030 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355895 3.397813 2.486324 3.781253 11.376277 15 C 4.503837 3.317472 2.957681 4.649213 12.061620 16 C 4.475277 3.854999 3.560115 5.577737 12.911366 17 C 5.184795 4.482953 4.553411 6.620053 13.697031 18 C 5.900346 4.717793 5.056473 6.861017 13.665602 19 C 5.866119 4.240664 4.605394 6.137524 12.895296 20 C 5.215633 3.514260 3.595240 5.044302 12.108640 21 C 5.781669 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305961 9.343189 8.376691 2.437962 5.390933 26 C 11.301931 10.508404 9.462066 3.719419 4.831975 27 C 12.620213 11.729127 10.728542 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182515 10.905685 10.120750 4.213867 3.512525 30 C 10.813789 9.585569 8.770738 2.828772 4.834504 31 C 14.433381 13.265031 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273051 4.199363 3.669168 5.785432 13.146950 35 H 6.747835 5.627423 6.073650 7.770594 14.310374 36 H 6.292397 4.772207 4.192588 2.556567 9.723057 37 H 9.198248 8.888477 7.676604 3.343991 7.714997 38 H 11.147136 10.566962 9.435008 4.079186 5.631210 39 H 13.417770 12.633832 11.585526 5.824473 3.488062 40 H 12.681051 11.251178 10.572438 4.851353 3.494584 41 H 10.218688 8.839055 8.129397 2.461585 5.654824 42 H 4.204201 2.490410 2.050041 4.793422 11.998969 43 H 3.981911 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850755 4.975852 4.737649 3.845886 2.404916 18 C 5.262222 5.745078 5.127857 4.377378 2.807529 19 C 5.081483 5.565774 4.436182 3.846979 2.400049 20 C 4.552987 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621120 23 C 8.841170 7.195532 5.650442 4.743410 5.855086 24 C 9.039274 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509357 10.012573 8.131289 7.303399 8.254856 27 C 12.774098 11.334876 9.365845 8.561147 9.447977 28 C 13.040302 11.776569 9.626636 8.842444 9.595781 29 C 12.078869 10.971214 8.707079 7.933529 8.578064 30 C 10.736693 9.601390 7.367129 6.560579 7.248413 31 C 14.413015 13.184205 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178595 34 H 4.476452 3.726461 3.814478 2.793124 2.177823 35 H 6.067665 6.713540 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672326 37 H 9.666935 7.913520 6.563194 5.689704 6.816542 38 H 11.481288 9.846276 8.173435 7.352795 8.398447 39 H 13.641703 12.119760 10.246311 9.451098 10.383324 40 H 12.469281 11.511960 9.159489 8.424863 8.945175 41 H 10.031177 9.057575 6.731254 5.943814 6.505304 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496929 5.669807 6.089221 5.470136 4.288867 23 C 6.443187 7.632937 8.229559 7.774557 6.664530 24 C 6.548690 7.633809 7.999289 7.380097 6.304283 25 C 7.851818 8.847346 9.090758 8.413260 7.412850 26 C 8.979898 10.010927 10.346693 9.736206 8.728452 27 C 10.203099 11.171023 11.414682 10.762287 9.809440 28 C 10.436160 11.302925 11.375515 10.633686 9.759845 29 C 9.488980 10.292188 10.250913 9.440884 8.607176 30 C 8.163729 9.024860 9.053242 8.259845 7.358777 31 C 11.795117 12.613643 12.624018 11.864160 11.041691 32 H 5.005560 5.248924 5.513554 5.407297 5.112089 33 H 4.298768 5.443529 6.359315 6.229807 5.252067 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861633 3.898283 2.685516 37 H 7.298822 8.492480 9.167835 8.784354 7.692202 38 H 9.029275 10.128560 10.602674 10.077387 9.028754 39 H 11.088511 12.080344 12.383956 11.772519 10.809197 40 H 9.900611 10.606003 10.423801 9.553120 8.808434 41 H 7.490985 8.284601 8.200107 7.335867 6.471760 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471810 5.546466 4.968246 3.758878 2.422719 30 C 5.106324 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879505 10.032860 11.374716 33 H 4.664094 5.294521 6.644908 7.241356 8.686907 34 H 3.877925 4.602573 6.254225 6.589411 7.958678 35 H 6.017404 7.071570 9.156895 8.892206 9.919481 36 H 1.084896 2.090239 4.468540 3.875943 4.928141 37 H 4.850540 3.496397 1.081311 2.233823 2.940846 38 H 6.219154 4.854651 2.718948 2.747663 2.166344 39 H 8.166650 6.883728 5.063787 4.656661 3.406818 40 H 6.950092 6.186248 5.913348 4.627141 3.406991 41 H 4.470012 3.766174 4.061772 2.666666 2.147617 42 H 2.704528 3.907151 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240925 5.406961 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514783 13.762915 13.980269 12.975091 11.647433 33 H 9.542531 10.893600 11.451542 10.755934 9.386304 34 H 8.972980 10.252522 10.626294 9.791800 8.445589 35 H 11.171558 12.191688 12.097092 10.955537 9.814596 36 H 6.257558 7.326546 7.312979 6.216653 4.919293 37 H 2.892373 4.226071 5.273720 5.306898 4.315684 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324865 9.473232 9.583812 8.563337 7.278404 43 H 7.728792 8.978045 9.337702 8.526199 7.202049 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012836 5.207628 3.827114 0.000000 35 H 13.300733 6.174461 7.348738 4.269267 0.000000 36 H 8.629066 6.802466 5.446030 4.514026 5.833238 37 H 6.606351 10.720662 7.257671 7.001215 10.079050 38 H 4.580096 12.516869 9.272435 8.892843 11.458192 39 H 2.671814 14.649752 11.612895 11.070306 13.162553 40 H 2.675402 13.315039 11.383881 10.304217 11.068634 41 H 4.599145 10.896240 8.953753 7.886468 8.948039 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711544 5.130924 2.772921 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615607 2.223462 0.000000 39 H 8.329296 4.671249 2.453895 0.000000 40 H 6.537289 6.331610 4.959600 4.303347 0.000000 41 H 4.105423 4.795785 4.299968 4.959029 2.482000 42 H 2.687250 7.101651 8.496528 10.406150 8.900084 43 H 3.322580 6.073736 7.688802 9.800086 9.057584 41 42 43 41 H 0.000000 42 H 6.537935 0.000000 43 H 6.687894 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350947033 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000040 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2868 134. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1957 1840. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000374 -0.000000034 -0.000000047 2 9 -0.000000752 -0.000000164 0.000000377 3 9 -0.000000572 0.000000128 -0.000000069 4 8 -0.000000127 0.000000048 -0.000000099 5 1 -0.000000018 0.000000002 0.000000025 6 7 -0.000000579 0.000000420 -0.000000451 7 7 -0.000000726 0.000000374 -0.000000424 8 7 -0.000000438 0.000000344 -0.000000331 9 7 0.000000268 -0.000000085 0.000000009 10 7 0.000001129 -0.000000420 0.000000366 11 6 -0.000000759 0.000000479 -0.000000452 12 6 -0.000000423 0.000000379 -0.000000458 13 6 -0.000000294 0.000000270 -0.000000313 14 6 -0.000000206 0.000000180 -0.000000109 15 6 -0.000000443 0.000000029 0.000000063 16 6 -0.000000547 -0.000000022 0.000000092 17 6 -0.000000746 -0.000000130 0.000000233 18 6 -0.000000871 -0.000000122 0.000000289 19 6 -0.000000816 -0.000000030 0.000000185 20 6 -0.000000682 0.000000053 0.000000048 21 6 -0.000000095 0.000000007 -0.000000062 22 6 0.000000149 0.000000053 -0.000000005 23 6 0.000000591 -0.000000089 0.000000023 24 6 0.000000469 -0.000000104 0.000000064 25 6 0.000000643 -0.000000175 0.000000131 26 6 0.000000894 -0.000000232 0.000000125 27 6 0.000001029 -0.000000275 0.000000224 28 6 0.000000893 -0.000000310 0.000000244 29 6 0.000000618 -0.000000253 0.000000227 30 6 0.000000509 -0.000000202 0.000000173 31 6 0.000001020 -0.000000370 0.000000304 32 1 -0.000000964 0.000000477 -0.000000457 33 1 -0.000000217 0.000000370 -0.000000419 34 1 -0.000000398 -0.000000031 0.000000122 35 1 -0.000001034 -0.000000189 0.000000410 36 1 -0.000000187 0.000000056 -0.000000047 37 1 0.000000776 -0.000000133 0.000000035 38 1 0.000000999 -0.000000198 0.000000097 39 1 0.000001221 -0.000000309 0.000000199 40 1 0.000000534 -0.000000292 0.000000273 41 1 0.000000303 -0.000000176 0.000000166 42 1 -0.000000386 0.000000322 -0.000000344 43 1 -0.000000137 0.000000354 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001221 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000016 Search for a local minimum. Step number 87 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 87 DE= -1.46D-11 DEPred=-4.14D-12 R= 3.52D+00 Trust test= 3.52D+00 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00353 0.00467 0.00486 0.00873 Eigenvalues --- 0.01235 0.01513 0.01534 0.01709 0.01788 Eigenvalues --- 0.01821 0.01876 0.01958 0.02021 0.02059 Eigenvalues --- 0.02064 0.02080 0.02127 0.02133 0.02165 Eigenvalues --- 0.02170 0.02179 0.02201 0.02208 0.02286 Eigenvalues --- 0.02296 0.02339 0.02430 0.02484 0.02506 Eigenvalues --- 0.02565 0.03787 0.04649 0.04925 0.05162 Eigenvalues --- 0.05510 0.06146 0.06403 0.07268 0.07409 Eigenvalues --- 0.07845 0.08211 0.09479 0.12606 0.12893 Eigenvalues --- 0.15512 0.15565 0.15811 0.15917 0.15973 Eigenvalues --- 0.15993 0.16003 0.16007 0.16024 0.16114 Eigenvalues --- 0.16222 0.16652 0.19069 0.20550 0.22038 Eigenvalues --- 0.22645 0.22929 0.23192 0.23314 0.23674 Eigenvalues --- 0.23877 0.24387 0.24607 0.24787 0.24905 Eigenvalues --- 0.25070 0.25166 0.25499 0.25830 0.26049 Eigenvalues --- 0.27115 0.28403 0.31869 0.33413 0.34049 Eigenvalues --- 0.34380 0.34622 0.34964 0.35212 0.35318 Eigenvalues --- 0.35358 0.35387 0.35457 0.35546 0.35689 Eigenvalues --- 0.35870 0.35936 0.36354 0.36586 0.39571 Eigenvalues --- 0.40231 0.40688 0.41109 0.41748 0.42388 Eigenvalues --- 0.43188 0.43721 0.44577 0.45361 0.45601 Eigenvalues --- 0.46199 0.46492 0.46661 0.46939 0.48966 Eigenvalues --- 0.49374 0.50636 0.51525 0.52093 0.52160 Eigenvalues --- 0.53193 0.53907 0.54517 0.55893 0.56584 Eigenvalues --- 0.59913 0.65771 1.26335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-5.60945899D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.30504519D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00001 -0.00001 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06308 0.00000 0.00000 0.00006 0.00006 -3.06303 D80 0.07790 0.00000 0.00000 0.00006 0.00006 0.07796 D81 0.09100 0.00000 0.00000 0.00006 0.00006 0.09106 D82 -3.05120 0.00000 0.00000 0.00006 0.00006 -3.05114 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00001 -0.00001 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 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=-6.610229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184788 5.343186 7.723522 2 9 0 -0.332770 7.422858 1.451157 3 9 0 2.956466 10.172030 4.812078 4 8 0 2.719882 5.928275 5.038331 5 1 0 1.770015 5.751503 5.008538 6 7 0 5.165561 6.084189 1.616192 7 7 0 4.921307 8.146233 2.518981 8 7 0 4.750160 7.190517 3.460052 9 7 0 1.883255 7.714276 8.752760 10 7 0 -0.100699 9.169683 15.948715 11 6 0 5.167462 7.431741 1.436027 12 6 0 4.895164 5.971167 2.902127 13 6 0 4.418458 7.541073 4.817355 14 6 0 2.919763 7.320820 5.137692 15 6 0 2.017160 8.107180 4.122113 16 6 0 1.204390 7.406627 3.225041 17 6 0 0.443669 8.112391 2.303399 18 6 0 0.410602 9.510713 2.296932 19 6 0 1.250641 10.169621 3.163456 20 6 0 2.056188 9.500041 4.038300 21 6 0 2.568442 7.838158 6.474820 22 6 0 2.205169 7.114602 7.599463 23 6 0 1.744215 5.491290 9.353240 24 6 0 1.633761 6.831454 9.734282 25 6 0 1.264325 7.310651 11.076050 26 6 0 1.086638 6.428560 12.150760 27 6 0 0.735386 6.902414 13.404894 28 6 0 0.556611 8.278246 13.604550 29 6 0 0.734851 9.169360 12.537016 30 6 0 1.085645 8.685210 11.287138 31 6 0 0.194130 8.770666 14.897388 32 1 0 5.361700 7.901439 0.481399 33 1 0 4.794999 5.055289 3.466190 34 1 0 1.195814 6.324234 3.179030 35 1 0 -0.316366 10.018574 1.665160 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577267 4.609406 9.956267 38 1 0 1.227827 5.360885 12.019516 39 1 0 0.600467 6.214926 14.232803 40 1 0 0.596708 10.233716 12.693938 41 1 0 1.225549 9.366183 10.455128 42 1 0 4.677849 8.588578 4.957670 43 1 0 5.001602 6.923038 5.505287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071470 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941688 4.256362 0.000000 5 H 2.776671 4.457587 4.581192 0.966635 0.000000 6 N 6.836196 5.661352 5.639524 4.209120 4.811281 7 N 6.514050 5.410068 3.636309 4.014066 4.675817 8 N 5.307631 5.470449 3.732926 2.864655 3.653742 9 N 2.602368 7.636039 4.766688 4.205559 4.229007 10 N 9.355176 14.604261 11.592051 11.725991 11.613397 11 C 7.265742 5.500259 4.878053 4.607348 5.208520 12 C 5.566539 5.616405 5.005368 3.049108 3.775153 13 C 4.273851 5.824038 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542897 3.622771 2.371065 2.465948 2.529040 16 C 5.045325 2.347293 3.638119 2.787519 2.498045 17 C 6.330697 1.343365 4.104842 4.175088 3.827631 18 C 7.068515 2.372146 3.639330 5.067732 4.830369 19 C 6.705319 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816072 2.891752 2.394595 2.672377 22 C 1.775872 6.658664 4.204976 2.869093 2.959778 23 C 1.694703 8.395697 6.633327 4.445370 4.352563 24 C 2.561587 8.533883 6.094021 4.903809 4.849486 25 C 3.994698 9.757144 7.091416 6.362676 6.285011 26 C 4.688753 10.839042 8.447844 7.314671 7.206715 27 C 6.067120 12.012645 9.458334 8.653701 8.537790 28 C 6.771412 12.215876 9.308775 9.142330 9.041471 29 C 6.317566 11.273258 8.100345 8.406857 8.332544 30 C 5.007654 10.017582 6.901957 7.022749 6.963894 31 C 8.196017 13.523880 10.550251 10.566911 10.458877 32 H 8.311785 5.796245 5.449358 5.624785 6.165826 33 H 5.002096 5.996645 5.601130 2.745878 3.466134 34 H 4.753203 2.555207 4.535667 2.436508 2.001207 35 H 8.051012 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635648 37 H 2.427481 9.159730 7.701147 5.218341 5.081492 38 H 4.401323 10.880138 8.836429 7.161361 7.042752 39 H 6.755793 12.872470 10.486156 9.439936 9.309654 40 H 7.151525 11.626047 8.227757 9.036205 8.973977 41 H 4.956442 9.342182 5.957305 6.587407 6.559550 42 H 4.939419 6.225820 2.343432 3.304142 4.062891 43 H 3.918028 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022551 6.948118 6.042039 0.000000 10 N 15.578029 14.374482 13.543066 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807345 14.331874 13 C 3.595569 2.429320 1.440551 4.684514 12.123627 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649215 12.061623 16 C 4.475278 3.854998 3.560115 5.577740 12.911371 17 C 5.184797 4.482952 4.553411 6.620058 13.697038 18 C 5.900348 4.717793 5.056473 6.861021 13.665610 19 C 5.866121 4.240664 4.605395 6.137527 12.895303 20 C 5.215635 3.514260 3.595240 5.044304 12.108645 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754643 5.852602 4.859780 1.339154 8.902269 23 C 8.480510 7.990602 6.830281 2.306854 7.773968 24 C 8.884560 8.037237 7.014759 1.343506 6.862568 25 C 10.305958 9.343186 8.376688 2.437962 5.390933 26 C 11.301917 10.508389 9.462049 3.719417 4.831976 27 C 12.620200 11.729114 10.728528 4.859946 3.508643 28 C 13.029852 11.914605 11.030859 5.061413 2.592649 29 C 12.182523 10.905697 10.120761 4.213869 3.512525 30 C 10.813798 9.585581 8.770750 2.828774 4.834504 31 C 14.433380 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098955 3.122781 8.974966 16.452480 33 H 2.149057 3.235289 2.135708 6.595172 14.025317 34 H 4.273052 4.199362 3.669168 5.785436 13.146954 35 H 6.747837 5.627423 6.073651 7.770599 14.310384 36 H 6.292398 4.772208 4.192589 2.556567 9.723060 37 H 9.198245 8.888474 7.676601 3.343991 7.714993 38 H 11.147110 10.566935 9.434978 4.079182 5.631210 39 H 13.417751 12.633812 11.585504 5.824471 3.488062 40 H 12.681067 11.251199 10.572459 4.851357 3.494584 41 H 10.218707 8.839080 8.129422 2.461591 5.654825 42 H 4.204201 2.490410 2.050041 4.793420 11.998970 43 H 3.981910 3.228107 2.077921 4.571240 11.838331 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348234 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975854 4.737649 3.845886 2.404916 18 C 5.262223 5.745080 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846978 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532493 3.580594 2.571670 3.621121 23 C 8.841167 7.195527 5.650437 4.743410 5.855089 24 C 9.039272 7.619396 5.695110 4.798117 5.768095 25 C 10.400922 9.043795 7.012340 6.164793 7.039777 26 C 11.509344 10.012557 8.131269 7.303396 8.254866 27 C 12.774086 11.334862 9.365829 8.561145 9.447986 28 C 13.040302 11.776566 9.626634 8.842445 9.595784 29 C 12.078879 10.971223 8.707092 7.933533 8.578061 30 C 10.736704 9.601400 7.367143 6.560582 7.248409 31 C 14.413015 13.184203 10.998360 10.236347 10.948525 32 H 1.081507 3.131059 4.451974 5.289729 4.948037 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067666 6.713542 6.204265 5.459752 3.890423 36 H 5.968351 5.267083 2.909331 2.193814 2.672325 37 H 9.666932 7.913516 6.563190 5.689704 6.816545 38 H 11.481263 9.846247 8.173400 7.352788 8.398462 39 H 13.641685 12.119738 10.246286 9.451094 10.383337 40 H 12.469299 11.511977 9.159512 8.424868 8.945168 41 H 10.031198 9.057596 6.731284 5.943820 6.505292 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990837 4.258808 2.993474 22 C 4.496932 5.669810 6.089224 5.470139 4.288868 23 C 6.443194 7.632944 8.229566 7.774562 6.664533 24 C 6.548695 7.633816 7.999296 7.380102 6.304286 25 C 7.851824 8.847353 9.090766 8.413265 7.412854 26 C 8.979918 10.010954 10.346720 9.736224 8.728461 27 C 10.203118 11.171049 11.414707 10.762304 9.809448 28 C 10.436165 11.302932 11.375522 10.633692 9.759849 29 C 9.488971 10.292176 10.250901 9.440879 8.607175 30 C 8.163718 9.024845 9.053229 8.259837 7.358774 31 C 11.795122 12.613650 12.624026 11.864167 11.041696 32 H 5.005560 5.248924 5.513555 5.407299 5.112091 33 H 4.298770 5.443531 6.359317 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298828 8.492487 9.167842 8.784359 7.692205 38 H 9.029308 10.128603 10.602715 10.077413 9.028765 39 H 11.088539 12.080382 12.383993 11.772543 10.809209 40 H 9.900592 10.605977 10.423776 9.553105 8.808430 41 H 7.490959 8.284565 8.200073 7.335845 6.471751 42 H 4.057577 5.019979 5.112656 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736673 3.022748 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421199 6.335052 5.220265 4.269945 2.798287 29 C 6.471814 5.546467 4.968244 3.758878 2.422719 30 C 5.106328 4.161622 3.791412 2.479557 1.402105 31 C 8.800374 7.748970 6.625304 5.700065 4.228426 32 H 6.612668 7.826214 9.879502 10.032858 11.374714 33 H 4.664094 5.294519 6.644902 7.241351 8.686903 34 H 3.877926 4.602576 6.254231 6.589416 7.958683 35 H 6.017405 7.071573 9.156903 8.892214 9.919490 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233822 2.940844 38 H 6.219147 4.854646 2.718950 2.747662 2.166344 39 H 8.166646 6.883726 5.063788 4.656661 3.406818 40 H 6.950098 6.186251 5.913345 4.627141 3.406991 41 H 4.470020 3.766178 4.061769 2.666666 2.147617 42 H 2.704528 3.907150 6.125392 5.930429 7.121784 43 H 2.774475 3.498901 5.240917 5.406954 6.719441 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514771 13.762905 13.980270 12.975101 11.647443 33 H 9.542514 10.893584 11.451538 10.755941 9.386313 34 H 8.973001 10.252541 10.626298 9.791789 8.445577 35 H 11.171590 12.191719 12.097102 10.955523 9.814579 36 H 6.257553 7.326543 7.312981 6.216659 4.919300 37 H 2.892375 4.226071 5.273716 5.306892 4.315679 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324843 9.473213 9.583811 8.563354 7.278422 43 H 7.728762 8.978019 9.337698 8.526215 7.202068 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870288 4.163016 0.000000 34 H 12.012840 5.207628 3.827116 0.000000 35 H 13.300743 6.174462 7.348740 4.269267 0.000000 36 H 8.629069 6.802468 5.446031 4.514025 5.833237 37 H 6.606347 10.720659 7.257666 7.001221 10.079058 38 H 4.580096 12.516847 9.272405 8.892877 11.458241 39 H 2.671814 14.649736 11.612872 11.070334 13.162598 40 H 2.675402 13.315058 11.383896 10.304196 11.068602 41 H 4.599145 10.896260 8.953772 7.886441 8.947998 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711540 5.130924 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615598 2.223471 0.000000 39 H 8.329291 4.671251 2.453896 0.000000 40 H 6.537299 6.331603 4.959601 4.303347 0.000000 41 H 4.105436 4.795778 4.299968 4.959029 2.482000 42 H 2.687251 7.101647 8.496489 10.406121 8.900114 43 H 3.322580 6.073730 7.688750 9.800048 9.057615 41 42 43 41 H 0.000000 42 H 6.537973 0.000000 43 H 6.687935 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349612229 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1784 1280. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2512 1716. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000016 -0.000000060 2 9 -0.000000778 -0.000000185 0.000000358 3 9 -0.000000572 0.000000158 -0.000000031 4 8 -0.000000086 0.000000123 -0.000000132 5 1 -0.000000074 -0.000000021 0.000000033 6 7 -0.000000617 0.000000447 -0.000000459 7 7 -0.000000687 0.000000410 -0.000000364 8 7 -0.000000475 0.000000384 -0.000000406 9 7 0.000000241 -0.000000048 0.000000029 10 7 0.000001127 -0.000000424 0.000000355 11 6 -0.000000777 0.000000397 -0.000000419 12 6 -0.000000367 0.000000367 -0.000000433 13 6 -0.000000304 0.000000312 -0.000000354 14 6 -0.000000183 0.000000079 -0.000000123 15 6 -0.000000489 0.000000036 0.000000018 16 6 -0.000000487 -0.000000060 0.000000177 17 6 -0.000000713 -0.000000094 0.000000258 18 6 -0.000000895 -0.000000093 0.000000303 19 6 -0.000000857 -0.000000019 0.000000145 20 6 -0.000000642 -0.000000007 0.000000022 21 6 -0.000000104 0.000000111 -0.000000054 22 6 0.000000135 -0.000000037 0.000000011 23 6 0.000000587 -0.000000100 0.000000039 24 6 0.000000529 -0.000000132 0.000000048 25 6 0.000000619 -0.000000191 0.000000128 26 6 0.000000880 -0.000000223 0.000000162 27 6 0.000000998 -0.000000288 0.000000172 28 6 0.000000877 -0.000000287 0.000000280 29 6 0.000000659 -0.000000277 0.000000247 30 6 0.000000509 -0.000000168 0.000000189 31 6 0.000001045 -0.000000383 0.000000264 32 1 -0.000000970 0.000000480 -0.000000446 33 1 -0.000000209 0.000000354 -0.000000435 34 1 -0.000000392 -0.000000041 0.000000114 35 1 -0.000001020 -0.000000186 0.000000410 36 1 -0.000000191 0.000000045 -0.000000031 37 1 0.000000776 -0.000000110 0.000000024 38 1 0.000000978 -0.000000196 0.000000092 39 1 0.000001208 -0.000000313 0.000000192 40 1 0.000000549 -0.000000281 0.000000273 41 1 0.000000326 -0.000000171 0.000000174 42 1 -0.000000400 0.000000306 -0.000000343 43 1 -0.000000131 0.000000342 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001208 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000019 Search for a local minimum. Step number 88 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 88 DE= 4.32D-11 DEPred=-6.61D-12 R=-6.54D+00 Trust test=-6.54D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00352 0.00458 0.00480 0.00878 Eigenvalues --- 0.01239 0.01511 0.01534 0.01708 0.01788 Eigenvalues --- 0.01822 0.01873 0.01966 0.02022 0.02061 Eigenvalues --- 0.02064 0.02077 0.02127 0.02133 0.02160 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02267 Eigenvalues --- 0.02291 0.02339 0.02430 0.02484 0.02506 Eigenvalues --- 0.02565 0.03777 0.04651 0.04927 0.05140 Eigenvalues --- 0.05509 0.06158 0.06404 0.07263 0.07405 Eigenvalues --- 0.07837 0.08212 0.09482 0.12609 0.12849 Eigenvalues --- 0.15454 0.15575 0.15821 0.15915 0.15974 Eigenvalues --- 0.15992 0.16003 0.16007 0.16025 0.16115 Eigenvalues --- 0.16219 0.16592 0.19068 0.20610 0.22040 Eigenvalues --- 0.22641 0.22934 0.23183 0.23304 0.23674 Eigenvalues --- 0.23877 0.24387 0.24603 0.24792 0.24906 Eigenvalues --- 0.25070 0.25162 0.25506 0.25828 0.26025 Eigenvalues --- 0.27132 0.28420 0.31864 0.33418 0.34085 Eigenvalues --- 0.34389 0.34623 0.34964 0.35214 0.35317 Eigenvalues --- 0.35358 0.35385 0.35457 0.35546 0.35689 Eigenvalues --- 0.35871 0.35935 0.36393 0.36572 0.39585 Eigenvalues --- 0.40256 0.40639 0.41123 0.41748 0.42388 Eigenvalues --- 0.43147 0.43708 0.44590 0.45356 0.45580 Eigenvalues --- 0.46194 0.46474 0.46665 0.46914 0.48964 Eigenvalues --- 0.49414 0.50612 0.51547 0.52112 0.52163 Eigenvalues --- 0.53138 0.53883 0.54510 0.55910 0.56597 Eigenvalues --- 0.59927 0.65839 1.26327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-8.60495801D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.61588794D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10156 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00001 -0.00001 0.00676 D79 -3.06303 -0.00000 0.00000 -0.00007 -0.00007 -3.06310 D80 0.07796 -0.00000 0.00000 -0.00007 -0.00007 0.07789 D81 0.09106 -0.00000 0.00000 -0.00008 -0.00008 0.09098 D82 -3.05114 -0.00000 0.00000 -0.00008 -0.00008 -3.05122 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13939 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00001 0.00001 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.117649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184808 5.343186 7.723526 2 9 0 -0.332773 7.422818 1.451166 3 9 0 2.956441 10.172032 4.812074 4 8 0 2.719902 5.928275 5.038335 5 1 0 1.770036 5.751494 5.008543 6 7 0 5.165568 6.084211 1.616188 7 7 0 4.921299 8.146253 2.518977 8 7 0 4.750162 7.190536 3.460048 9 7 0 1.883258 7.714275 8.752761 10 7 0 -0.100700 9.169690 15.948712 11 6 0 5.167456 7.431763 1.436022 12 6 0 4.895176 5.971187 2.902124 13 6 0 4.418461 7.541091 4.817351 14 6 0 2.919769 7.320822 5.137693 15 6 0 2.017156 8.107171 4.122115 16 6 0 1.204391 7.406607 3.225046 17 6 0 0.443660 8.112361 2.303405 18 6 0 0.410578 9.510683 2.296935 19 6 0 1.250612 10.169601 3.163456 20 6 0 2.056169 9.500032 4.038299 21 6 0 2.568445 7.838159 6.474821 22 6 0 2.205178 7.114602 7.599464 23 6 0 1.744230 5.491289 9.353242 24 6 0 1.633766 6.831452 9.734283 25 6 0 1.264326 7.310650 11.076049 26 6 0 1.086555 6.428554 12.150741 27 6 0 0.735302 6.902409 13.404874 28 6 0 0.556610 8.278249 13.604548 29 6 0 0.734933 9.169369 12.537034 30 6 0 1.085727 8.685218 11.287156 31 6 0 0.194130 8.770671 14.897386 32 1 0 5.361688 7.901462 0.481394 33 1 0 4.795021 5.055308 3.466188 34 1 0 1.195827 6.324214 3.179037 35 1 0 -0.316397 10.018535 1.665163 36 1 0 2.580946 8.914993 6.606243 37 1 0 1.577293 4.609405 9.956272 38 1 0 1.227671 5.360871 12.019482 39 1 0 0.600317 6.214916 14.232767 40 1 0 0.596855 10.233732 12.693970 41 1 0 1.225694 9.366195 10.455161 42 1 0 4.677841 8.588599 4.957665 43 1 0 5.001614 6.923062 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941686 4.256362 0.000000 5 H 2.776668 4.457585 4.581192 0.966635 0.000000 6 N 6.836200 5.661347 5.639522 4.209120 4.811279 7 N 6.514054 5.410069 3.636309 4.014068 4.675817 8 N 5.307635 5.470448 3.732925 2.864655 3.653742 9 N 2.602368 7.636035 4.766687 4.205559 4.229007 10 N 9.355178 14.604255 11.592045 11.725992 11.613398 11 C 7.265745 5.500258 4.878052 4.607348 5.208520 12 C 5.566543 5.616401 5.005368 3.049108 3.775151 13 C 4.273855 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529039 16 C 5.045320 2.347293 3.638119 2.787518 2.498043 17 C 6.330691 1.343365 4.104842 4.175087 3.827629 18 C 7.068509 2.372146 3.639330 5.067731 4.830367 19 C 6.705315 3.603313 2.372298 4.864446 4.815997 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959778 23 C 1.694703 8.395687 6.633327 4.445370 4.352561 24 C 2.561587 8.533875 6.094021 4.903810 4.849485 25 C 3.994698 9.757135 7.091414 6.362677 6.285010 26 C 4.688753 10.839001 8.447848 7.314671 7.206701 27 C 6.067121 12.012608 9.458336 8.653701 8.537778 28 C 6.771413 12.215869 9.308771 9.142331 9.041471 29 C 6.317568 11.273282 8.100336 8.406858 8.332556 30 C 5.007655 10.017609 6.901948 7.022750 6.963907 31 C 8.196018 13.523874 10.550246 10.566912 10.458878 32 H 8.311788 5.796244 5.449357 5.624785 6.165825 33 H 5.002101 5.996640 5.601130 2.745876 3.466131 34 H 4.753198 2.555207 4.535667 2.436507 2.001204 35 H 8.051005 2.604575 4.542915 6.109634 5.808531 36 H 3.763383 6.106649 2.222653 3.376111 3.635650 37 H 2.427481 9.159720 7.701146 5.218340 5.081490 38 H 4.401324 10.880069 8.836439 7.161362 7.042727 39 H 6.755793 12.872413 10.486161 9.439936 9.309636 40 H 7.151527 11.626095 8.227742 9.036206 8.973996 41 H 4.956443 9.342241 5.957289 6.587409 6.559575 42 H 4.939423 6.225820 2.343433 3.304142 4.062891 43 H 3.918036 6.718728 3.901164 2.532558 3.473099 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042041 0.000000 10 N 15.578030 14.374480 13.543066 7.605000 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536796 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123627 14 C 4.355895 3.397813 2.486324 3.781253 11.376277 15 C 4.503836 3.317473 2.957681 4.649213 12.061620 16 C 4.475274 3.854999 3.560114 5.577737 12.911367 17 C 5.184792 4.482953 4.553410 6.620053 13.697032 18 C 5.900344 4.717793 5.056472 6.861017 13.665603 19 C 5.866118 4.240664 4.605394 6.137524 12.895296 20 C 5.215632 3.514260 3.595239 5.044302 12.108640 21 C 5.781669 4.612976 3.777322 2.381982 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480514 7.990606 6.830286 2.306854 7.773971 24 C 8.884564 8.037240 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390933 26 C 11.301935 10.508407 9.462070 3.719419 4.831975 27 C 12.620215 11.729130 10.728546 4.859947 3.508643 28 C 13.029853 11.914606 11.030861 5.061413 2.592649 29 C 12.182512 10.905681 10.120747 4.213866 3.512525 30 C 10.813786 9.585566 8.770735 2.828771 4.834504 31 C 14.433381 13.265031 12.412371 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452478 33 H 2.149057 3.235289 2.135708 6.595174 14.025321 34 H 4.273048 4.199363 3.669167 5.785433 13.146951 35 H 6.747833 5.627424 6.073649 7.770594 14.310375 36 H 6.292396 4.772207 4.192588 2.556566 9.723056 37 H 9.198248 8.888477 7.676605 3.343991 7.714998 38 H 11.147142 10.566969 9.435016 4.079187 5.631209 39 H 13.417775 12.633837 11.585531 5.824473 3.488062 40 H 12.681046 11.251172 10.572432 4.851352 3.494584 41 H 10.218683 8.839048 8.129390 2.461584 5.654824 42 H 4.204201 2.490410 2.050041 4.793421 11.998968 43 H 3.981911 3.228107 2.077921 4.571245 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786001 2.563214 1.569858 0.000000 16 C 4.348233 3.973236 3.589397 2.570623 1.398610 17 C 4.850754 4.975850 4.737649 3.845886 2.404916 18 C 5.262221 5.745077 5.127857 4.377378 2.807529 19 C 5.081482 5.565773 4.436182 3.846979 2.400049 20 C 4.552987 4.669433 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431361 22 C 6.845708 5.532495 3.580596 2.571670 3.621120 23 C 8.841171 7.195533 5.650442 4.743410 5.855085 24 C 9.039275 7.619400 5.695115 4.798117 5.768092 25 C 10.400925 9.043799 7.012344 6.164793 7.039773 26 C 11.509361 10.012577 8.131293 7.303400 8.254854 27 C 12.774100 11.334880 9.365849 8.561148 9.447975 28 C 13.040302 11.776569 9.626636 8.842444 9.595781 29 C 12.078866 10.971211 8.707075 7.933528 8.578066 30 C 10.736690 9.601387 7.367124 6.560578 7.248415 31 C 14.413014 13.184205 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382758 4.178593 34 H 4.476450 3.726459 3.814477 2.793124 2.177823 35 H 6.067664 6.713538 6.204265 5.459752 3.890423 36 H 5.968349 5.267082 2.909330 2.193814 2.672327 37 H 9.666935 7.913520 6.563194 5.689703 6.816542 38 H 11.481295 9.846283 8.173443 7.352797 8.398444 39 H 13.641707 12.119765 10.246317 9.451099 10.383321 40 H 12.469275 11.511955 9.159482 8.424861 8.945178 41 H 10.031171 9.057569 6.731245 5.943813 6.505308 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773776 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401944 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990837 4.258808 2.993474 22 C 4.496930 5.669807 6.089221 5.470136 4.288867 23 C 6.443187 7.632936 8.229558 7.774556 6.664529 24 C 6.548690 7.633809 7.999288 7.380096 6.304283 25 C 7.851818 8.847346 9.090758 8.413259 7.412850 26 C 8.979894 10.010921 10.346688 9.736203 8.728450 27 C 10.203096 11.171019 11.414677 10.762284 9.809438 28 C 10.436160 11.302925 11.375515 10.633685 9.759844 29 C 9.488985 10.292194 10.250918 9.440887 8.607177 30 C 8.163734 9.024866 9.053248 8.259848 7.358778 31 C 11.795118 12.613643 12.624018 11.864160 11.041691 32 H 5.005560 5.248923 5.513553 5.407297 5.112089 33 H 4.298765 5.443526 6.359313 6.229806 5.252065 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950016 4.870998 4.861634 3.898284 2.685517 37 H 7.298822 8.492479 9.167835 8.784353 7.692201 38 H 9.029268 10.128550 10.602665 10.077381 9.028751 39 H 11.088506 12.080337 12.383948 11.772514 10.809194 40 H 9.900619 10.606014 10.423811 9.553126 8.808437 41 H 7.490995 8.284613 8.200118 7.335874 6.471764 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033163 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422799 28 C 7.421197 6.335052 5.220267 4.269945 2.798288 29 C 6.471809 5.546465 4.968247 3.758878 2.422719 30 C 5.106323 4.161619 3.791415 2.479558 1.402105 31 C 8.800372 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826215 9.879505 10.032861 11.374716 33 H 4.664094 5.294521 6.644909 7.241357 8.686908 34 H 3.877926 4.602574 6.254225 6.589411 7.958678 35 H 6.017405 7.071570 9.156894 8.892206 9.919481 36 H 1.084896 2.090239 4.468540 3.875942 4.928141 37 H 4.850540 3.496397 1.081311 2.233823 2.940847 38 H 6.219156 4.854652 2.718947 2.747663 2.166344 39 H 8.166651 6.883729 5.063787 4.656661 3.406818 40 H 6.950090 6.186247 5.913349 4.627141 3.406991 41 H 4.470009 3.766174 4.061773 2.666666 2.147617 42 H 2.704528 3.907151 6.125398 5.930433 7.121788 43 H 2.774476 3.498905 5.240927 5.406962 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790148 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514786 13.762918 13.980269 12.975088 11.647430 33 H 9.542535 10.893603 11.451542 10.755931 9.386301 34 H 8.972976 10.252519 10.626295 9.791805 8.445595 35 H 11.171552 12.191683 12.097093 10.955544 9.814603 36 H 6.257559 7.326547 7.312979 6.216651 4.919291 37 H 2.892373 4.226071 5.273721 5.306899 4.315686 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324870 9.473236 9.583812 8.563331 7.278398 43 H 7.728799 8.978050 9.337702 8.526194 7.202043 31 32 33 34 35 31 C 0.000000 32 H 15.338840 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012837 5.207628 3.827111 0.000000 35 H 13.300734 6.174460 7.348735 4.269267 0.000000 36 H 8.629066 6.802466 5.446030 4.514027 5.833239 37 H 6.606352 10.720662 7.257671 7.001214 10.079049 38 H 4.580096 12.516875 9.272442 8.892835 11.458180 39 H 2.671814 14.649757 11.612901 11.070300 13.162544 40 H 2.675402 13.315034 11.383876 10.304225 11.068645 41 H 4.599145 10.896234 8.953747 7.886478 8.948053 42 H 10.905726 4.580045 3.836975 4.518338 6.150423 43 H 10.711543 5.130924 2.772922 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615610 2.223460 0.000000 39 H 8.329297 4.671249 2.453895 0.000000 40 H 6.537286 6.331612 4.959600 4.303347 0.000000 41 H 4.105419 4.795787 4.299968 4.959029 2.482000 42 H 2.687250 7.101651 8.496538 10.406157 8.900074 43 H 3.322580 6.073737 7.688815 9.800096 9.057574 41 42 43 41 H 0.000000 42 H 6.537923 0.000000 43 H 6.687882 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2351173405 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000065 -0.000038 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1717 221. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2018 757. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000379 -0.000000048 -0.000000052 2 9 -0.000000749 -0.000000161 0.000000378 3 9 -0.000000579 0.000000108 -0.000000088 4 8 -0.000000187 -0.000000005 -0.000000094 5 1 0.000000049 0.000000017 0.000000033 6 7 -0.000000569 0.000000393 -0.000000418 7 7 -0.000000756 0.000000371 -0.000000445 8 7 -0.000000424 0.000000322 -0.000000307 9 7 0.000000270 -0.000000106 0.000000011 10 7 0.000001120 -0.000000412 0.000000393 11 6 -0.000000744 0.000000520 -0.000000461 12 6 -0.000000446 0.000000367 -0.000000483 13 6 -0.000000280 0.000000262 -0.000000303 14 6 -0.000000181 0.000000209 -0.000000109 15 6 -0.000000441 0.000000086 0.000000079 16 6 -0.000000562 -0.000000016 0.000000075 17 6 -0.000000772 -0.000000215 0.000000211 18 6 -0.000000873 -0.000000108 0.000000265 19 6 -0.000000732 -0.000000000 0.000000261 20 6 -0.000000718 0.000000054 0.000000044 21 6 -0.000000103 -0.000000011 -0.000000068 22 6 0.000000148 0.000000089 -0.000000023 23 6 0.000000589 -0.000000065 0.000000038 24 6 0.000000450 -0.000000114 0.000000081 25 6 0.000000648 -0.000000181 0.000000136 26 6 0.000000900 -0.000000232 0.000000108 27 6 0.000001037 -0.000000271 0.000000240 28 6 0.000000890 -0.000000305 0.000000253 29 6 0.000000608 -0.000000250 0.000000218 30 6 0.000000506 -0.000000207 0.000000184 31 6 0.000001034 -0.000000388 0.000000252 32 1 -0.000000964 0.000000478 -0.000000457 33 1 -0.000000218 0.000000389 -0.000000422 34 1 -0.000000398 -0.000000022 0.000000126 35 1 -0.000001058 -0.000000182 0.000000398 36 1 -0.000000178 0.000000053 -0.000000056 37 1 0.000000779 -0.000000125 0.000000030 38 1 0.000001004 -0.000000187 0.000000102 39 1 0.000001226 -0.000000304 0.000000193 40 1 0.000000532 -0.000000303 0.000000270 41 1 0.000000295 -0.000000179 0.000000169 42 1 -0.000000382 0.000000316 -0.000000343 43 1 -0.000000149 0.000000364 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001226 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000029 Search for a local minimum. Step number 89 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 89 DE= -1.91D-11 DEPred=-1.12D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00352 0.00467 0.00488 0.00871 Eigenvalues --- 0.01234 0.01513 0.01535 0.01709 0.01788 Eigenvalues --- 0.01821 0.01878 0.01956 0.02020 0.02059 Eigenvalues --- 0.02064 0.02081 0.02127 0.02133 0.02166 Eigenvalues --- 0.02170 0.02180 0.02201 0.02208 0.02288 Eigenvalues --- 0.02306 0.02341 0.02430 0.02484 0.02506 Eigenvalues --- 0.02566 0.03787 0.04648 0.04924 0.05171 Eigenvalues --- 0.05510 0.06144 0.06403 0.07268 0.07407 Eigenvalues --- 0.07844 0.08211 0.09477 0.12604 0.12898 Eigenvalues --- 0.15515 0.15565 0.15808 0.15916 0.15972 Eigenvalues --- 0.15993 0.16003 0.16007 0.16024 0.16115 Eigenvalues --- 0.16223 0.16660 0.19069 0.20539 0.22037 Eigenvalues --- 0.22648 0.22927 0.23189 0.23312 0.23673 Eigenvalues --- 0.23876 0.24388 0.24610 0.24788 0.24905 Eigenvalues --- 0.25069 0.25169 0.25508 0.25831 0.26062 Eigenvalues --- 0.27110 0.28405 0.31867 0.33416 0.34040 Eigenvalues --- 0.34380 0.34625 0.34964 0.35212 0.35318 Eigenvalues --- 0.35359 0.35389 0.35457 0.35547 0.35690 Eigenvalues --- 0.35870 0.35936 0.36351 0.36591 0.39568 Eigenvalues --- 0.40234 0.40714 0.41112 0.41749 0.42389 Eigenvalues --- 0.43197 0.43733 0.44575 0.45362 0.45601 Eigenvalues --- 0.46199 0.46495 0.46660 0.46944 0.48973 Eigenvalues --- 0.49367 0.50625 0.51513 0.52090 0.52160 Eigenvalues --- 0.53203 0.53920 0.54526 0.55900 0.56582 Eigenvalues --- 0.59909 0.65760 1.26339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.67264421D-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: 0.44732 0.55268 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 -0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 -0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 -0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 -0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 -0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 -0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 -0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 -0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 -0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 -0.00000 0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 -0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 -0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 -0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 -0.00000 0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 0.00000 2.05016 R33 2.64118 -0.00000 -0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 -0.00000 0.00000 2.04338 R35 2.78146 -0.00000 -0.00000 0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 -0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 -0.00000 0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 0.00000 2.64881 R41 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 -0.00000 0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 0.00000 2.04888 A1 1.55379 0.00000 -0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 -0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 -0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 -0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 -0.00000 0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 -0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 -0.00000 0.00000 0.00000 2.15040 A11 2.12041 0.00000 0.00000 -0.00000 0.00000 2.12041 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 -0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 -0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 -0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 -0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 -0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 -0.00000 0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 -0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 -0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 -0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 0.00000 2.08259 A31 2.13207 -0.00000 -0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 -0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 -0.00000 0.00000 2.15320 A39 2.12876 -0.00000 -0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 -0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 -0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 0.00000 1.96466 A47 2.19018 -0.00000 -0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 -0.00000 0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 0.00000 2.10036 A51 2.23671 -0.00000 -0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 -0.00000 0.00000 2.00008 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 -0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 -0.00000 0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 0.00000 2.07758 A58 2.10690 -0.00000 -0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 -0.00000 0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 0.00000 2.07021 A61 2.09072 -0.00000 -0.00000 0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 0.00000 2.10084 A63 2.09162 0.00000 -0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 -0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 -0.00000 0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 -0.00000 0.00000 -0.00000 2.09093 A68 2.09134 0.00000 -0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 0.00000 2.10092 A70 2.10674 0.00000 -0.00000 0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 -0.00000 0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 -0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 -0.00000 0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 -0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 -0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 -0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 -0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 -0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 -0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 -0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 -0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 -0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 -0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 -0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 -0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 -0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 -0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 -0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 -0.00000 0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 -0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 -0.00000 0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 -0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 -0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 -0.00000 0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 -0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 -0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 -0.00000 0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 -0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 -0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10804 0.00000 0.00000 -0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 -0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 -0.00000 0.00000 -1.94748 D48 1.20700 0.00000 0.00000 -0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 -0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 -0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 -0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 -0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 -0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 -0.00000 0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 -0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10156 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 -0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 -0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 -0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 -0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 -0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 -0.00000 0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 -0.00000 0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 -0.00000 0.00000 0.00814 D76 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 -0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 -0.00000 0.00000 0.00676 D79 -3.06310 0.00000 0.00004 0.00000 0.00004 -3.06306 D80 0.07789 0.00000 0.00004 0.00000 0.00004 0.07793 D81 0.09098 0.00000 0.00004 0.00000 0.00004 0.09102 D82 -3.05122 0.00000 0.00004 0.00000 0.00004 -3.05118 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 -0.00000 0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D90 3.13939 0.00000 -0.00000 0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 -0.00000 0.00000 -3.14035 D93 3.13322 0.00000 -0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 -0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 -0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 -0.00000 0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 -0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.235103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184798 5.343186 7.723524 2 9 0 -0.332774 7.422841 1.451165 3 9 0 2.956457 10.172031 4.812075 4 8 0 2.719892 5.928275 5.038333 5 1 0 1.770026 5.751499 5.008541 6 7 0 5.165564 6.084199 1.616189 7 7 0 4.921302 8.146241 2.518978 8 7 0 4.750161 7.190525 3.460049 9 7 0 1.883257 7.714276 8.752760 10 7 0 -0.100702 9.169686 15.948713 11 6 0 5.167458 7.431750 1.436023 12 6 0 4.895171 5.971176 2.902125 13 6 0 4.418460 7.541081 4.817352 14 6 0 2.919767 7.320821 5.137692 15 6 0 2.017159 8.107176 4.122114 16 6 0 1.204389 7.406618 3.225045 17 6 0 0.443664 8.112378 2.303404 18 6 0 0.410590 9.510700 2.296936 19 6 0 1.250628 10.169613 3.163457 20 6 0 2.056181 9.500037 4.038300 21 6 0 2.568445 7.838159 6.474820 22 6 0 2.205174 7.114602 7.599463 23 6 0 1.744223 5.491290 9.353241 24 6 0 1.633763 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086601 6.428558 12.150751 27 6 0 0.735347 6.902412 13.404885 28 6 0 0.556609 8.278247 13.604548 29 6 0 0.734887 9.169364 12.537023 30 6 0 1.085681 8.685214 11.287146 31 6 0 0.194128 8.770668 14.897386 32 1 0 5.361692 7.901449 0.481395 33 1 0 4.795011 5.055297 3.466189 34 1 0 1.195818 6.324225 3.179035 35 1 0 -0.316381 10.018558 1.665165 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577279 4.609406 9.956269 38 1 0 1.227757 5.360879 12.019500 39 1 0 0.600399 6.214922 14.232786 40 1 0 0.596773 10.233723 12.693951 41 1 0 1.225613 9.366188 10.455142 42 1 0 4.677847 8.588587 4.957667 43 1 0 5.001609 6.923048 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071466 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836198 5.661353 5.639523 4.209120 4.811281 7 N 6.514052 5.410069 3.636308 4.014066 4.675816 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636035 4.766688 4.205559 4.229006 10 N 9.355177 14.604254 11.592049 11.725992 11.613396 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566541 5.616406 5.005368 3.049108 3.775153 13 C 4.273853 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045321 2.347293 3.638119 2.787519 2.498044 17 C 6.330693 1.343365 4.104842 4.175088 3.827630 18 C 7.068511 2.372146 3.639330 5.067731 4.830369 19 C 6.705317 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959777 23 C 1.694703 8.395690 6.633327 4.445370 4.352561 24 C 2.561587 8.533877 6.094022 4.903810 4.849485 25 C 3.994698 9.757137 7.091415 6.362677 6.285009 26 C 4.688753 10.839021 8.447846 7.314671 7.206708 27 C 6.067120 12.012625 9.458335 8.653702 8.537783 28 C 6.771412 12.215869 9.308773 9.142331 9.041470 29 C 6.317567 11.273265 8.100341 8.406858 8.332548 30 C 5.007654 10.017591 6.901953 7.022750 6.963899 31 C 8.196017 13.523873 10.550250 10.566911 10.458876 32 H 8.311786 5.796245 5.449357 5.624784 6.165825 33 H 5.002099 5.996646 5.601130 2.745878 3.466134 34 H 4.753199 2.555207 4.535667 2.436507 2.001206 35 H 8.051007 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159723 7.701147 5.218341 5.081490 38 H 4.401324 10.880104 8.836433 7.161362 7.042740 39 H 6.755793 12.872441 10.486158 9.439936 9.309645 40 H 7.151526 11.626064 8.227751 9.036206 8.973984 41 H 4.956442 9.342205 5.957298 6.587408 6.559560 42 H 4.939421 6.225821 2.343432 3.304142 4.062891 43 H 3.918032 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061620 16 C 4.475278 3.854998 3.560115 5.577737 12.911367 17 C 5.184797 4.482952 4.553412 6.620054 13.697032 18 C 5.900348 4.717793 5.056473 6.861017 13.665604 19 C 5.866121 4.240664 4.605395 6.137524 12.895298 20 C 5.215634 3.514260 3.595240 5.044302 12.108642 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990604 6.830284 2.306854 7.773969 24 C 8.884563 8.037238 7.014761 1.343506 6.862568 25 C 10.305960 9.343188 8.376690 2.437962 5.390933 26 C 11.301926 10.508398 9.462059 3.719418 4.831975 27 C 12.620208 11.729122 10.728537 4.859947 3.508642 28 C 13.029853 11.914606 11.030861 5.061413 2.592649 29 C 12.182519 10.905690 10.120756 4.213868 3.512525 30 C 10.813793 9.585575 8.770744 2.828773 4.834504 31 C 14.433381 13.265032 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273053 4.199362 3.669168 5.785433 13.146950 35 H 6.747837 5.627423 6.073651 7.770594 14.310375 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676603 3.343991 7.714995 38 H 11.147125 10.566951 9.434996 4.079185 5.631210 39 H 13.417763 12.633824 11.585517 5.824472 3.488062 40 H 12.681058 11.251187 10.572447 4.851355 3.494584 41 H 10.218697 8.839066 8.129408 2.461588 5.654824 42 H 4.204201 2.490410 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975854 4.737649 3.845886 2.404916 18 C 5.262223 5.745080 5.127857 4.377378 2.807529 19 C 5.081483 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621120 23 C 8.841169 7.195531 5.650440 4.743410 5.855087 24 C 9.039274 7.619399 5.695113 4.798117 5.768093 25 C 10.400924 9.043798 7.012343 6.164793 7.039774 26 C 11.509352 10.012567 8.131281 7.303398 8.254859 27 C 12.774093 11.334871 9.365839 8.561146 9.447980 28 C 13.040302 11.776568 9.626636 8.842445 9.595781 29 C 12.078874 10.971219 8.707086 7.933531 8.578062 30 C 10.736698 9.601395 7.367135 6.560580 7.248410 31 C 14.413015 13.184205 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067666 6.713542 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689704 6.816543 38 H 11.481278 9.846264 8.173420 7.352792 8.398453 39 H 13.641695 12.119751 10.246301 9.451096 10.383329 40 H 12.469289 11.511968 9.159499 8.424865 8.945171 41 H 10.031186 9.057585 6.731268 5.943817 6.505298 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089221 5.470137 4.288867 23 C 6.443189 7.632939 8.229561 7.774559 6.664530 24 C 6.548691 7.633810 7.999290 7.380098 6.304284 25 C 7.851819 8.847347 9.090760 8.413261 7.412851 26 C 8.979905 10.010937 10.346703 9.736213 8.728455 27 C 10.203105 11.171033 11.414691 10.762293 9.809443 28 C 10.436160 11.302926 11.375516 10.633687 9.759846 29 C 9.488975 10.292181 10.250906 9.440880 8.607175 30 C 8.163722 9.024851 9.053234 8.259840 7.358775 31 C 11.795118 12.613643 12.624019 11.864161 11.041692 32 H 5.005561 5.248924 5.513555 5.407298 5.112090 33 H 4.298770 5.443532 6.359317 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298824 8.492482 9.167837 8.784355 7.692203 38 H 9.029288 10.128577 10.602690 10.077398 9.028758 39 H 11.088522 12.080359 12.383970 11.772528 10.809201 40 H 9.900601 10.605990 10.423788 9.553112 8.808432 41 H 7.490973 8.284583 8.200090 7.335856 6.471756 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161620 3.791413 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228426 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644906 7.241355 8.686906 34 H 3.877925 4.602574 6.254227 6.589412 7.958679 35 H 6.017404 7.071570 9.156897 8.892208 9.919483 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940845 38 H 6.219151 4.854649 2.718949 2.747663 2.166344 39 H 8.166648 6.883727 5.063787 4.656661 3.406818 40 H 6.950094 6.186249 5.913346 4.627141 3.406991 41 H 4.470015 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125395 5.930432 7.121787 43 H 2.774476 3.498904 5.240922 5.406959 6.719446 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514778 13.762911 13.980270 12.975095 11.647437 33 H 9.542524 10.893594 11.451541 10.755938 9.386309 34 H 8.972987 10.252529 10.626294 9.791794 8.445582 35 H 11.171570 12.191699 12.097094 10.955528 9.814586 36 H 6.257556 7.326545 7.312980 6.216656 4.919297 37 H 2.892374 4.226071 5.273718 5.306895 4.315682 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324856 9.473224 9.583813 8.563345 7.278413 43 H 7.728780 8.978035 9.337701 8.526207 7.202058 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012836 5.207629 3.827117 0.000000 35 H 13.300734 6.174462 7.348740 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606349 10.720661 7.257669 7.001216 10.079052 38 H 4.580096 12.516860 9.272423 8.892856 11.458211 39 H 2.671814 14.649746 11.612886 11.070316 13.162570 40 H 2.675402 13.315047 11.383888 10.304206 11.068617 41 H 4.599145 10.896249 8.953762 7.886455 8.948019 42 H 10.905728 4.580045 3.836975 4.518339 6.150423 43 H 10.711543 5.130924 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615603 2.223466 0.000000 39 H 8.329293 4.671250 2.453895 0.000000 40 H 6.537293 6.331607 4.959600 4.303347 0.000000 41 H 4.105428 4.795782 4.299968 4.959029 2.482000 42 H 2.687251 7.101650 8.496512 10.406138 8.900097 43 H 3.322580 6.073734 7.688780 9.800071 9.057598 41 42 43 41 H 0.000000 42 H 6.537952 0.000000 43 H 6.687912 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350463598 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000036 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3025. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3025. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3231 1011. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000371 -0.000000017 -0.000000045 2 9 -0.000000770 -0.000000181 0.000000360 3 9 -0.000000545 0.000000169 -0.000000025 4 8 -0.000000081 0.000000108 -0.000000108 5 1 -0.000000074 -0.000000016 0.000000023 6 7 -0.000000594 0.000000444 -0.000000483 7 7 -0.000000700 0.000000369 -0.000000381 8 7 -0.000000455 0.000000382 -0.000000382 9 7 0.000000257 -0.000000052 0.000000025 10 7 0.000001134 -0.000000426 0.000000347 11 6 -0.000000773 0.000000436 -0.000000435 12 6 -0.000000397 0.000000388 -0.000000418 13 6 -0.000000307 0.000000289 -0.000000334 14 6 -0.000000222 0.000000146 -0.000000133 15 6 -0.000000470 -0.000000022 0.000000024 16 6 -0.000000499 -0.000000026 0.000000147 17 6 -0.000000705 -0.000000044 0.000000272 18 6 -0.000000881 -0.000000118 0.000000305 19 6 -0.000000888 -0.000000052 0.000000116 20 6 -0.000000673 -0.000000003 0.000000027 21 6 -0.000000086 0.000000043 -0.000000068 22 6 0.000000147 -0.000000004 0.000000006 23 6 0.000000592 -0.000000111 0.000000022 24 6 0.000000495 -0.000000112 0.000000056 25 6 0.000000631 -0.000000182 0.000000136 26 6 0.000000884 -0.000000227 0.000000133 27 6 0.000001012 -0.000000299 0.000000188 28 6 0.000000891 -0.000000310 0.000000250 29 6 0.000000645 -0.000000250 0.000000231 30 6 0.000000521 -0.000000199 0.000000161 31 6 0.000001012 -0.000000356 0.000000342 32 1 -0.000000966 0.000000477 -0.000000455 33 1 -0.000000214 0.000000351 -0.000000423 34 1 -0.000000398 -0.000000033 0.000000117 35 1 -0.000001011 -0.000000196 0.000000422 36 1 -0.000000194 0.000000057 -0.000000033 37 1 0.000000776 -0.000000125 0.000000032 38 1 0.000000984 -0.000000200 0.000000092 39 1 0.000001207 -0.000000314 0.000000204 40 1 0.000000544 -0.000000274 0.000000279 41 1 0.000000319 -0.000000169 0.000000168 42 1 -0.000000393 0.000000315 -0.000000344 43 1 -0.000000124 0.000000343 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001207 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000014 Search for a local minimum. Step number 90 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 90 DE= -1.05D-11 DEPred=-1.24D-11 R= 8.47D-01 Trust test= 8.47D-01 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00085 0.00347 0.00458 0.00480 0.00879 Eigenvalues --- 0.01239 0.01512 0.01534 0.01708 0.01788 Eigenvalues --- 0.01822 0.01873 0.01969 0.02023 0.02061 Eigenvalues --- 0.02064 0.02077 0.02127 0.02133 0.02160 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02268 Eigenvalues --- 0.02292 0.02339 0.02431 0.02484 0.02506 Eigenvalues --- 0.02565 0.03777 0.04651 0.04926 0.05147 Eigenvalues --- 0.05510 0.06155 0.06405 0.07263 0.07405 Eigenvalues --- 0.07839 0.08212 0.09484 0.12611 0.12850 Eigenvalues --- 0.15453 0.15576 0.15826 0.15914 0.15975 Eigenvalues --- 0.15992 0.16003 0.16007 0.16026 0.16116 Eigenvalues --- 0.16219 0.16590 0.19071 0.20614 0.22040 Eigenvalues --- 0.22640 0.22934 0.23179 0.23300 0.23673 Eigenvalues --- 0.23879 0.24385 0.24610 0.24797 0.24906 Eigenvalues --- 0.25069 0.25163 0.25515 0.25828 0.26033 Eigenvalues --- 0.27147 0.28427 0.31857 0.33424 0.34089 Eigenvalues --- 0.34390 0.34625 0.34965 0.35214 0.35317 Eigenvalues --- 0.35358 0.35385 0.35457 0.35546 0.35692 Eigenvalues --- 0.35873 0.35936 0.36395 0.36576 0.39592 Eigenvalues --- 0.40264 0.40640 0.41125 0.41744 0.42390 Eigenvalues --- 0.43143 0.43697 0.44599 0.45360 0.45598 Eigenvalues --- 0.46194 0.46470 0.46666 0.46909 0.48971 Eigenvalues --- 0.49415 0.50604 0.51564 0.52116 0.52194 Eigenvalues --- 0.53137 0.53893 0.54514 0.55926 0.56607 Eigenvalues --- 0.59930 0.65854 1.26327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.05524212D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.45876252D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 -0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00008 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89376 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06306 -0.00000 0.00000 -0.00004 -0.00004 -3.06310 D80 0.07793 -0.00000 0.00000 -0.00004 -0.00004 0.07789 D81 0.09102 -0.00000 0.00000 -0.00004 -0.00004 0.09098 D82 -3.05118 -0.00000 0.00000 -0.00004 -0.00004 -3.05122 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13939 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.609212D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184809 5.343186 7.723527 2 9 0 -0.332775 7.422817 1.451168 3 9 0 2.956441 10.172032 4.812073 4 8 0 2.719903 5.928275 5.038335 5 1 0 1.770038 5.751493 5.008543 6 7 0 5.165568 6.084211 1.616187 7 7 0 4.921298 8.146253 2.518976 8 7 0 4.750163 7.190536 3.460047 9 7 0 1.883258 7.714275 8.752761 10 7 0 -0.100701 9.169690 15.948711 11 6 0 5.167456 7.431763 1.436021 12 6 0 4.895177 5.971187 2.902123 13 6 0 4.418462 7.541091 4.817351 14 6 0 2.919770 7.320822 5.137693 15 6 0 2.017156 8.107171 4.122115 16 6 0 1.204390 7.406607 3.225047 17 6 0 0.443659 8.112361 2.303407 18 6 0 0.410576 9.510682 2.296937 19 6 0 1.250611 10.169601 3.163457 20 6 0 2.056169 9.500031 4.038299 21 6 0 2.568447 7.838159 6.474821 22 6 0 2.205179 7.114602 7.599464 23 6 0 1.744231 5.491289 9.353242 24 6 0 1.633766 6.831452 9.734283 25 6 0 1.264325 7.310650 11.076049 26 6 0 1.086553 6.428554 12.150740 27 6 0 0.735299 6.902409 13.404873 28 6 0 0.556610 8.278249 13.604548 29 6 0 0.734934 9.169369 12.537033 30 6 0 1.085728 8.685218 11.287156 31 6 0 0.194129 8.770672 14.897385 32 1 0 5.361686 7.901462 0.481393 33 1 0 4.795023 5.055308 3.466187 34 1 0 1.195826 6.324214 3.179038 35 1 0 -0.316399 10.018535 1.665166 36 1 0 2.580948 8.914993 6.606243 37 1 0 1.577293 4.609404 9.956272 38 1 0 1.227668 5.360871 12.019481 39 1 0 0.600313 6.214916 14.232766 40 1 0 0.596858 10.233732 12.693970 41 1 0 1.225697 9.366195 10.455161 42 1 0 4.677842 8.588598 4.957665 43 1 0 5.001615 6.923062 5.505282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071462 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457585 4.581192 0.966635 0.000000 6 N 6.836201 5.661349 5.639522 4.209120 4.811280 7 N 6.514054 5.410070 3.636308 4.014067 4.675817 8 N 5.307636 5.470448 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766687 4.205559 4.229007 10 N 9.355178 14.604252 11.592045 11.725992 11.613398 11 C 7.265746 5.500259 4.878052 4.607348 5.208519 12 C 5.566544 5.616403 5.005367 3.049108 3.775151 13 C 4.273856 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529039 16 C 5.045319 2.347293 3.638119 2.787518 2.498043 17 C 6.330690 1.343365 4.104842 4.175087 3.827629 18 C 7.068508 2.372146 3.639330 5.067731 4.830367 19 C 6.705315 3.603313 2.372298 4.864446 4.815997 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959778 23 C 1.694703 8.395685 6.633327 4.445370 4.352560 24 C 2.561587 8.533873 6.094021 4.903810 4.849484 25 C 3.994698 9.757133 7.091414 6.362677 6.285009 26 C 4.688753 10.838998 8.447848 7.314671 7.206701 27 C 6.067121 12.012605 9.458336 8.653702 8.537778 28 C 6.771413 12.215867 9.308771 9.142331 9.041471 29 C 6.317568 11.273280 8.100335 8.406859 8.332555 30 C 5.007655 10.017608 6.901948 7.022751 6.963907 31 C 8.196018 13.523871 10.550246 10.566912 10.458878 32 H 8.311789 5.796245 5.449356 5.624785 6.165825 33 H 5.002102 5.996642 5.601130 2.745877 3.466132 34 H 4.753197 2.555207 4.535667 2.436507 2.001204 35 H 8.051004 2.604575 4.542915 6.109634 5.808531 36 H 3.763383 6.106649 2.222653 3.376111 3.635650 37 H 2.427481 9.159718 7.701146 5.218341 5.081489 38 H 4.401325 10.880066 8.836439 7.161363 7.042727 39 H 6.755793 12.872410 10.486161 9.439936 9.309635 40 H 7.151527 11.626093 8.227741 9.036206 8.973996 41 H 4.956443 9.342239 5.957289 6.587409 6.559575 42 H 4.939424 6.225820 2.343433 3.304142 4.062891 43 H 3.918037 6.718728 3.901164 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123628 14 C 4.355895 3.397813 2.486324 3.781253 11.376277 15 C 4.503836 3.317472 2.957681 4.649212 12.061619 16 C 4.475276 3.854999 3.560114 5.577736 12.911365 17 C 5.184794 4.482953 4.553411 6.620052 13.697030 18 C 5.900345 4.717793 5.056473 6.861015 13.665600 19 C 5.866118 4.240664 4.605394 6.137523 12.895293 20 C 5.215632 3.514260 3.595240 5.044301 12.108638 21 C 5.781669 4.612975 3.777322 2.381982 9.932368 22 C 6.754645 5.852604 4.859782 1.339154 8.902269 23 C 8.480515 7.990606 6.830287 2.306854 7.773971 24 C 8.884565 8.037240 7.014764 1.343506 6.862569 25 C 10.305962 9.343189 8.376692 2.437962 5.390934 26 C 11.301936 10.508408 9.462072 3.719420 4.831975 27 C 12.620217 11.729130 10.728547 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182512 10.905681 10.120747 4.213866 3.512525 30 C 10.813787 9.585565 8.770735 2.828771 4.834504 31 C 14.433382 13.265031 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452478 33 H 2.149057 3.235289 2.135708 6.595175 14.025322 34 H 4.273050 4.199363 3.669167 5.785432 13.146950 35 H 6.747834 5.627424 6.073650 7.770592 14.310371 36 H 6.292396 4.772206 4.192588 2.556566 9.723056 37 H 9.198250 8.888478 7.676606 3.343991 7.714999 38 H 11.147144 10.566970 9.435017 4.079188 5.631209 39 H 13.417777 12.633838 11.585533 5.824473 3.488062 40 H 12.681046 11.251171 10.572432 4.851352 3.494584 41 H 10.218683 8.839048 8.129389 2.461584 5.654824 42 H 4.204201 2.490410 2.050041 4.793422 11.998969 43 H 3.981911 3.228107 2.077921 4.571245 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786002 2.563214 1.569858 0.000000 16 C 4.348234 3.973238 3.589397 2.570623 1.398610 17 C 4.850755 4.975851 4.737649 3.845886 2.404916 18 C 5.262222 5.745078 5.127857 4.377378 2.807529 19 C 5.081483 5.565774 4.436182 3.846979 2.400049 20 C 4.552987 4.669433 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845708 5.532495 3.580596 2.571670 3.621119 23 C 8.841171 7.195534 5.650443 4.743410 5.855085 24 C 9.039275 7.619401 5.695115 4.798117 5.768091 25 C 10.400925 9.043800 7.012345 6.164793 7.039772 26 C 11.509362 10.012578 8.131295 7.303400 8.254853 27 C 12.774101 11.334881 9.365850 8.561148 9.447974 28 C 13.040302 11.776570 9.626637 8.842444 9.595780 29 C 12.078866 10.971212 8.707075 7.933528 8.578065 30 C 10.736690 9.601388 7.367124 6.560578 7.248414 31 C 14.413015 13.184206 10.998361 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178594 34 H 4.476451 3.726460 3.814477 2.793124 2.177823 35 H 6.067665 6.713540 6.204265 5.459752 3.890423 36 H 5.968349 5.267082 2.909330 2.193814 2.672326 37 H 9.666936 7.913522 6.563195 5.689704 6.816541 38 H 11.481296 9.846285 8.173445 7.352797 8.398443 39 H 13.641709 12.119767 10.246319 9.451099 10.383320 40 H 12.469275 11.511955 9.159481 8.424861 8.945177 41 H 10.031171 9.057569 6.731245 5.943812 6.505307 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773776 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496929 5.669806 6.089220 5.470136 4.288866 23 C 6.443186 7.632935 8.229557 7.774555 6.664529 24 C 6.548688 7.633807 7.999286 7.380095 6.304282 25 C 7.851817 8.847344 9.090756 8.413257 7.412849 26 C 8.979892 10.010919 10.346685 9.736201 8.728449 27 C 10.203094 11.171016 11.414674 10.762281 9.809437 28 C 10.436159 11.302923 11.375512 10.633683 9.759843 29 C 9.488983 10.292192 10.250916 9.440885 8.607176 30 C 8.163732 9.024864 9.053246 8.259847 7.358777 31 C 11.795117 12.613641 12.624015 11.864157 11.041689 32 H 5.005560 5.248924 5.513554 5.407297 5.112089 33 H 4.298767 5.443528 6.359314 6.229807 5.252066 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870998 4.861633 3.898283 2.685516 37 H 7.298821 8.492478 9.167833 8.784352 7.692201 38 H 9.029266 10.128547 10.602662 10.077379 9.028750 39 H 11.088504 12.080334 12.383945 11.772512 10.809193 40 H 9.900617 10.606012 10.423809 9.553124 8.808435 41 H 7.490994 8.284611 8.200117 7.335873 6.471762 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033163 4.736676 3.022747 2.510186 1.401663 27 C 7.229225 5.992357 4.407371 3.779618 2.422799 28 C 7.421197 6.335052 5.220267 4.269945 2.798288 29 C 6.471809 5.546465 4.968247 3.758878 2.422719 30 C 5.106323 4.161619 3.791415 2.479558 1.402105 31 C 8.800373 7.748970 6.625307 5.700066 4.228427 32 H 6.612668 7.826215 9.879506 10.032861 11.374716 33 H 4.664094 5.294522 6.644910 7.241358 8.686909 34 H 3.877925 4.602573 6.254224 6.589410 7.958677 35 H 6.017404 7.071568 9.156892 8.892204 9.919478 36 H 1.084896 2.090239 4.468540 3.875942 4.928141 37 H 4.850540 3.496398 1.081311 2.233823 2.940847 38 H 6.219156 4.854652 2.718947 2.747664 2.166344 39 H 8.166651 6.883729 5.063787 4.656661 3.406818 40 H 6.950090 6.186247 5.913349 4.627141 3.406991 41 H 4.470009 3.766173 4.061773 2.666666 2.147617 42 H 2.704528 3.907152 6.125398 5.930434 7.121789 43 H 2.774476 3.498906 5.240928 5.406963 6.719450 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514787 13.762918 13.980269 12.975087 11.647429 33 H 9.542537 10.893605 11.451544 10.755932 9.386302 34 H 8.972975 10.252518 10.626294 9.791804 8.445594 35 H 11.171549 12.191679 12.097089 10.955541 9.814601 36 H 6.257559 7.326547 7.312979 6.216651 4.919291 37 H 2.892373 4.226071 5.273721 5.306899 4.315686 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324871 9.473237 9.583812 8.563331 7.278398 43 H 7.728801 8.978052 9.337704 8.526194 7.202043 31 32 33 34 35 31 C 0.000000 32 H 15.338840 0.000000 33 H 12.870293 4.163016 0.000000 34 H 12.012836 5.207628 3.827113 0.000000 35 H 13.300730 6.174461 7.348737 4.269267 0.000000 36 H 8.629066 6.802466 5.446030 4.514026 5.833238 37 H 6.606352 10.720663 7.257673 7.001214 10.079047 38 H 4.580096 12.516877 9.272445 8.892833 11.458177 39 H 2.671814 14.649758 11.612903 11.070298 13.162540 40 H 2.675402 13.315033 11.383876 10.304224 11.068643 41 H 4.599145 10.896234 8.953748 7.886477 8.948051 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711545 5.130924 2.772921 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615610 2.223460 0.000000 39 H 8.329297 4.671249 2.453895 0.000000 40 H 6.537286 6.331612 4.959600 4.303347 0.000000 41 H 4.105418 4.795787 4.299968 4.959029 2.482000 42 H 2.687249 7.101652 8.496539 10.406158 8.900074 43 H 3.322580 6.073738 7.688817 9.800098 9.057575 41 42 43 41 H 0.000000 42 H 6.537923 0.000000 43 H 6.687882 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551797 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2351064848 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2432 2276. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 945 573. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000373 -0.000000037 -0.000000045 2 9 -0.000000757 -0.000000172 0.000000366 3 9 -0.000000565 0.000000128 -0.000000063 4 8 -0.000000144 0.000000032 -0.000000104 5 1 -0.000000002 0.000000006 0.000000029 6 7 -0.000000579 0.000000410 -0.000000435 7 7 -0.000000734 0.000000384 -0.000000422 8 7 -0.000000436 0.000000342 -0.000000347 9 7 0.000000259 -0.000000096 0.000000038 10 7 0.000001125 -0.000000418 0.000000373 11 6 -0.000000758 0.000000487 -0.000000444 12 6 -0.000000424 0.000000366 -0.000000462 13 6 -0.000000292 0.000000271 -0.000000316 14 6 -0.000000200 0.000000186 -0.000000118 15 6 -0.000000433 0.000000047 0.000000071 16 6 -0.000000545 -0.000000027 0.000000092 17 6 -0.000000757 -0.000000169 0.000000235 18 6 -0.000000876 -0.000000106 0.000000270 19 6 -0.000000775 -0.000000013 0.000000230 20 6 -0.000000701 0.000000045 0.000000032 21 6 -0.000000095 0.000000008 -0.000000076 22 6 0.000000145 0.000000047 -0.000000006 23 6 0.000000590 -0.000000064 0.000000032 24 6 0.000000473 -0.000000118 0.000000071 25 6 0.000000638 -0.000000185 0.000000136 26 6 0.000000900 -0.000000220 0.000000096 27 6 0.000001031 -0.000000312 0.000000211 28 6 0.000000897 -0.000000317 0.000000227 29 6 0.000000629 -0.000000232 0.000000197 30 6 0.000000513 -0.000000223 0.000000170 31 6 0.000001012 -0.000000356 0.000000337 32 1 -0.000000965 0.000000478 -0.000000456 33 1 -0.000000216 0.000000376 -0.000000422 34 1 -0.000000398 -0.000000031 0.000000126 35 1 -0.000001049 -0.000000183 0.000000401 36 1 -0.000000185 0.000000062 -0.000000046 37 1 0.000000778 -0.000000115 0.000000022 38 1 0.000000995 -0.000000186 0.000000102 39 1 0.000001217 -0.000000307 0.000000206 40 1 0.000000533 -0.000000286 0.000000280 41 1 0.000000302 -0.000000175 0.000000173 42 1 -0.000000386 0.000000320 -0.000000345 43 1 -0.000000140 0.000000355 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001217 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000017 Search for a local minimum. Step number 91 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 91 DE= -1.55D-11 DEPred=-3.61D-12 R= 4.28D+00 Trust test= 4.28D+00 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00361 0.00463 0.00484 0.00871 Eigenvalues --- 0.01235 0.01512 0.01535 0.01708 0.01788 Eigenvalues --- 0.01821 0.01876 0.01955 0.02021 0.02059 Eigenvalues --- 0.02064 0.02080 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02179 0.02201 0.02208 0.02284 Eigenvalues --- 0.02295 0.02340 0.02431 0.02484 0.02506 Eigenvalues --- 0.02564 0.03781 0.04650 0.04925 0.05167 Eigenvalues --- 0.05510 0.06158 0.06402 0.07268 0.07405 Eigenvalues --- 0.07845 0.08209 0.09477 0.12603 0.12882 Eigenvalues --- 0.15484 0.15565 0.15809 0.15913 0.15972 Eigenvalues --- 0.15993 0.16003 0.16007 0.16024 0.16116 Eigenvalues --- 0.16222 0.16630 0.19072 0.20562 0.22038 Eigenvalues --- 0.22647 0.22927 0.23180 0.23300 0.23672 Eigenvalues --- 0.23875 0.24386 0.24613 0.24789 0.24905 Eigenvalues --- 0.25069 0.25168 0.25516 0.25830 0.26058 Eigenvalues --- 0.27111 0.28415 0.31863 0.33419 0.34048 Eigenvalues --- 0.34382 0.34626 0.34966 0.35213 0.35319 Eigenvalues --- 0.35358 0.35385 0.35457 0.35547 0.35690 Eigenvalues --- 0.35873 0.35937 0.36358 0.36593 0.39564 Eigenvalues --- 0.40237 0.40662 0.41122 0.41740 0.42391 Eigenvalues --- 0.43187 0.43706 0.44578 0.45363 0.45620 Eigenvalues --- 0.46202 0.46483 0.46662 0.46928 0.48977 Eigenvalues --- 0.49384 0.50631 0.51513 0.52098 0.52176 Eigenvalues --- 0.53157 0.53901 0.54515 0.55915 0.56589 Eigenvalues --- 0.59913 0.65776 1.26331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.36861013D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.21046920D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 -0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94749 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89376 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06310 0.00000 0.00000 0.00005 0.00005 -3.06305 D80 0.07789 0.00000 0.00000 0.00005 0.00005 0.07793 D81 0.09098 0.00000 0.00000 0.00005 0.00005 0.09103 D82 -3.05122 0.00000 0.00000 0.00005 0.00005 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13939 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.315650D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184797 5.343186 7.723524 2 9 0 -0.332775 7.422843 1.451165 3 9 0 2.956459 10.172030 4.812076 4 8 0 2.719892 5.928275 5.038333 5 1 0 1.770025 5.751499 5.008540 6 7 0 5.165564 6.084198 1.616189 7 7 0 4.921302 8.146240 2.518978 8 7 0 4.750161 7.190524 3.460049 9 7 0 1.883257 7.714276 8.752760 10 7 0 -0.100702 9.169686 15.948712 11 6 0 5.167458 7.431750 1.436023 12 6 0 4.895171 5.971175 2.902124 13 6 0 4.418461 7.541080 4.817352 14 6 0 2.919767 7.320820 5.137692 15 6 0 2.017159 8.107176 4.122115 16 6 0 1.204389 7.406619 3.225045 17 6 0 0.443664 8.112380 2.303405 18 6 0 0.410591 9.510702 2.296937 19 6 0 1.250630 10.169614 3.163458 20 6 0 2.056182 9.500037 4.038301 21 6 0 2.568446 7.838158 6.474820 22 6 0 2.205174 7.114602 7.599463 23 6 0 1.744221 5.491290 9.353240 24 6 0 1.633763 6.831453 9.734282 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086605 6.428558 12.150752 27 6 0 0.735351 6.902412 13.404886 28 6 0 0.556609 8.278247 13.604548 29 6 0 0.734882 9.169364 12.537022 30 6 0 1.085677 8.685213 11.287144 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361692 7.901448 0.481395 33 1 0 4.795011 5.055296 3.466188 34 1 0 1.195817 6.324226 3.179035 35 1 0 -0.316381 10.018560 1.665167 36 1 0 2.580952 8.914992 6.606243 37 1 0 1.577276 4.609406 9.956269 38 1 0 1.227765 5.360880 12.019502 39 1 0 0.600407 6.214923 14.232788 40 1 0 0.596765 10.233723 12.693949 41 1 0 1.225605 9.366188 10.455140 42 1 0 4.677848 8.588586 4.957667 43 1 0 5.001609 6.923046 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071465 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941688 4.256362 0.000000 5 H 2.776669 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811281 7 N 6.514052 5.410069 3.636307 4.014066 4.675816 8 N 5.307633 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766688 4.205559 4.229006 10 N 9.355177 14.604252 11.592049 11.725992 11.613397 11 C 7.265744 5.500261 4.878052 4.607348 5.208519 12 C 5.566542 5.616408 5.005368 3.049109 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045321 2.347293 3.638119 2.787519 2.498044 17 C 6.330693 1.343365 4.104842 4.175088 3.827630 18 C 7.068510 2.372146 3.639330 5.067732 4.830369 19 C 6.705317 3.603313 2.372298 4.864447 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959778 23 C 1.694703 8.395689 6.633327 4.445370 4.352562 24 C 2.561587 8.533876 6.094022 4.903810 4.849485 25 C 3.994698 9.757136 7.091415 6.362677 6.285010 26 C 4.688753 10.839022 8.447846 7.314671 7.206709 27 C 6.067120 12.012625 9.458335 8.653702 8.537784 28 C 6.771412 12.215868 9.308773 9.142331 9.041470 29 C 6.317567 11.273262 8.100342 8.406858 8.332548 30 C 5.007654 10.017588 6.901954 7.022750 6.963898 31 C 8.196017 13.523872 10.550250 10.566912 10.458877 32 H 8.311787 5.796246 5.449356 5.624784 6.165825 33 H 5.002100 5.996648 5.601130 2.745879 3.466134 34 H 4.753199 2.555207 4.535667 2.436508 2.001205 35 H 8.051007 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159722 7.701147 5.218341 5.081490 38 H 4.401324 10.880107 8.836433 7.161362 7.042742 39 H 6.755793 12.872443 10.486158 9.439936 9.309646 40 H 7.151526 11.626060 8.227751 9.036206 8.973983 41 H 4.956442 9.342200 5.957299 6.587408 6.559559 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918032 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042040 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123629 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503839 3.317472 2.957682 4.649213 12.061620 16 C 4.475280 3.854998 3.560116 5.577737 12.911366 17 C 5.184798 4.482952 4.553413 6.620053 13.697031 18 C 5.900349 4.717793 5.056474 6.861016 13.665602 19 C 5.866122 4.240664 4.605395 6.137524 12.895296 20 C 5.215635 3.514260 3.595240 5.044301 12.108641 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990604 6.830284 2.306854 7.773969 24 C 8.884563 8.037238 7.014761 1.343506 6.862568 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301925 10.508397 9.462059 3.719418 4.831976 27 C 12.620208 11.729121 10.728536 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182520 10.905691 10.120757 4.213868 3.512525 30 C 10.813794 9.585576 8.770745 2.828773 4.834504 31 C 14.433382 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273054 4.199362 3.669169 5.785432 13.146949 35 H 6.747839 5.627424 6.073652 7.770593 14.310373 36 H 6.292397 4.772206 4.192588 2.556567 9.723059 37 H 9.198248 8.888476 7.676604 3.343991 7.714995 38 H 11.147124 10.566949 9.434994 4.079184 5.631210 39 H 13.417762 12.633823 11.585516 5.824472 3.488062 40 H 12.681059 11.251189 10.572449 4.851355 3.494584 41 H 10.218698 8.839068 8.129410 2.461588 5.654825 42 H 4.204201 2.490411 2.050041 4.793421 11.998971 43 H 3.981910 3.228107 2.077921 4.571243 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563215 1.569858 0.000000 16 C 4.348235 3.973242 3.589398 2.570623 1.398610 17 C 4.850757 4.975856 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127858 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621119 23 C 8.841169 7.195531 5.650440 4.743410 5.855086 24 C 9.039274 7.619399 5.695113 4.798117 5.768092 25 C 10.400924 9.043798 7.012343 6.164793 7.039774 26 C 11.509351 10.012566 8.131280 7.303398 8.254859 27 C 12.774093 11.334871 9.365838 8.561146 9.447980 28 C 13.040303 11.776569 9.626636 8.842445 9.595781 29 C 12.078875 10.971220 8.707087 7.933531 8.578061 30 C 10.736699 9.601396 7.367137 6.560581 7.248409 31 C 14.413015 13.184205 10.998362 10.236347 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476453 3.726465 3.814478 2.793124 2.177823 35 H 6.067668 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689704 6.816542 38 H 11.481277 9.846263 8.173419 7.352792 8.398453 39 H 13.641695 12.119751 10.246300 9.451096 10.383329 40 H 12.469290 11.511970 9.159501 8.424866 8.945170 41 H 10.031188 9.057586 6.731270 5.943817 6.505296 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745117 2.395919 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993473 22 C 4.496930 5.669807 6.089220 5.470136 4.288867 23 C 6.443189 7.632938 8.229560 7.774558 6.664530 24 C 6.548690 7.633810 7.999289 7.380097 6.304283 25 C 7.851819 8.847346 9.090758 8.413260 7.412850 26 C 8.979906 10.010937 10.346703 9.736213 8.728455 27 C 10.203106 11.171033 11.414691 10.762293 9.809443 28 C 10.436160 11.302925 11.375514 10.633686 9.759845 29 C 9.488973 10.292178 10.250903 9.440878 8.607174 30 C 8.163721 9.024849 9.053231 8.259838 7.358774 31 C 11.795117 12.613642 12.624018 11.864160 11.041692 32 H 5.005561 5.248925 5.513556 5.407298 5.112090 33 H 4.298772 5.443533 6.359319 6.229810 5.252069 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298823 8.492481 9.167836 8.784354 7.692202 38 H 9.029289 10.128579 10.602691 10.077398 9.028758 39 H 11.088523 12.080360 12.383971 11.772529 10.809201 40 H 9.900599 10.605986 10.423784 9.553109 8.808430 41 H 7.490970 8.284579 8.200086 7.335853 6.471754 42 H 4.057578 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169838 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161621 3.791413 2.479557 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294522 6.644907 7.241355 8.686907 34 H 3.877925 4.602573 6.254226 6.589412 7.958678 35 H 6.017403 7.071569 9.156896 8.892207 9.919481 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219150 4.854649 2.718949 2.747662 2.166344 39 H 8.166648 6.883727 5.063788 4.656661 3.406818 40 H 6.950095 6.186249 5.913346 4.627141 3.406991 41 H 4.470016 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125396 5.930432 7.121787 43 H 2.774476 3.498904 5.240923 5.406959 6.719446 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514778 13.762911 13.980270 12.975096 11.647438 33 H 9.542524 10.893593 11.451542 10.755939 9.386310 34 H 8.972988 10.252529 10.626293 9.791792 8.445581 35 H 11.171570 12.191699 12.097092 10.955525 9.814583 36 H 6.257556 7.326545 7.312980 6.216656 4.919297 37 H 2.892374 4.226071 5.273718 5.306895 4.315682 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324855 9.473223 9.583813 8.563346 7.278414 43 H 7.728779 8.978034 9.337702 8.526209 7.202060 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012836 5.207629 3.827119 0.000000 35 H 13.300732 6.174463 7.348742 4.269267 0.000000 36 H 8.629068 6.802466 5.446031 4.514025 5.833236 37 H 6.606349 10.720661 7.257670 7.001216 10.079051 38 H 4.580096 12.516859 9.272422 8.892858 11.458213 39 H 2.671814 14.649745 11.612886 11.070317 13.162571 40 H 2.675402 13.315049 11.383890 10.304204 11.068612 41 H 4.599145 10.896250 8.953764 7.886452 8.948014 42 H 10.905728 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615603 2.223467 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537294 6.331606 4.959601 4.303347 0.000000 41 H 4.105429 4.795781 4.299968 4.959029 2.482000 42 H 2.687250 7.101650 8.496509 10.406136 8.900100 43 H 3.322580 6.073735 7.688778 9.800069 9.057601 41 42 43 41 H 0.000000 42 H 6.537955 0.000000 43 H 6.687916 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350257803 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000041 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2163 1864. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 945 573. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000366 -0.000000003 -0.000000030 2 9 -0.000000783 -0.000000188 0.000000350 3 9 -0.000000628 0.000000117 -0.000000077 4 8 -0.000000048 0.000000137 -0.000000128 5 1 -0.000000104 -0.000000015 0.000000026 6 7 -0.000000612 0.000000447 -0.000000462 7 7 -0.000000674 0.000000417 -0.000000366 8 7 -0.000000472 0.000000358 -0.000000404 9 7 0.000000232 -0.000000071 0.000000083 10 7 0.000001131 -0.000000425 0.000000348 11 6 -0.000000784 0.000000398 -0.000000434 12 6 -0.000000373 0.000000380 -0.000000418 13 6 -0.000000296 0.000000313 -0.000000340 14 6 -0.000000229 0.000000033 -0.000000105 15 6 -0.000000470 0.000000073 0.000000021 16 6 -0.000000501 -0.000000069 0.000000156 17 6 -0.000000722 -0.000000117 0.000000255 18 6 -0.000000905 -0.000000117 0.000000285 19 6 -0.000000825 0.000000003 0.000000193 20 6 -0.000000570 0.000000043 0.000000064 21 6 -0.000000096 0.000000099 -0.000000035 22 6 0.000000152 -0.000000052 -0.000000018 23 6 0.000000587 -0.000000074 0.000000023 24 6 0.000000519 -0.000000123 0.000000047 25 6 0.000000629 -0.000000186 0.000000110 26 6 0.000000890 -0.000000201 0.000000125 27 6 0.000001013 -0.000000321 0.000000166 28 6 0.000000893 -0.000000306 0.000000228 29 6 0.000000655 -0.000000256 0.000000213 30 6 0.000000512 -0.000000215 0.000000179 31 6 0.000001015 -0.000000351 0.000000355 32 1 -0.000000966 0.000000481 -0.000000456 33 1 -0.000000210 0.000000356 -0.000000435 34 1 -0.000000395 -0.000000053 0.000000112 35 1 -0.000001036 -0.000000171 0.000000391 36 1 -0.000000195 0.000000051 -0.000000032 37 1 0.000000780 -0.000000104 0.000000016 38 1 0.000000982 -0.000000196 0.000000098 39 1 0.000001209 -0.000000312 0.000000209 40 1 0.000000541 -0.000000275 0.000000283 41 1 0.000000319 -0.000000169 0.000000176 42 1 -0.000000402 0.000000320 -0.000000345 43 1 -0.000000126 0.000000338 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001209 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000013 Search for a local minimum. Step number 92 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 92 DE= -2.73D-12 DEPred=-4.32D-12 R= 6.32D-01 Trust test= 6.32D-01 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00085 0.00355 0.00458 0.00481 0.00875 Eigenvalues --- 0.01237 0.01512 0.01534 0.01708 0.01788 Eigenvalues --- 0.01822 0.01875 0.01961 0.02022 0.02060 Eigenvalues --- 0.02064 0.02079 0.02127 0.02133 0.02160 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02273 Eigenvalues --- 0.02292 0.02341 0.02432 0.02484 0.02506 Eigenvalues --- 0.02564 0.03777 0.04652 0.04927 0.05154 Eigenvalues --- 0.05510 0.06155 0.06402 0.07264 0.07401 Eigenvalues --- 0.07838 0.08212 0.09480 0.12607 0.12856 Eigenvalues --- 0.15454 0.15575 0.15817 0.15911 0.15973 Eigenvalues --- 0.15993 0.16003 0.16007 0.16025 0.16117 Eigenvalues --- 0.16220 0.16598 0.19072 0.20600 0.22039 Eigenvalues --- 0.22647 0.22930 0.23176 0.23299 0.23673 Eigenvalues --- 0.23875 0.24386 0.24608 0.24793 0.24906 Eigenvalues --- 0.25069 0.25165 0.25522 0.25829 0.26047 Eigenvalues --- 0.27122 0.28426 0.31861 0.33420 0.34069 Eigenvalues --- 0.34389 0.34625 0.34965 0.35214 0.35320 Eigenvalues --- 0.35358 0.35383 0.35458 0.35547 0.35687 Eigenvalues --- 0.35875 0.35937 0.36390 0.36583 0.39567 Eigenvalues --- 0.40241 0.40621 0.41139 0.41736 0.42391 Eigenvalues --- 0.43156 0.43712 0.44587 0.45361 0.45608 Eigenvalues --- 0.46200 0.46481 0.46667 0.46920 0.48974 Eigenvalues --- 0.49430 0.50625 0.51523 0.52090 0.52152 Eigenvalues --- 0.53115 0.53883 0.54526 0.55929 0.56599 Eigenvalues --- 0.59922 0.65817 1.26327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.85485179D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.54159749D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 -0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40450 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94749 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00004 -0.00004 -3.06309 D80 0.07793 -0.00000 0.00000 -0.00004 -0.00004 0.07789 D81 0.09103 -0.00000 0.00000 -0.00004 -0.00004 0.09099 D82 -3.05117 -0.00000 0.00000 -0.00004 -0.00004 -3.05121 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.100451D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184807 5.343186 7.723526 2 9 0 -0.332775 7.422821 1.451167 3 9 0 2.956444 10.172032 4.812074 4 8 0 2.719901 5.928275 5.038335 5 1 0 1.770035 5.751494 5.008543 6 7 0 5.165568 6.084209 1.616188 7 7 0 4.921299 8.146251 2.518976 8 7 0 4.750162 7.190534 3.460048 9 7 0 1.883258 7.714275 8.752761 10 7 0 -0.100701 9.169689 15.948712 11 6 0 5.167457 7.431761 1.436022 12 6 0 4.895176 5.971185 2.902124 13 6 0 4.418461 7.541089 4.817351 14 6 0 2.919769 7.320821 5.137693 15 6 0 2.017156 8.107172 4.122115 16 6 0 1.204390 7.406609 3.225047 17 6 0 0.443660 8.112364 2.303406 18 6 0 0.410579 9.510686 2.296936 19 6 0 1.250614 10.169603 3.163457 20 6 0 2.056171 9.500032 4.038299 21 6 0 2.568446 7.838159 6.474821 22 6 0 2.205178 7.114602 7.599464 23 6 0 1.744229 5.491289 9.353242 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310650 11.076049 26 6 0 1.086561 6.428554 12.150742 27 6 0 0.735308 6.902409 13.404876 28 6 0 0.556610 8.278249 13.604548 29 6 0 0.734926 9.169368 12.537032 30 6 0 1.085720 8.685217 11.287154 31 6 0 0.194129 8.770671 14.897386 32 1 0 5.361688 7.901459 0.481393 33 1 0 4.795021 5.055306 3.466188 34 1 0 1.195825 6.324216 3.179037 35 1 0 -0.316396 10.018539 1.665165 36 1 0 2.580948 8.914993 6.606243 37 1 0 1.577291 4.609405 9.956271 38 1 0 1.227684 5.360872 12.019484 39 1 0 0.600329 6.214917 14.232770 40 1 0 0.596843 10.233731 12.693967 41 1 0 1.225682 9.366194 10.455158 42 1 0 4.677842 8.588597 4.957665 43 1 0 5.001614 6.923060 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457585 4.581192 0.966635 0.000000 6 N 6.836200 5.661350 5.639522 4.209120 4.811280 7 N 6.514054 5.410070 3.636308 4.014067 4.675817 8 N 5.307635 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766688 4.205559 4.229006 10 N 9.355178 14.604253 11.592046 11.725992 11.613398 11 C 7.265745 5.500259 4.878052 4.607348 5.208519 12 C 5.566543 5.616404 5.005368 3.049108 3.775152 13 C 4.273855 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529039 16 C 5.045319 2.347293 3.638119 2.787518 2.498043 17 C 6.330691 1.343365 4.104842 4.175087 3.827629 18 C 7.068509 2.372146 3.639330 5.067731 4.830368 19 C 6.705315 3.603313 2.372298 4.864446 4.815997 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959778 23 C 1.694703 8.395686 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094021 4.903810 4.849484 25 C 3.994698 9.757134 7.091414 6.362677 6.285009 26 C 4.688753 10.839003 8.447848 7.314671 7.206702 27 C 6.067121 12.012609 9.458336 8.653702 8.537779 28 C 6.771413 12.215868 9.308771 9.142331 9.041471 29 C 6.317568 11.273278 8.100337 8.406858 8.332554 30 C 5.007655 10.017605 6.901949 7.022750 6.963905 31 C 8.196018 13.523872 10.550247 10.566912 10.458878 32 H 8.311788 5.796245 5.449357 5.624785 6.165825 33 H 5.002101 5.996643 5.601130 2.745877 3.466132 34 H 4.753197 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106649 2.222653 3.376111 3.635650 37 H 2.427481 9.159719 7.701146 5.218341 5.081489 38 H 4.401324 10.880073 8.836438 7.161362 7.042729 39 H 6.755793 12.872416 10.486160 9.439936 9.309637 40 H 7.151527 11.626089 8.227744 9.036206 8.973994 41 H 4.956443 9.342234 5.957291 6.587409 6.559573 42 H 4.939423 6.225820 2.343432 3.304142 4.062891 43 H 3.918036 6.718728 3.901164 2.532558 3.473099 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578030 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807347 14.331876 13 C 3.595569 2.429320 1.440551 4.684517 12.123628 14 C 4.355895 3.397813 2.486324 3.781253 11.376277 15 C 4.503837 3.317472 2.957681 4.649213 12.061619 16 C 4.475276 3.854999 3.560115 5.577736 12.911366 17 C 5.184795 4.482953 4.553411 6.620053 13.697031 18 C 5.900346 4.717793 5.056473 6.861016 13.665602 19 C 5.866119 4.240664 4.605394 6.137523 12.895295 20 C 5.215633 3.514260 3.595240 5.044301 12.108640 21 C 5.781669 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480514 7.990606 6.830286 2.306854 7.773971 24 C 8.884564 8.037240 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390934 26 C 11.301934 10.508406 9.462069 3.719419 4.831976 27 C 12.620215 11.729129 10.728545 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182513 10.905683 10.120748 4.213866 3.512525 30 C 10.813788 9.585567 8.770736 2.828771 4.834504 31 C 14.433382 13.265031 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452478 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273051 4.199363 3.669168 5.785432 13.146950 35 H 6.747835 5.627424 6.073650 7.770593 14.310373 36 H 6.292396 4.772206 4.192588 2.556567 9.723057 37 H 9.198248 8.888477 7.676605 3.343991 7.714998 38 H 11.147140 10.566966 9.435013 4.079187 5.631210 39 H 13.417774 12.633835 11.585530 5.824473 3.488062 40 H 12.681048 11.251174 10.572434 4.851353 3.494584 41 H 10.218685 8.839051 8.129393 2.461585 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998969 43 H 3.981911 3.228107 2.077921 4.571245 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786002 2.563214 1.569858 0.000000 16 C 4.348234 3.973238 3.589397 2.570623 1.398610 17 C 4.850756 4.975852 4.737649 3.845886 2.404916 18 C 5.262223 5.745078 5.127857 4.377378 2.807529 19 C 5.081483 5.565774 4.436182 3.846979 2.400049 20 C 4.552988 4.669433 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845708 5.532495 3.580596 2.571670 3.621119 23 C 8.841170 7.195533 5.650442 4.743410 5.855085 24 C 9.039275 7.619400 5.695115 4.798117 5.768092 25 C 10.400925 9.043799 7.012344 6.164793 7.039773 26 C 11.509360 10.012576 8.131292 7.303400 8.254854 27 C 12.774100 11.334879 9.365848 8.561148 9.447975 28 C 13.040302 11.776569 9.626636 8.842444 9.595780 29 C 12.078867 10.971213 8.707077 7.933529 8.578065 30 C 10.736692 9.601389 7.367126 6.560578 7.248414 31 C 14.413015 13.184206 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178595 34 H 4.476451 3.726461 3.814478 2.793124 2.177823 35 H 6.067666 6.713540 6.204265 5.459752 3.890423 36 H 5.968349 5.267082 2.909330 2.193814 2.672326 37 H 9.666935 7.913521 6.563194 5.689704 6.816541 38 H 11.481292 9.846281 8.173440 7.352796 8.398445 39 H 13.641706 12.119764 10.246315 9.451098 10.383322 40 H 12.469277 11.511957 9.159485 8.424862 8.945177 41 H 10.031174 9.057572 6.731249 5.943813 6.505306 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773776 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496929 5.669807 6.089220 5.470136 4.288867 23 C 6.443187 7.632936 8.229558 7.774556 6.664529 24 C 6.548689 7.633808 7.999288 7.380096 6.304282 25 C 7.851818 8.847345 9.090757 8.413259 7.412849 26 C 8.979895 10.010922 10.346689 9.736203 8.728450 27 C 10.203096 11.171020 11.414678 10.762284 9.809438 28 C 10.436159 11.302924 11.375514 10.633685 9.759844 29 C 9.488982 10.292191 10.250915 9.440885 8.607176 30 C 8.163731 9.024863 9.053245 8.259846 7.358777 31 C 11.795117 12.613642 12.624017 11.864159 11.041691 32 H 5.005560 5.248924 5.513554 5.407297 5.112089 33 H 4.298768 5.443529 6.359315 6.229807 5.252066 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870998 4.861633 3.898283 2.685516 37 H 7.298821 8.492479 9.167834 8.784353 7.692201 38 H 9.029270 10.128553 10.602667 10.077383 9.028752 39 H 11.088507 12.080339 12.383950 11.772515 10.809195 40 H 9.900615 10.606009 10.423806 9.553123 8.808435 41 H 7.490990 8.284607 8.200113 7.335870 6.471762 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422799 28 C 7.421198 6.335052 5.220267 4.269945 2.798288 29 C 6.471809 5.546465 4.968247 3.758878 2.422719 30 C 5.106323 4.161619 3.791415 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826215 9.879505 10.032860 11.374716 33 H 4.664094 5.294522 6.644909 7.241357 8.686908 34 H 3.877925 4.602573 6.254224 6.589411 7.958677 35 H 6.017404 7.071569 9.156893 8.892205 9.919480 36 H 1.084896 2.090239 4.468540 3.875943 4.928141 37 H 4.850540 3.496397 1.081311 2.233823 2.940846 38 H 6.219155 4.854651 2.718948 2.747663 2.166344 39 H 8.166650 6.883729 5.063787 4.656661 3.406818 40 H 6.950091 6.186248 5.913348 4.627141 3.406991 41 H 4.470010 3.766174 4.061773 2.666666 2.147617 42 H 2.704528 3.907152 6.125398 5.930433 7.121788 43 H 2.774476 3.498905 5.240926 5.406962 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514785 13.762917 13.980269 12.975089 11.647431 33 H 9.542534 10.893602 11.451543 10.755932 9.386303 34 H 8.972977 10.252520 10.626294 9.791802 8.445592 35 H 11.171553 12.191684 12.097091 10.955540 9.814599 36 H 6.257558 7.326547 7.312979 6.216652 4.919292 37 H 2.892373 4.226071 5.273721 5.306898 4.315685 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324869 9.473234 9.583812 8.563334 7.278401 43 H 7.728797 8.978048 9.337703 8.526196 7.202046 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012836 5.207628 3.827114 0.000000 35 H 13.300732 6.174461 7.348737 4.269267 0.000000 36 H 8.629066 6.802466 5.446030 4.514026 5.833238 37 H 6.606352 10.720662 7.257671 7.001214 10.079049 38 H 4.580096 12.516873 9.272440 8.892837 11.458184 39 H 2.671814 14.649755 11.612899 11.070302 13.162546 40 H 2.675402 13.315036 11.383878 10.304221 11.068639 41 H 4.599145 10.896237 8.953750 7.886473 8.948046 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711544 5.130924 2.772921 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615609 2.223461 0.000000 39 H 8.329296 4.671249 2.453895 0.000000 40 H 6.537287 6.331611 4.959600 4.303347 0.000000 41 H 4.105420 4.795786 4.299968 4.959029 2.482000 42 H 2.687250 7.101651 8.496534 10.406154 8.900078 43 H 3.322580 6.073737 7.688810 9.800092 9.057578 41 42 43 41 H 0.000000 42 H 6.537928 0.000000 43 H 6.687887 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350835285 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2102 1786. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2393 1531. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000376 -0.000000030 -0.000000053 2 9 -0.000000755 -0.000000165 0.000000372 3 9 -0.000000593 0.000000110 -0.000000087 4 8 -0.000000139 0.000000049 -0.000000098 5 1 -0.000000010 0.000000002 0.000000026 6 7 -0.000000582 0.000000415 -0.000000439 7 7 -0.000000729 0.000000381 -0.000000423 8 7 -0.000000437 0.000000331 -0.000000337 9 7 0.000000268 -0.000000083 0.000000001 10 7 0.000001126 -0.000000419 0.000000371 11 6 -0.000000759 0.000000484 -0.000000450 12 6 -0.000000424 0.000000378 -0.000000455 13 6 -0.000000289 0.000000274 -0.000000312 14 6 -0.000000199 0.000000172 -0.000000107 15 6 -0.000000455 0.000000056 0.000000054 16 6 -0.000000537 -0.000000021 0.000000106 17 6 -0.000000749 -0.000000165 0.000000234 18 6 -0.000000870 -0.000000109 0.000000283 19 6 -0.000000789 -0.000000022 0.000000212 20 6 -0.000000671 0.000000053 0.000000055 21 6 -0.000000100 0.000000017 -0.000000062 22 6 0.000000153 0.000000054 -0.000000020 23 6 0.000000592 -0.000000092 0.000000021 24 6 0.000000469 -0.000000102 0.000000077 25 6 0.000000641 -0.000000171 0.000000135 26 6 0.000000892 -0.000000224 0.000000134 27 6 0.000001025 -0.000000251 0.000000230 28 6 0.000000892 -0.000000306 0.000000249 29 6 0.000000615 -0.000000269 0.000000245 30 6 0.000000504 -0.000000199 0.000000188 31 6 0.000001035 -0.000000389 0.000000254 32 1 -0.000000964 0.000000478 -0.000000457 33 1 -0.000000216 0.000000374 -0.000000423 34 1 -0.000000398 -0.000000029 0.000000122 35 1 -0.000001044 -0.000000183 0.000000404 36 1 -0.000000185 0.000000047 -0.000000048 37 1 0.000000774 -0.000000138 0.000000039 38 1 0.000000999 -0.000000201 0.000000097 39 1 0.000001223 -0.000000305 0.000000193 40 1 0.000000535 -0.000000299 0.000000271 41 1 0.000000302 -0.000000175 0.000000166 42 1 -0.000000387 0.000000317 -0.000000345 43 1 -0.000000138 0.000000356 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001223 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000018 Search for a local minimum. Step number 93 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 93 DE= 2.73D-11 DEPred=-3.10D-12 R=-8.80D+00 Trust test=-8.80D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00355 0.00465 0.00485 0.00871 Eigenvalues --- 0.01234 0.01513 0.01535 0.01708 0.01788 Eigenvalues --- 0.01821 0.01878 0.01955 0.02021 0.02059 Eigenvalues --- 0.02064 0.02081 0.02127 0.02133 0.02165 Eigenvalues --- 0.02170 0.02179 0.02201 0.02208 0.02287 Eigenvalues --- 0.02302 0.02342 0.02431 0.02484 0.02506 Eigenvalues --- 0.02564 0.03783 0.04649 0.04925 0.05173 Eigenvalues --- 0.05510 0.06145 0.06402 0.07268 0.07405 Eigenvalues --- 0.07840 0.08211 0.09476 0.12606 0.12886 Eigenvalues --- 0.15495 0.15568 0.15810 0.15912 0.15973 Eigenvalues --- 0.15993 0.16004 0.16007 0.16024 0.16117 Eigenvalues --- 0.16223 0.16638 0.19071 0.20558 0.22037 Eigenvalues --- 0.22651 0.22927 0.23180 0.23304 0.23673 Eigenvalues --- 0.23875 0.24388 0.24611 0.24789 0.24905 Eigenvalues --- 0.25069 0.25170 0.25524 0.25831 0.26071 Eigenvalues --- 0.27106 0.28417 0.31862 0.33418 0.34048 Eigenvalues --- 0.34383 0.34623 0.34964 0.35212 0.35320 Eigenvalues --- 0.35358 0.35387 0.35458 0.35547 0.35690 Eigenvalues --- 0.35872 0.35937 0.36364 0.36589 0.39559 Eigenvalues --- 0.40237 0.40676 0.41137 0.41742 0.42391 Eigenvalues --- 0.43178 0.43729 0.44574 0.45360 0.45608 Eigenvalues --- 0.46199 0.46492 0.46663 0.46936 0.48976 Eigenvalues --- 0.49383 0.50626 0.51507 0.52082 0.52150 Eigenvalues --- 0.53162 0.53907 0.54545 0.55927 0.56591 Eigenvalues --- 0.59911 0.65771 1.26333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-6.61922897D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.29855716D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00001 -0.00001 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13387 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06309 0.00000 0.00000 0.00006 0.00006 -3.06303 D80 0.07789 0.00000 0.00000 0.00006 0.00006 0.07796 D81 0.09099 0.00000 0.00000 0.00007 0.00007 0.09105 D82 -3.05121 0.00000 0.00000 0.00006 0.00006 -3.05115 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00001 -0.00001 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.685456D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184790 5.343186 7.723523 2 9 0 -0.332771 7.422855 1.451159 3 9 0 2.956465 10.172030 4.812077 4 8 0 2.719884 5.928275 5.038332 5 1 0 1.770017 5.751503 5.008538 6 7 0 5.165561 6.084191 1.616191 7 7 0 4.921306 8.146234 2.518980 8 7 0 4.750160 7.190518 3.460051 9 7 0 1.883255 7.714276 8.752760 10 7 0 -0.100700 9.169684 15.948714 11 6 0 5.167461 7.431743 1.436026 12 6 0 4.895166 5.971168 2.902126 13 6 0 4.418459 7.541075 4.817354 14 6 0 2.919764 7.320820 5.137692 15 6 0 2.017160 8.107180 4.122113 16 6 0 1.204390 7.406626 3.225042 17 6 0 0.443668 8.112389 2.303401 18 6 0 0.410600 9.510711 2.296933 19 6 0 1.250639 10.169620 3.163457 20 6 0 2.056187 9.500040 4.038300 21 6 0 2.568443 7.838158 6.474820 22 6 0 2.205170 7.114602 7.599463 23 6 0 1.744216 5.491290 9.353240 24 6 0 1.633761 6.831454 9.734282 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086632 6.428560 12.150758 27 6 0 0.735379 6.902413 13.404893 28 6 0 0.556610 8.278246 13.604549 29 6 0 0.734856 9.169361 12.537017 30 6 0 1.085651 8.685211 11.287139 31 6 0 0.194130 8.770667 14.897388 32 1 0 5.361698 7.901441 0.481398 33 1 0 4.795002 5.055290 3.466190 34 1 0 1.195814 6.324232 3.179031 35 1 0 -0.316369 10.018572 1.665161 36 1 0 2.580952 8.914992 6.606243 37 1 0 1.577268 4.609406 9.956268 38 1 0 1.227815 5.360884 12.019513 39 1 0 0.600456 6.214926 14.232800 40 1 0 0.596719 10.233718 12.693940 41 1 0 1.225560 9.366184 10.455130 42 1 0 4.677849 8.588580 4.957669 43 1 0 5.001604 6.923039 5.505286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071469 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941688 4.256362 0.000000 5 H 2.776670 4.457587 4.581192 0.966635 0.000000 6 N 6.836197 5.661353 5.639523 4.209120 4.811281 7 N 6.514051 5.410068 3.636309 4.014066 4.675816 8 N 5.307631 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636038 4.766688 4.205559 4.229007 10 N 9.355176 14.604259 11.592051 11.725992 11.613397 11 C 7.265742 5.500260 4.878053 4.607348 5.208520 12 C 5.566539 5.616406 5.005368 3.049108 3.775153 13 C 4.273851 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045324 2.347293 3.638119 2.787519 2.498044 17 C 6.330696 1.343365 4.104842 4.175088 3.827631 18 C 7.068513 2.372146 3.639330 5.067732 4.830369 19 C 6.705319 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658663 4.204976 2.869093 2.959778 23 C 1.694703 8.395695 6.633327 4.445370 4.352563 24 C 2.561587 8.533881 6.094022 4.903810 4.849486 25 C 3.994698 9.757142 7.091416 6.362676 6.285011 26 C 4.688753 10.839038 8.447845 7.314671 7.206714 27 C 6.067120 12.012641 9.458334 8.653701 8.537789 28 C 6.771412 12.215874 9.308775 9.142330 9.041471 29 C 6.317566 11.273258 8.100345 8.406857 8.332545 30 C 5.007654 10.017583 6.901957 7.022749 6.963895 31 C 8.196017 13.523878 10.550251 10.566911 10.458877 32 H 8.311785 5.796245 5.449358 5.624785 6.165825 33 H 5.002097 5.996646 5.601130 2.745878 3.466134 34 H 4.753202 2.555207 4.535667 2.436508 2.001206 35 H 8.051010 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159728 7.701147 5.218341 5.081492 38 H 4.401323 10.880131 8.836429 7.161361 7.042750 39 H 6.755793 12.872465 10.486156 9.439936 9.309653 40 H 7.151525 11.626049 8.227756 9.036205 8.973978 41 H 4.956442 9.342185 5.957304 6.587407 6.559552 42 H 4.939420 6.225820 2.343432 3.304142 4.062891 43 H 3.918029 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948118 6.042039 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807345 14.331875 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649214 12.061623 16 C 4.475279 3.854998 3.560115 5.577739 12.911370 17 C 5.184797 4.482952 4.553412 6.620056 13.697036 18 C 5.900348 4.717793 5.056473 6.861020 13.665608 19 C 5.866121 4.240664 4.605395 6.137526 12.895301 20 C 5.215635 3.514260 3.595240 5.044303 12.108644 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754643 5.852603 4.859781 1.339154 8.902269 23 C 8.480510 7.990602 6.830282 2.306854 7.773968 24 C 8.884561 8.037237 7.014759 1.343506 6.862568 25 C 10.305958 9.343187 8.376689 2.437962 5.390933 26 C 11.301919 10.508390 9.462051 3.719417 4.831976 27 C 12.620202 11.729116 10.728530 4.859946 3.508643 28 C 13.029852 11.914606 11.030859 5.061413 2.592649 29 C 12.182523 10.905696 10.120761 4.213869 3.512525 30 C 10.813797 9.585580 8.770749 2.828774 4.834504 31 C 14.433381 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452480 33 H 2.149057 3.235289 2.135708 6.595173 14.025318 34 H 4.273053 4.199362 3.669168 5.785435 13.146952 35 H 6.747838 5.627423 6.073651 7.770597 14.310381 36 H 6.292397 4.772207 4.192589 2.556567 9.723060 37 H 9.198245 8.888474 7.676601 3.343991 7.714994 38 H 11.147113 10.566937 9.434981 4.079182 5.631210 39 H 13.417753 12.633814 11.585506 5.824471 3.488062 40 H 12.681066 11.251197 10.572457 4.851356 3.494584 41 H 10.218706 8.839078 8.129420 2.461590 5.654825 42 H 4.204201 2.490411 2.050041 4.793420 11.998970 43 H 3.981910 3.228107 2.077921 4.571241 11.838332 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975855 4.737649 3.845886 2.404916 18 C 5.262224 5.745081 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580594 2.571670 3.621121 23 C 8.841167 7.195528 5.650438 4.743410 5.855088 24 C 9.039272 7.619397 5.695111 4.798117 5.768094 25 C 10.400923 9.043796 7.012341 6.164793 7.039776 26 C 11.509345 10.012559 8.131271 7.303396 8.254864 27 C 12.774088 11.334864 9.365831 8.561145 9.447985 28 C 13.040302 11.776567 9.626635 8.842445 9.595783 29 C 12.078879 10.971223 8.707091 7.933532 8.578061 30 C 10.736703 9.601399 7.367142 6.560582 7.248408 31 C 14.413015 13.184204 10.998360 10.236347 10.948525 32 H 1.081507 3.131059 4.451974 5.289729 4.948037 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067667 6.713542 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672325 37 H 9.666933 7.913517 6.563191 5.689704 6.816544 38 H 11.481266 9.846251 8.173404 7.352789 8.398460 39 H 13.641687 12.119741 10.246289 9.451094 10.383336 40 H 12.469298 11.511976 9.159510 8.424868 8.945168 41 H 10.031196 9.057594 6.731282 5.943820 6.505292 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990837 4.258808 2.993474 22 C 4.496932 5.669810 6.089223 5.470138 4.288868 23 C 6.443192 7.632943 8.229565 7.774561 6.664532 24 C 6.548694 7.633814 7.999294 7.380101 6.304285 25 C 7.851823 8.847351 9.090764 8.413264 7.412853 26 C 8.979916 10.010951 10.346716 9.736222 8.728459 27 C 10.203115 11.171046 11.414703 10.762302 9.809447 28 C 10.436163 11.302930 11.375520 10.633691 9.759848 29 C 9.488971 10.292176 10.250901 9.440878 8.607175 30 C 8.163718 9.024845 9.053229 8.259837 7.358774 31 C 11.795121 12.613648 12.624024 11.864165 11.041695 32 H 5.005561 5.248925 5.513555 5.407299 5.112091 33 H 4.298771 5.443532 6.359318 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861631 3.898282 2.685515 37 H 7.298827 8.492485 9.167841 8.784358 7.692204 38 H 9.029304 10.128598 10.602710 10.077410 9.028764 39 H 11.088535 12.080377 12.383988 11.772540 10.809207 40 H 9.900593 10.605978 10.423777 9.553106 8.808430 41 H 7.490961 8.284567 8.200075 7.335846 6.471752 42 H 4.057577 5.019979 5.112657 4.179073 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736673 3.022747 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421199 6.335052 5.220265 4.269945 2.798287 29 C 6.471814 5.546467 4.968244 3.758878 2.422719 30 C 5.106328 4.161621 3.791412 2.479557 1.402105 31 C 8.800374 7.748970 6.625304 5.700065 4.228426 32 H 6.612668 7.826214 9.879502 10.032858 11.374715 33 H 4.664094 5.294520 6.644904 7.241352 8.686904 34 H 3.877925 4.602575 6.254230 6.589415 7.958682 35 H 6.017405 7.071572 9.156901 8.892212 9.919488 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233822 2.940845 38 H 6.219147 4.854647 2.718950 2.747662 2.166344 39 H 8.166646 6.883727 5.063788 4.656661 3.406818 40 H 6.950098 6.186251 5.913345 4.627141 3.406991 41 H 4.470019 3.766178 4.061769 2.666666 2.147617 42 H 2.704528 3.907150 6.125393 5.930429 7.121785 43 H 2.774475 3.498902 5.240918 5.406955 6.719442 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514772 13.762906 13.980270 12.975100 11.647442 33 H 9.542516 10.893586 11.451539 10.755941 9.386312 34 H 8.972998 10.252538 10.626297 9.791789 8.445577 35 H 11.171586 12.191715 12.097099 10.955523 9.814579 36 H 6.257554 7.326544 7.312981 6.216659 4.919300 37 H 2.892375 4.226071 5.273717 5.306893 4.315679 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324845 9.473215 9.583812 8.563353 7.278421 43 H 7.728765 8.978022 9.337699 8.526215 7.202066 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870289 4.163016 0.000000 34 H 12.012839 5.207628 3.827117 0.000000 35 H 13.300740 6.174462 7.348740 4.269267 0.000000 36 H 8.629069 6.802467 5.446031 4.514025 5.833236 37 H 6.606347 10.720660 7.257667 7.001219 10.079056 38 H 4.580096 12.516849 9.272408 8.892873 11.458235 39 H 2.671814 14.649738 11.612875 11.070330 13.162592 40 H 2.675402 13.315056 11.383895 10.304197 11.068603 41 H 4.599145 10.896258 8.953771 7.886443 8.948000 42 H 10.905728 4.580045 3.836974 4.518339 6.150423 43 H 10.711541 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615599 2.223470 0.000000 39 H 8.329291 4.671251 2.453896 0.000000 40 H 6.537298 6.331604 4.959601 4.303347 0.000000 41 H 4.105435 4.795779 4.299968 4.959029 2.482000 42 H 2.687251 7.101648 8.496493 10.406124 8.900112 43 H 3.322580 6.073731 7.688756 9.800053 9.057613 41 42 43 41 H 0.000000 42 H 6.537970 0.000000 43 H 6.687931 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349787586 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000055 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2908. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3340 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3182 3061. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000369 -0.000000018 -0.000000036 2 9 -0.000000785 -0.000000189 0.000000352 3 9 -0.000000595 0.000000144 -0.000000046 4 8 -0.000000071 0.000000126 -0.000000133 5 1 -0.000000082 -0.000000018 0.000000033 6 7 -0.000000619 0.000000451 -0.000000457 7 7 -0.000000680 0.000000423 -0.000000367 8 7 -0.000000478 0.000000373 -0.000000399 9 7 0.000000232 -0.000000062 0.000000069 10 7 0.000001128 -0.000000424 0.000000353 11 6 -0.000000778 0.000000385 -0.000000425 12 6 -0.000000363 0.000000368 -0.000000440 13 6 -0.000000305 0.000000312 -0.000000350 14 6 -0.000000194 0.000000056 -0.000000129 15 6 -0.000000479 0.000000051 0.000000025 16 6 -0.000000487 -0.000000070 0.000000178 17 6 -0.000000719 -0.000000102 0.000000250 18 6 -0.000000904 -0.000000102 0.000000295 19 6 -0.000000847 0.000000013 0.000000159 20 6 -0.000000607 0.000000003 0.000000043 21 6 -0.000000103 0.000000118 -0.000000046 22 6 0.000000136 -0.000000052 0.000000005 23 6 0.000000585 -0.000000075 0.000000035 24 6 0.000000529 -0.000000143 0.000000044 25 6 0.000000623 -0.000000197 0.000000114 26 6 0.000000890 -0.000000215 0.000000127 27 6 0.000001009 -0.000000348 0.000000157 28 6 0.000000883 -0.000000294 0.000000255 29 6 0.000000666 -0.000000243 0.000000200 30 6 0.000000515 -0.000000197 0.000000173 31 6 0.000001020 -0.000000350 0.000000352 32 1 -0.000000969 0.000000481 -0.000000447 33 1 -0.000000209 0.000000355 -0.000000435 34 1 -0.000000394 -0.000000047 0.000000112 35 1 -0.000001025 -0.000000181 0.000000402 36 1 -0.000000193 0.000000051 -0.000000030 37 1 0.000000781 -0.000000092 0.000000010 38 1 0.000000976 -0.000000187 0.000000098 39 1 0.000001206 -0.000000315 0.000000207 40 1 0.000000544 -0.000000270 0.000000282 41 1 0.000000324 -0.000000170 0.000000179 42 1 -0.000000401 0.000000313 -0.000000343 43 1 -0.000000129 0.000000340 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001206 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000018 Search for a local minimum. Step number 94 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 94 DE= -9.09D-13 DEPred=-7.69D-12 R= 1.18D-01 Trust test= 1.18D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00352 0.00457 0.00480 0.00877 Eigenvalues --- 0.01238 0.01512 0.01535 0.01707 0.01788 Eigenvalues --- 0.01822 0.01875 0.01965 0.02022 0.02060 Eigenvalues --- 0.02064 0.02078 0.02127 0.02133 0.02160 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02273 Eigenvalues --- 0.02293 0.02341 0.02432 0.02484 0.02506 Eigenvalues --- 0.02565 0.03775 0.04652 0.04926 0.05150 Eigenvalues --- 0.05509 0.06154 0.06404 0.07263 0.07398 Eigenvalues --- 0.07833 0.08212 0.09482 0.12611 0.12849 Eigenvalues --- 0.15443 0.15577 0.15822 0.15910 0.15973 Eigenvalues --- 0.15993 0.16004 0.16007 0.16026 0.16118 Eigenvalues --- 0.16220 0.16591 0.19070 0.20610 0.22039 Eigenvalues --- 0.22646 0.22932 0.23171 0.23301 0.23674 Eigenvalues --- 0.23877 0.24386 0.24608 0.24794 0.24906 Eigenvalues --- 0.25069 0.25166 0.25530 0.25829 0.26049 Eigenvalues --- 0.27130 0.28433 0.31859 0.33423 0.34080 Eigenvalues --- 0.34390 0.34622 0.34964 0.35214 0.35320 Eigenvalues --- 0.35358 0.35384 0.35458 0.35547 0.35687 Eigenvalues --- 0.35875 0.35937 0.36401 0.36570 0.39582 Eigenvalues --- 0.40256 0.40636 0.41146 0.41741 0.42391 Eigenvalues --- 0.43142 0.43724 0.44595 0.45360 0.45601 Eigenvalues --- 0.46196 0.46477 0.46669 0.46911 0.48970 Eigenvalues --- 0.49433 0.50608 0.51547 0.52097 0.52143 Eigenvalues --- 0.53110 0.53884 0.54547 0.55947 0.56607 Eigenvalues --- 0.59927 0.65840 1.26327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-7.20446142D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.59967098D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 -0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10156 D65 0.09642 0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06303 -0.00000 0.00000 -0.00007 -0.00007 -3.06310 D80 0.07796 -0.00000 0.00000 -0.00007 -0.00007 0.07789 D81 0.09105 -0.00000 0.00000 -0.00007 -0.00007 0.09098 D82 -3.05115 -0.00000 0.00000 -0.00007 -0.00007 -3.05122 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13939 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00001 0.00001 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.154051D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184808 5.343186 7.723526 2 9 0 -0.332773 7.422819 1.451166 3 9 0 2.956441 10.172032 4.812074 4 8 0 2.719901 5.928275 5.038335 5 1 0 1.770036 5.751494 5.008543 6 7 0 5.165568 6.084210 1.616188 7 7 0 4.921299 8.146252 2.518977 8 7 0 4.750162 7.190535 3.460048 9 7 0 1.883257 7.714275 8.752761 10 7 0 -0.100700 9.169689 15.948713 11 6 0 5.167457 7.431762 1.436022 12 6 0 4.895176 5.971186 2.902124 13 6 0 4.418460 7.541090 4.817352 14 6 0 2.919769 7.320822 5.137693 15 6 0 2.017156 8.107171 4.122114 16 6 0 1.204391 7.406608 3.225046 17 6 0 0.443660 8.112362 2.303405 18 6 0 0.410578 9.510683 2.296935 19 6 0 1.250612 10.169602 3.163455 20 6 0 2.056169 9.500032 4.038299 21 6 0 2.568445 7.838159 6.474821 22 6 0 2.205177 7.114602 7.599464 23 6 0 1.744230 5.491289 9.353242 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264326 7.310650 11.076049 26 6 0 1.086557 6.428554 12.150741 27 6 0 0.735304 6.902409 13.404875 28 6 0 0.556610 8.278249 13.604548 29 6 0 0.734931 9.169369 12.537033 30 6 0 1.085725 8.685217 11.287156 31 6 0 0.194130 8.770671 14.897386 32 1 0 5.361688 7.901461 0.481394 33 1 0 4.795021 5.055307 3.466188 34 1 0 1.195826 6.324214 3.179036 35 1 0 -0.316396 10.018536 1.665163 36 1 0 2.580946 8.914993 6.606243 37 1 0 1.577293 4.609405 9.956272 38 1 0 1.227675 5.360871 12.019482 39 1 0 0.600320 6.214916 14.232768 40 1 0 0.596852 10.233731 12.693969 41 1 0 1.225691 9.366195 10.455160 42 1 0 4.677841 8.588598 4.957665 43 1 0 5.001613 6.923062 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457585 4.581192 0.966635 0.000000 6 N 6.836200 5.661348 5.639523 4.209120 4.811279 7 N 6.514054 5.410070 3.636309 4.014068 4.675817 8 N 5.307635 5.470448 3.732925 2.864655 3.653742 9 N 2.602368 7.636035 4.766687 4.205559 4.229007 10 N 9.355178 14.604255 11.592046 11.725992 11.613398 11 C 7.265745 5.500258 4.878053 4.607348 5.208519 12 C 5.566543 5.616402 5.005368 3.049108 3.775151 13 C 4.273855 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529039 16 C 5.045320 2.347293 3.638119 2.787518 2.498043 17 C 6.330691 1.343365 4.104842 4.175087 3.827629 18 C 7.068509 2.372146 3.639330 5.067731 4.830368 19 C 6.705315 3.603313 2.372298 4.864446 4.815997 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959778 23 C 1.694703 8.395687 6.633327 4.445370 4.352561 24 C 2.561587 8.533875 6.094021 4.903810 4.849485 25 C 3.994698 9.757135 7.091414 6.362677 6.285010 26 C 4.688753 10.839002 8.447848 7.314671 7.206701 27 C 6.067121 12.012609 9.458336 8.653701 8.537778 28 C 6.771413 12.215870 9.308771 9.142331 9.041471 29 C 6.317568 11.273282 8.100336 8.406858 8.332555 30 C 5.007655 10.017609 6.901948 7.022750 6.963907 31 C 8.196018 13.523874 10.550247 10.566912 10.458878 32 H 8.311788 5.796244 5.449357 5.624785 6.165825 33 H 5.002101 5.996641 5.601130 2.745877 3.466131 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106649 2.222653 3.376111 3.635650 37 H 2.427481 9.159720 7.701146 5.218340 5.081490 38 H 4.401324 10.880071 8.836438 7.161362 7.042728 39 H 6.755793 12.872414 10.486161 9.439936 9.309636 40 H 7.151527 11.626094 8.227743 9.036206 8.973995 41 H 4.956443 9.342240 5.957290 6.587409 6.559574 42 H 4.939423 6.225820 2.343433 3.304142 4.062891 43 H 3.918035 6.718728 3.901164 2.532558 3.473099 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042041 0.000000 10 N 15.578030 14.374481 13.543066 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123627 14 C 4.355895 3.397813 2.486324 3.781253 11.376277 15 C 4.503836 3.317473 2.957681 4.649213 12.061620 16 C 4.475275 3.854999 3.560114 5.577737 12.911367 17 C 5.184793 4.482953 4.553411 6.620054 13.697033 18 C 5.900344 4.717793 5.056472 6.861017 13.665604 19 C 5.866118 4.240665 4.605394 6.137524 12.895296 20 C 5.215632 3.514260 3.595240 5.044302 12.108640 21 C 5.781669 4.612976 3.777322 2.381983 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480514 7.990606 6.830286 2.306854 7.773971 24 C 8.884564 8.037240 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376691 2.437962 5.390934 26 C 11.301934 10.508407 9.462070 3.719419 4.831976 27 C 12.620215 11.729129 10.728545 4.859947 3.508643 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182512 10.905682 10.120747 4.213866 3.512525 30 C 10.813786 9.585566 8.770735 2.828771 4.834504 31 C 14.433381 13.265031 12.412371 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452478 33 H 2.149057 3.235289 2.135708 6.595174 14.025321 34 H 4.273049 4.199363 3.669167 5.785433 13.146952 35 H 6.747833 5.627424 6.073650 7.770595 14.310376 36 H 6.292396 4.772207 4.192588 2.556567 9.723057 37 H 9.198248 8.888477 7.676604 3.343991 7.714998 38 H 11.147141 10.566968 9.435015 4.079187 5.631210 39 H 13.417774 12.633837 11.585531 5.824473 3.488062 40 H 12.681046 11.251172 10.572432 4.851352 3.494584 41 H 10.218683 8.839049 8.129391 2.461584 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998968 43 H 3.981911 3.228107 2.077921 4.571244 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786002 2.563214 1.569858 0.000000 16 C 4.348233 3.973237 3.589397 2.570623 1.398610 17 C 4.850755 4.975851 4.737649 3.845886 2.404916 18 C 5.262222 5.745077 5.127857 4.377378 2.807529 19 C 5.081483 5.565773 4.436182 3.846979 2.400049 20 C 4.552987 4.669433 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431361 22 C 6.845708 5.532495 3.580596 2.571670 3.621120 23 C 8.841170 7.195532 5.650442 4.743410 5.855085 24 C 9.039275 7.619400 5.695115 4.798117 5.768092 25 C 10.400924 9.043799 7.012344 6.164793 7.039773 26 C 11.509360 10.012576 8.131293 7.303400 8.254854 27 C 12.774100 11.334879 9.365848 8.561148 9.447975 28 C 13.040302 11.776569 9.626636 8.842444 9.595781 29 C 12.078866 10.971211 8.707075 7.933529 8.578066 30 C 10.736691 9.601387 7.367124 6.560578 7.248415 31 C 14.413014 13.184205 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382758 4.178594 34 H 4.476451 3.726459 3.814477 2.793124 2.177823 35 H 6.067665 6.713539 6.204265 5.459752 3.890423 36 H 5.968350 5.267082 2.909330 2.193814 2.672327 37 H 9.666935 7.913520 6.563194 5.689703 6.816542 38 H 11.481294 9.846282 8.173442 7.352796 8.398444 39 H 13.641707 12.119764 10.246317 9.451098 10.383322 40 H 12.469276 11.511955 9.159482 8.424862 8.945178 41 H 10.031172 9.057569 6.731246 5.943813 6.505308 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773776 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401944 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990837 4.258808 2.993474 22 C 4.496930 5.669807 6.089221 5.470136 4.288867 23 C 6.443187 7.632936 8.229559 7.774557 6.664529 24 C 6.548690 7.633809 7.999289 7.380097 6.304283 25 C 7.851819 8.847346 9.090758 8.413259 7.412850 26 C 8.979894 10.010922 10.346689 9.736203 8.728450 27 C 10.203096 11.171020 11.414678 10.762284 9.809438 28 C 10.436161 11.302926 11.375515 10.633686 9.759845 29 C 9.488985 10.292194 10.250918 9.440887 8.607177 30 C 8.163733 9.024866 9.053248 8.259848 7.358778 31 C 11.795119 12.613644 12.624019 11.864160 11.041691 32 H 5.005560 5.248924 5.513554 5.407297 5.112089 33 H 4.298766 5.443527 6.359313 6.229806 5.252066 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401206 2.149079 1.088826 2.173297 3.395539 36 H 3.950016 4.870998 4.861633 3.898284 2.685516 37 H 7.298822 8.492479 9.167835 8.784353 7.692201 38 H 9.029269 10.128551 10.602666 10.077382 9.028751 39 H 11.088507 12.080338 12.383950 11.772515 10.809195 40 H 9.900618 10.606013 10.423810 9.553126 8.808437 41 H 7.490994 8.284612 8.200118 7.335874 6.471763 42 H 4.057577 5.019978 5.112656 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033163 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422799 28 C 7.421198 6.335052 5.220267 4.269945 2.798288 29 C 6.471809 5.546465 4.968247 3.758878 2.422719 30 C 5.106323 4.161619 3.791415 2.479557 1.402105 31 C 8.800373 7.748970 6.625307 5.700066 4.228427 32 H 6.612668 7.826215 9.879505 10.032860 11.374716 33 H 4.664094 5.294521 6.644908 7.241356 8.686907 34 H 3.877926 4.602574 6.254225 6.589412 7.958678 35 H 6.017405 7.071570 9.156894 8.892207 9.919481 36 H 1.084896 2.090239 4.468540 3.875942 4.928141 37 H 4.850540 3.496397 1.081311 2.233823 2.940847 38 H 6.219155 4.854652 2.718947 2.747663 2.166344 39 H 8.166651 6.883729 5.063787 4.656661 3.406818 40 H 6.950090 6.186247 5.913349 4.627141 3.406991 41 H 4.470010 3.766174 4.061773 2.666666 2.147617 42 H 2.704528 3.907151 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240926 5.406962 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416259 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454118 3.719678 32 H 12.514786 13.762917 13.980269 12.975088 11.647430 33 H 9.542534 10.893602 11.451542 10.755931 9.386301 34 H 8.972977 10.252520 10.626295 9.791804 8.445594 35 H 11.171553 12.191684 12.097093 10.955544 9.814603 36 H 6.257559 7.326547 7.312979 6.216651 4.919292 37 H 2.892373 4.226071 5.273721 5.306899 4.315685 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324870 9.473235 9.583812 8.563332 7.278399 43 H 7.728798 8.978049 9.337702 8.526194 7.202043 31 32 33 34 35 31 C 0.000000 32 H 15.338840 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012838 5.207628 3.827111 0.000000 35 H 13.300735 6.174461 7.348736 4.269267 0.000000 36 H 8.629066 6.802467 5.446030 4.514027 5.833238 37 H 6.606352 10.720662 7.257671 7.001215 10.079050 38 H 4.580096 12.516875 9.272441 8.892836 11.458182 39 H 2.671814 14.649756 11.612900 11.070301 13.162545 40 H 2.675403 13.315035 11.383876 10.304225 11.068645 41 H 4.599145 10.896235 8.953748 7.886477 8.948052 42 H 10.905727 4.580045 3.836975 4.518338 6.150423 43 H 10.711543 5.130924 2.772921 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615609 2.223460 0.000000 39 H 8.329297 4.671249 2.453895 0.000000 40 H 6.537286 6.331611 4.959600 4.303347 0.000000 41 H 4.105419 4.795786 4.299968 4.959029 2.482000 42 H 2.687250 7.101651 8.496536 10.406156 8.900075 43 H 3.322580 6.073737 7.688813 9.800094 9.057575 41 42 43 41 H 0.000000 42 H 6.537924 0.000000 43 H 6.687883 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350897550 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000059 -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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3496 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2453 2015. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000380 -0.000000047 -0.000000061 2 9 -0.000000738 -0.000000151 0.000000390 3 9 -0.000000561 0.000000125 -0.000000072 4 8 -0.000000178 0.000000012 -0.000000095 5 1 0.000000033 0.000000011 0.000000031 6 7 -0.000000569 0.000000395 -0.000000433 7 7 -0.000000753 0.000000362 -0.000000438 8 7 -0.000000425 0.000000334 -0.000000319 9 7 0.000000274 -0.000000092 -0.000000014 10 7 0.000001123 -0.000000417 0.000000381 11 6 -0.000000749 0.000000522 -0.000000453 12 6 -0.000000446 0.000000374 -0.000000465 13 6 -0.000000282 0.000000259 -0.000000312 14 6 -0.000000177 0.000000207 -0.000000112 15 6 -0.000000449 0.000000046 0.000000071 16 6 -0.000000566 -0.000000005 0.000000068 17 6 -0.000000757 -0.000000182 0.000000225 18 6 -0.000000867 -0.000000123 0.000000279 19 6 -0.000000776 -0.000000018 0.000000214 20 6 -0.000000724 0.000000049 0.000000040 21 6 -0.000000102 -0.000000007 -0.000000072 22 6 0.000000148 0.000000086 -0.000000011 23 6 0.000000591 -0.000000085 0.000000031 24 6 0.000000457 -0.000000103 0.000000079 25 6 0.000000644 -0.000000177 0.000000145 26 6 0.000000895 -0.000000229 0.000000130 27 6 0.000001032 -0.000000247 0.000000243 28 6 0.000000892 -0.000000312 0.000000250 29 6 0.000000606 -0.000000264 0.000000241 30 6 0.000000503 -0.000000197 0.000000189 31 6 0.000001038 -0.000000392 0.000000241 32 1 -0.000000964 0.000000478 -0.000000459 33 1 -0.000000217 0.000000381 -0.000000420 34 1 -0.000000397 -0.000000019 0.000000128 35 1 -0.000001044 -0.000000188 0.000000409 36 1 -0.000000181 0.000000055 -0.000000054 37 1 0.000000774 -0.000000140 0.000000040 38 1 0.000001003 -0.000000196 0.000000099 39 1 0.000001226 -0.000000302 0.000000189 40 1 0.000000532 -0.000000304 0.000000269 41 1 0.000000297 -0.000000177 0.000000166 42 1 -0.000000381 0.000000317 -0.000000343 43 1 -0.000000147 0.000000362 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001226 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000026 Search for a local minimum. Step number 95 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 95 DE= -4.09D-12 DEPred=-9.15D-12 R= 4.47D-01 Trust test= 4.47D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00352 0.00466 0.00487 0.00870 Eigenvalues --- 0.01233 0.01513 0.01535 0.01708 0.01788 Eigenvalues --- 0.01821 0.01878 0.01955 0.02021 0.02058 Eigenvalues --- 0.02064 0.02081 0.02127 0.02133 0.02165 Eigenvalues --- 0.02170 0.02180 0.02201 0.02208 0.02288 Eigenvalues --- 0.02308 0.02344 0.02432 0.02484 0.02506 Eigenvalues --- 0.02566 0.03785 0.04648 0.04923 0.05179 Eigenvalues --- 0.05509 0.06144 0.06403 0.07269 0.07403 Eigenvalues --- 0.07840 0.08211 0.09477 0.12606 0.12897 Eigenvalues --- 0.15502 0.15566 0.15810 0.15911 0.15972 Eigenvalues --- 0.15993 0.16004 0.16007 0.16024 0.16118 Eigenvalues --- 0.16224 0.16649 0.19071 0.20548 0.22037 Eigenvalues --- 0.22652 0.22927 0.23176 0.23305 0.23673 Eigenvalues --- 0.23876 0.24387 0.24615 0.24792 0.24905 Eigenvalues --- 0.25069 0.25173 0.25532 0.25831 0.26083 Eigenvalues --- 0.27112 0.28420 0.31859 0.33425 0.34044 Eigenvalues --- 0.34381 0.34622 0.34965 0.35212 0.35320 Eigenvalues --- 0.35358 0.35388 0.35457 0.35548 0.35692 Eigenvalues --- 0.35873 0.35938 0.36353 0.36590 0.39577 Eigenvalues --- 0.40255 0.40700 0.41139 0.41747 0.42392 Eigenvalues --- 0.43184 0.43732 0.44578 0.45363 0.45615 Eigenvalues --- 0.46197 0.46494 0.46662 0.46934 0.48977 Eigenvalues --- 0.49374 0.50621 0.51523 0.52091 0.52162 Eigenvalues --- 0.53175 0.53916 0.54558 0.55941 0.56594 Eigenvalues --- 0.59909 0.65766 1.26336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.40730868D-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: 0.43944 0.56056 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 -0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 -0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 -0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 -0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 -0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 -0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 -0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 -0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 -0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 -0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 -0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 -0.00000 0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 -0.00000 0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 -0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 -0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 -0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 -0.00000 0.00000 -0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 -0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 -0.00000 0.00000 2.04338 R35 2.78146 0.00000 -0.00000 0.00000 -0.00000 2.78146 R36 2.64876 0.00000 -0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 -0.00000 0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 0.00000 2.05023 R40 2.64881 -0.00000 -0.00000 0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 -0.00000 -0.00000 0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 0.00000 2.04888 A1 1.55379 0.00000 -0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 -0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 -0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 -0.00000 0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 -0.00000 0.00000 -0.00000 2.01235 A10 2.15040 0.00000 -0.00000 0.00000 0.00000 2.15040 A11 2.12041 0.00000 0.00000 -0.00000 0.00000 2.12041 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 -0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 -0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 -0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 -0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 -0.00000 0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 -0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 -0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 0.00000 2.09227 A28 2.12067 -0.00000 -0.00000 0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 -0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 0.00000 2.08259 A31 2.13207 -0.00000 -0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 -0.00000 0.00000 2.09041 A35 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 -0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 0.00000 2.15320 A39 2.12876 -0.00000 -0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 -0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 -0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 0.00000 1.96466 A47 2.19018 -0.00000 -0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 -0.00000 -0.00000 0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 0.00000 2.10036 A51 2.23671 0.00000 -0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00008 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 -0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 -0.00000 0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 0.00000 2.07758 A58 2.10690 -0.00000 -0.00000 0.00000 -0.00000 2.10690 A59 2.10605 0.00000 -0.00000 0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 0.00000 2.07021 A61 2.09072 -0.00000 -0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 -0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 0.00000 2.09349 A65 2.09330 -0.00000 -0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 -0.00000 0.00000 -0.00000 2.09639 A67 2.09093 0.00000 -0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 -0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 -0.00000 0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 0.00000 2.10070 A73 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 -0.00000 0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 -0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 -0.00000 0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 -0.00000 0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 -0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 -0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 -0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 -0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 -0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 -0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 -0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 -0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 -0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 -0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 -0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 -0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 -0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 -0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 -0.00000 0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 -0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 -0.00000 0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 -0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 -0.00000 0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 -0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 -0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 -0.00000 0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 -0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10804 0.00000 0.00000 -0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 -0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 -0.00000 0.00000 -1.94748 D48 1.20700 0.00000 0.00000 -0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 -0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 -0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 -0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 -0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 -0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 -0.00000 0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 -0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10156 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 -0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 -0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 -0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 -0.00000 0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 -0.00000 0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 -0.00000 0.00000 0.00814 D76 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 -0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 -0.00000 0.00000 0.00676 D79 -3.06310 0.00000 0.00004 0.00000 0.00004 -3.06306 D80 0.07789 0.00000 0.00004 0.00000 0.00004 0.07793 D81 0.09098 0.00000 0.00004 0.00000 0.00004 0.09102 D82 -3.05122 0.00000 0.00004 0.00000 0.00004 -3.05118 D83 -3.13873 -0.00000 0.00000 -0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 -0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 -0.00000 0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 -0.00000 0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D90 3.13939 0.00000 -0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 -0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 -0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 -0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 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 0.000024 0.000004 NO Predicted change in Energy=-1.058926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184799 5.343186 7.723524 2 9 0 -0.332774 7.422840 1.451165 3 9 0 2.956456 10.172031 4.812075 4 8 0 2.719893 5.928275 5.038333 5 1 0 1.770026 5.751499 5.008541 6 7 0 5.165564 6.084199 1.616189 7 7 0 4.921302 8.146242 2.518978 8 7 0 4.750161 7.190525 3.460049 9 7 0 1.883257 7.714276 8.752760 10 7 0 -0.100702 9.169686 15.948713 11 6 0 5.167458 7.431751 1.436023 12 6 0 4.895171 5.971176 2.902125 13 6 0 4.418460 7.541081 4.817352 14 6 0 2.919767 7.320821 5.137692 15 6 0 2.017159 8.107176 4.122114 16 6 0 1.204389 7.406618 3.225045 17 6 0 0.443664 8.112377 2.303404 18 6 0 0.410590 9.510699 2.296936 19 6 0 1.250628 10.169612 3.163457 20 6 0 2.056180 9.500037 4.038300 21 6 0 2.568445 7.838159 6.474820 22 6 0 2.205174 7.114602 7.599463 23 6 0 1.744223 5.491290 9.353241 24 6 0 1.633763 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086599 6.428557 12.150750 27 6 0 0.735345 6.902411 13.404884 28 6 0 0.556609 8.278247 13.604548 29 6 0 0.734888 9.169364 12.537024 30 6 0 1.085683 8.685214 11.287146 31 6 0 0.194129 8.770668 14.897386 32 1 0 5.361692 7.901449 0.481395 33 1 0 4.795012 5.055297 3.466189 34 1 0 1.195819 6.324225 3.179035 35 1 0 -0.316382 10.018557 1.665165 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577280 4.609406 9.956269 38 1 0 1.227754 5.360879 12.019499 39 1 0 0.600396 6.214922 14.232786 40 1 0 0.596776 10.233724 12.693952 41 1 0 1.225617 9.366189 10.455143 42 1 0 4.677846 8.588588 4.957667 43 1 0 5.001609 6.923049 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071466 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836198 5.661353 5.639523 4.209120 4.811281 7 N 6.514052 5.410069 3.636308 4.014066 4.675816 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636035 4.766688 4.205559 4.229006 10 N 9.355177 14.604254 11.592049 11.725992 11.613397 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566541 5.616407 5.005368 3.049108 3.775153 13 C 4.273853 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045321 2.347293 3.638119 2.787519 2.498044 17 C 6.330693 1.343365 4.104842 4.175088 3.827630 18 C 7.068511 2.372146 3.639330 5.067731 4.830369 19 C 6.705317 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959778 23 C 1.694703 8.395690 6.633327 4.445370 4.352561 24 C 2.561587 8.533877 6.094022 4.903810 4.849485 25 C 3.994698 9.757137 7.091415 6.362677 6.285009 26 C 4.688753 10.839020 8.447846 7.314671 7.206708 27 C 6.067120 12.012624 9.458335 8.653702 8.537783 28 C 6.771412 12.215869 9.308773 9.142331 9.041470 29 C 6.317567 11.273266 8.100341 8.406858 8.332548 30 C 5.007654 10.017592 6.901953 7.022750 6.963899 31 C 8.196017 13.523873 10.550250 10.566912 10.458877 32 H 8.311786 5.796245 5.449357 5.624784 6.165825 33 H 5.002099 5.996646 5.601130 2.745878 3.466134 34 H 4.753199 2.555208 4.535667 2.436507 2.001205 35 H 8.051007 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159723 7.701146 5.218341 5.081490 38 H 4.401324 10.880103 8.836434 7.161362 7.042740 39 H 6.755793 12.872440 10.486158 9.439936 9.309645 40 H 7.151526 11.626066 8.227750 9.036206 8.973985 41 H 4.956442 9.342206 5.957298 6.587408 6.559561 42 H 4.939421 6.225821 2.343432 3.304142 4.062891 43 H 3.918032 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061621 16 C 4.475279 3.854998 3.560115 5.577737 12.911367 17 C 5.184797 4.482952 4.553412 6.620054 13.697032 18 C 5.900348 4.717793 5.056473 6.861017 13.665604 19 C 5.866121 4.240664 4.605395 6.137524 12.895298 20 C 5.215634 3.514260 3.595240 5.044302 12.108642 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990604 6.830284 2.306854 7.773969 24 C 8.884562 8.037238 7.014761 1.343506 6.862568 25 C 10.305960 9.343188 8.376690 2.437962 5.390933 26 C 11.301926 10.508398 9.462060 3.719418 4.831976 27 C 12.620208 11.729122 10.728537 4.859947 3.508643 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182519 10.905690 10.120755 4.213868 3.512525 30 C 10.813793 9.585574 8.770744 2.828773 4.834504 31 C 14.433381 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273053 4.199362 3.669168 5.785433 13.146950 35 H 6.747838 5.627423 6.073651 7.770594 14.310376 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198247 8.888476 7.676603 3.343991 7.714996 38 H 11.147126 10.566951 9.434996 4.079185 5.631210 39 H 13.417763 12.633825 11.585517 5.824472 3.488062 40 H 12.681058 11.251187 10.572447 4.851355 3.494584 41 H 10.218696 8.839065 8.129408 2.461588 5.654825 42 H 4.204201 2.490411 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589397 2.570623 1.398610 17 C 4.850756 4.975855 4.737649 3.845886 2.404916 18 C 5.262223 5.745080 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621120 23 C 8.841169 7.195531 5.650440 4.743410 5.855086 24 C 9.039274 7.619399 5.695113 4.798117 5.768093 25 C 10.400924 9.043797 7.012343 6.164793 7.039774 26 C 11.509352 10.012567 8.131281 7.303398 8.254859 27 C 12.774093 11.334871 9.365839 8.561146 9.447980 28 C 13.040302 11.776568 9.626636 8.842445 9.595781 29 C 12.078874 10.971218 8.707085 7.933531 8.578062 30 C 10.736698 9.601395 7.367135 6.560580 7.248410 31 C 14.413015 13.184205 10.998361 10.236347 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067667 6.713542 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689704 6.816543 38 H 11.481278 9.846265 8.173421 7.352792 8.398452 39 H 13.641696 12.119752 10.246302 9.451096 10.383329 40 H 12.469288 11.511967 9.159499 8.424865 8.945172 41 H 10.031186 9.057584 6.731267 5.943817 6.505298 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089221 5.470137 4.288867 23 C 6.443189 7.632939 8.229561 7.774558 6.664530 24 C 6.548691 7.633810 7.999290 7.380098 6.304284 25 C 7.851819 8.847347 9.090760 8.413261 7.412851 26 C 8.979905 10.010936 10.346702 9.736213 8.728455 27 C 10.203105 11.171032 11.414690 10.762293 9.809443 28 C 10.436160 11.302926 11.375516 10.633687 9.759846 29 C 9.488975 10.292182 10.250906 9.440881 8.607175 30 C 8.163723 9.024852 9.053235 8.259841 7.358775 31 C 11.795118 12.613644 12.624019 11.864162 11.041693 32 H 5.005561 5.248925 5.513555 5.407298 5.112090 33 H 4.298771 5.443532 6.359317 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298823 8.492482 9.167837 8.784355 7.692202 38 H 9.029287 10.128576 10.602689 10.077397 9.028758 39 H 11.088521 12.080358 12.383969 11.772528 10.809201 40 H 9.900602 10.605991 10.423789 9.553113 8.808432 41 H 7.490974 8.284585 8.200091 7.335857 6.471756 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161620 3.791413 2.479557 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644906 7.241355 8.686906 34 H 3.877925 4.602574 6.254226 6.589412 7.958679 35 H 6.017404 7.071570 9.156897 8.892208 9.919483 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940845 38 H 6.219151 4.854649 2.718949 2.747663 2.166344 39 H 8.166648 6.883728 5.063787 4.656661 3.406818 40 H 6.950094 6.186249 5.913347 4.627141 3.406991 41 H 4.470015 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125396 5.930432 7.121787 43 H 2.774476 3.498904 5.240922 5.406959 6.719446 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514778 13.762911 13.980270 12.975095 11.647437 33 H 9.542525 10.893594 11.451541 10.755937 9.386308 34 H 8.972987 10.252528 10.626294 9.791794 8.445583 35 H 11.171569 12.191699 12.097094 10.955529 9.814587 36 H 6.257556 7.326545 7.312980 6.216656 4.919296 37 H 2.892374 4.226071 5.273718 5.306895 4.315682 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324857 9.473225 9.583813 8.563344 7.278412 43 H 7.728781 8.978035 9.337701 8.526207 7.202057 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012836 5.207629 3.827117 0.000000 35 H 13.300735 6.174462 7.348740 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833236 37 H 6.606349 10.720661 7.257669 7.001216 10.079052 38 H 4.580096 12.516860 9.272423 8.892855 11.458210 39 H 2.671814 14.649746 11.612887 11.070316 13.162569 40 H 2.675402 13.315047 11.383888 10.304207 11.068618 41 H 4.599145 10.896248 8.953762 7.886456 8.948020 42 H 10.905728 4.580045 3.836975 4.518339 6.150423 43 H 10.711543 5.130924 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615604 2.223465 0.000000 39 H 8.329294 4.671250 2.453895 0.000000 40 H 6.537293 6.331607 4.959601 4.303347 0.000000 41 H 4.105428 4.795782 4.299968 4.959029 2.482000 42 H 2.687251 7.101650 8.496513 10.406139 8.900097 43 H 3.322580 6.073734 7.688782 9.800072 9.057597 41 42 43 41 H 0.000000 42 H 6.537951 0.000000 43 H 6.687911 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350320855 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000033 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1377. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1788 1295. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1377. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2854 1377. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000380 0.000000019 -0.000000075 2 9 -0.000000782 -0.000000197 0.000000341 3 9 -0.000000527 0.000000188 -0.000000002 4 8 -0.000000140 0.000000112 -0.000000101 5 1 -0.000000027 -0.000000020 0.000000017 6 7 -0.000000588 0.000000417 -0.000000502 7 7 -0.000000702 0.000000328 -0.000000361 8 7 -0.000000447 0.000000391 -0.000000412 9 7 0.000000296 -0.000000083 -0.000000130 10 7 0.000001135 -0.000000429 0.000000341 11 6 -0.000000777 0.000000475 -0.000000423 12 6 -0.000000407 0.000000407 -0.000000373 13 6 -0.000000291 0.000000286 -0.000000312 14 6 -0.000000256 0.000000201 -0.000000015 15 6 -0.000000492 -0.000000065 -0.000000009 16 6 -0.000000461 0.000000024 0.000000182 17 6 -0.000000688 -0.000000074 0.000000304 18 6 -0.000000932 -0.000000239 0.000000245 19 6 -0.000000874 0.000000200 0.000000128 20 6 -0.000000654 -0.000000175 0.000000054 21 6 -0.000000112 0.000000013 -0.000000014 22 6 0.000000169 0.000000091 -0.000000042 23 6 0.000000605 -0.000000189 -0.000000017 24 6 0.000000495 -0.000000018 0.000000053 25 6 0.000000620 -0.000000153 0.000000166 26 6 0.000000856 -0.000000251 0.000000249 27 6 0.000000976 -0.000000088 0.000000242 28 6 0.000000871 -0.000000279 0.000000326 29 6 0.000000619 -0.000000374 0.000000396 30 6 0.000000500 -0.000000108 0.000000212 31 6 0.000001094 -0.000000467 0.000000052 32 1 -0.000000964 0.000000477 -0.000000466 33 1 -0.000000211 0.000000356 -0.000000433 34 1 -0.000000400 -0.000000015 0.000000114 35 1 -0.000001024 -0.000000173 0.000000410 36 1 -0.000000190 -0.000000024 -0.000000041 37 1 0.000000766 -0.000000173 0.000000073 38 1 0.000000977 -0.000000229 0.000000069 39 1 0.000001206 -0.000000304 0.000000144 40 1 0.000000572 -0.000000325 0.000000249 41 1 0.000000337 -0.000000182 0.000000161 42 1 -0.000000392 0.000000287 -0.000000354 43 1 -0.000000134 0.000000363 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001206 RMS 0.000000434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000046 Search for a local minimum. Step number 96 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 96 DE= 9.09D-12 DEPred=-1.06D-11 R=-8.59D-01 Trust test=-8.59D-01 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00358 0.00444 0.00479 0.00877 Eigenvalues --- 0.01240 0.01510 0.01535 0.01707 0.01788 Eigenvalues --- 0.01822 0.01872 0.01968 0.02023 0.02061 Eigenvalues --- 0.02064 0.02076 0.02127 0.02133 0.02155 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02260 Eigenvalues --- 0.02292 0.02342 0.02433 0.02485 0.02506 Eigenvalues --- 0.02565 0.03766 0.04655 0.04927 0.05152 Eigenvalues --- 0.05508 0.06168 0.06406 0.07259 0.07392 Eigenvalues --- 0.07834 0.08212 0.09481 0.12631 0.12868 Eigenvalues --- 0.15385 0.15585 0.15827 0.15908 0.15975 Eigenvalues --- 0.15992 0.16004 0.16008 0.16027 0.16119 Eigenvalues --- 0.16216 0.16554 0.19061 0.20652 0.22040 Eigenvalues --- 0.22643 0.22936 0.23169 0.23296 0.23671 Eigenvalues --- 0.23878 0.24384 0.24615 0.24807 0.24906 Eigenvalues --- 0.25069 0.25167 0.25543 0.25828 0.26044 Eigenvalues --- 0.27139 0.28442 0.31838 0.33435 0.34107 Eigenvalues --- 0.34396 0.34630 0.34964 0.35214 0.35313 Eigenvalues --- 0.35359 0.35387 0.35456 0.35547 0.35703 Eigenvalues --- 0.35871 0.35937 0.36431 0.36568 0.39596 Eigenvalues --- 0.40310 0.40633 0.41171 0.41778 0.42391 Eigenvalues --- 0.43204 0.43681 0.44602 0.45340 0.45551 Eigenvalues --- 0.46182 0.46476 0.46670 0.46923 0.48965 Eigenvalues --- 0.49433 0.50566 0.51567 0.52115 0.52184 Eigenvalues --- 0.53166 0.53912 0.54545 0.55976 0.56622 Eigenvalues --- 0.59935 0.65870 1.26320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.37721010D-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: 0.46599 0.53401 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 -0.00000 0.00000 -0.00000 3.35591 R2 3.20252 0.00000 -0.00000 0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 -0.00000 0.00000 2.53859 R4 2.57780 0.00000 -0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 -0.00000 0.00000 -0.00000 2.66512 R7 2.56917 0.00000 -0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 -0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 -0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 -0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 -0.00000 0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 -0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 -0.00000 0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 -0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 -0.00000 0.00000 0.00000 2.59842 R29 2.05758 -0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 -0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 -0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 -0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 -0.00000 0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 -0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 -0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 -0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 -0.00000 0.00000 0.00000 1.78434 A5 1.91505 0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 -0.00000 0.00000 -0.00000 2.10936 A7 2.25818 0.00000 -0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 -0.00000 0.00000 0.00000 2.15040 A11 2.12041 0.00000 -0.00000 0.00000 0.00000 2.12042 A12 1.92611 -0.00000 -0.00000 0.00000 0.00000 1.92611 A13 2.21523 -0.00000 -0.00000 0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 -0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 -0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 -0.00000 0.00000 0.00000 1.90974 A18 1.91876 -0.00000 -0.00000 0.00000 0.00000 1.91876 A19 1.88147 0.00000 0.00000 -0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 0.00000 1.83700 A22 1.94715 -0.00000 -0.00000 0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 -0.00000 0.00000 1.95642 A24 1.92990 0.00000 -0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 -0.00000 0.00000 0.00000 1.94758 A26 1.84794 0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 -0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 -0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 0.00000 2.13207 A32 2.06633 -0.00000 -0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 -0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 -0.00000 0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 0.00000 2.12281 A36 2.05071 0.00000 -0.00000 0.00000 0.00000 2.05071 A37 2.07689 0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 -0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 -0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 -0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 -0.00000 0.00000 -0.00000 2.00751 A46 1.96466 0.00000 -0.00000 0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 -0.00000 0.00000 2.19018 A48 2.12721 -0.00000 -0.00000 0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 -0.00000 0.00000 -0.00000 2.10036 A51 2.23671 0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00008 -0.00000 -0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 -0.00000 0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 -0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 -0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 0.00000 2.10605 A60 2.07021 0.00000 -0.00000 0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 -0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 -0.00000 0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 -0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 -0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 0.00000 2.10674 A71 2.07574 -0.00000 -0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 -0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 -0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 -0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 -0.00000 0.00000 0.00000 3.13735 D10 -0.00509 0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 -0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 -0.00000 -0.00000 0.00000 0.00000 0.00057 D15 -3.13409 -0.00000 -0.00000 0.00000 0.00000 -3.13409 D16 0.00590 -0.00000 -0.00000 0.00000 0.00000 0.00590 D17 -3.13519 -0.00000 -0.00000 0.00000 -0.00000 -3.13519 D18 3.10993 0.00000 -0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 -0.00000 0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 -0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 -0.00000 0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 -0.00000 0.00000 0.77829 D26 0.01060 -0.00000 -0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 -0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 -0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 -0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 -0.00000 -0.00000 0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 -0.00000 0.00000 -0.00000 1.98404 D42 -1.09575 -0.00000 -0.00000 0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 -0.00000 0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 -0.00000 0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 -0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 -0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 -0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 -0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 -0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 -0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 -0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 -0.00000 -0.00000 0.00000 -0.00000 -0.03631 D53 -0.02399 0.00000 -0.00000 0.00000 -0.00000 -0.02399 D54 3.04532 0.00000 -0.00000 0.00000 -0.00000 3.04532 D55 0.06257 -0.00000 -0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 -0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 -0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 -0.00000 0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 -0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 -0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 -0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 -0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 -0.00000 0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 -0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 -0.00000 0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 -0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 -0.00000 -0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 -0.00000 0.00000 -0.00000 0.00676 D79 -3.06306 -0.00000 -0.00002 -0.00000 -0.00002 -3.06308 D80 0.07793 -0.00000 -0.00002 0.00000 -0.00002 0.07791 D81 0.09102 -0.00000 -0.00002 -0.00000 -0.00002 0.09100 D82 -3.05118 -0.00000 -0.00002 -0.00000 -0.00002 -3.05120 D83 -3.13873 0.00000 -0.00000 0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 -0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 -0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 -0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 -0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 -0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 -0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 -0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 -0.00000 0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 -0.00000 0.00000 -0.00000 0.00067 D104 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.962781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184804 5.343186 7.723525 2 9 0 -0.332775 7.422829 1.451167 3 9 0 2.956449 10.172031 4.812075 4 8 0 2.719898 5.928275 5.038334 5 1 0 1.770032 5.751496 5.008542 6 7 0 5.165566 6.084205 1.616187 7 7 0 4.921299 8.146247 2.518977 8 7 0 4.750162 7.190530 3.460048 9 7 0 1.883258 7.714275 8.752760 10 7 0 -0.100702 9.169688 15.948712 11 6 0 5.167457 7.431757 1.436022 12 6 0 4.895174 5.971182 2.902123 13 6 0 4.418461 7.541086 4.817351 14 6 0 2.919769 7.320821 5.137693 15 6 0 2.017157 8.107173 4.122115 16 6 0 1.204390 7.406612 3.225047 17 6 0 0.443661 8.112369 2.303406 18 6 0 0.410583 9.510691 2.296937 19 6 0 1.250619 10.169607 3.163458 20 6 0 2.056175 9.500034 4.038300 21 6 0 2.568446 7.838159 6.474821 22 6 0 2.205177 7.114602 7.599464 23 6 0 1.744227 5.491289 9.353242 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086576 6.428556 12.150745 27 6 0 0.735322 6.902410 13.404879 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734911 9.169367 12.537028 30 6 0 1.085706 8.685216 11.287151 31 6 0 0.194128 8.770670 14.897385 32 1 0 5.361689 7.901456 0.481394 33 1 0 4.795018 5.055303 3.466188 34 1 0 1.195822 6.324219 3.179037 35 1 0 -0.316391 10.018546 1.665166 36 1 0 2.580950 8.914992 6.606243 37 1 0 1.577287 4.609405 9.956271 38 1 0 1.227711 5.360875 12.019490 39 1 0 0.600354 6.214919 14.232776 40 1 0 0.596816 10.233728 12.693961 41 1 0 1.225656 9.366192 10.455152 42 1 0 4.677845 8.588593 4.957666 43 1 0 5.001612 6.923055 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836200 5.661352 5.639522 4.209121 4.811280 7 N 6.514053 5.410069 3.636307 4.014067 4.675816 8 N 5.307634 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766687 4.205559 4.229006 10 N 9.355177 14.604252 11.592047 11.725992 11.613397 11 C 7.265745 5.500260 4.878051 4.607348 5.208519 12 C 5.566543 5.616405 5.005367 3.049109 3.775152 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498043 17 C 6.330691 1.343365 4.104842 4.175088 3.827629 18 C 7.068509 2.372146 3.639330 5.067731 4.830368 19 C 6.705316 3.603313 2.372298 4.864447 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959778 23 C 1.694703 8.395687 6.633327 4.445370 4.352561 24 C 2.561587 8.533874 6.094021 4.903810 4.849485 25 C 3.994698 9.757134 7.091414 6.362677 6.285009 26 C 4.688753 10.839008 8.447847 7.314671 7.206704 27 C 6.067121 12.012614 9.458335 8.653701 8.537781 28 C 6.771413 12.215867 9.308772 9.142331 9.041470 29 C 6.317568 11.273272 8.100338 8.406858 8.332552 30 C 5.007655 10.017599 6.901950 7.022750 6.963903 31 C 8.196018 13.523871 10.550248 10.566911 10.458877 32 H 8.311788 5.796245 5.449356 5.624785 6.165825 33 H 5.002101 5.996645 5.601130 2.745878 3.466133 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159720 7.701146 5.218340 5.081490 38 H 4.401324 10.880084 8.836436 7.161362 7.042733 39 H 6.755793 12.872424 10.486159 9.439936 9.309640 40 H 7.151527 11.626078 8.227746 9.036206 8.973990 41 H 4.956443 9.342222 5.957293 6.587408 6.559568 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123628 14 C 4.355895 3.397812 2.486324 3.781253 11.376277 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475278 3.854998 3.560115 5.577736 12.911365 17 C 5.184796 4.482952 4.553412 6.620052 13.697030 18 C 5.900347 4.717793 5.056473 6.861015 13.665601 19 C 5.866120 4.240664 4.605395 6.137523 12.895295 20 C 5.215633 3.514260 3.595240 5.044301 12.108639 21 C 5.781669 4.612975 3.777322 2.381982 9.932368 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480514 7.990605 6.830285 2.306854 7.773970 24 C 8.884564 8.037239 7.014763 1.343506 6.862568 25 C 10.305961 9.343188 8.376692 2.437962 5.390933 26 C 11.301931 10.508403 9.462066 3.719419 4.831975 27 C 12.620213 11.729126 10.728542 4.859947 3.508642 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182516 10.905686 10.120751 4.213867 3.512525 30 C 10.813790 9.585570 8.770739 2.828772 4.834503 31 C 14.433382 13.265031 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595175 14.025322 34 H 4.273052 4.199363 3.669168 5.785432 13.146949 35 H 6.747836 5.627423 6.073651 7.770592 14.310372 36 H 6.292396 4.772206 4.192588 2.556567 9.723058 37 H 9.198248 8.888477 7.676604 3.343991 7.714997 38 H 11.147135 10.566961 9.435007 4.079186 5.631209 39 H 13.417770 12.633831 11.585525 5.824473 3.488062 40 H 12.681052 11.251179 10.572440 4.851354 3.494584 41 H 10.218690 8.839057 8.129399 2.461586 5.654824 42 H 4.204201 2.490410 2.050041 4.793422 11.998970 43 H 3.981911 3.228107 2.077921 4.571245 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400050 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841170 7.195533 5.650442 4.743410 5.855085 24 C 9.039274 7.619400 5.695114 4.798117 5.768091 25 C 10.400924 9.043799 7.012344 6.164793 7.039773 26 C 11.509357 10.012573 8.131288 7.303399 8.254855 27 C 12.774097 11.334876 9.365844 8.561147 9.447976 28 C 13.040302 11.776569 9.626636 8.842444 9.595780 29 C 12.078870 10.971216 8.707081 7.933530 8.578064 30 C 10.736694 9.601392 7.367130 6.560579 7.248412 31 C 14.413015 13.184206 10.998361 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726462 3.814478 2.793124 2.177823 35 H 6.067666 6.713541 6.204265 5.459752 3.890423 36 H 5.968349 5.267082 2.909330 2.193814 2.672326 37 H 9.666935 7.913520 6.563194 5.689704 6.816541 38 H 11.481287 9.846275 8.173433 7.352794 8.398447 39 H 13.641702 12.119760 10.246310 9.451097 10.383324 40 H 12.469282 11.511962 9.159490 8.424863 8.945174 41 H 10.031178 9.057577 6.731256 5.943815 6.505302 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764068 2.371307 1.375023 0.000000 20 C 2.401943 2.745117 2.395919 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258808 2.993473 22 C 4.496929 5.669806 6.089220 5.470136 4.288866 23 C 6.443187 7.632936 8.229558 7.774556 6.664529 24 C 6.548689 7.633808 7.999287 7.380096 6.304282 25 C 7.851818 8.847345 9.090757 8.413259 7.412849 26 C 8.979898 10.010927 10.346693 9.736206 8.728451 27 C 10.203099 11.171023 11.414681 10.762286 9.809439 28 C 10.436159 11.302923 11.375513 10.633685 9.759844 29 C 9.488979 10.292186 10.250910 9.440882 8.607175 30 C 8.163727 9.024857 9.053240 8.259843 7.358776 31 C 11.795117 12.613641 12.624016 11.864159 11.041690 32 H 5.005560 5.248924 5.513554 5.407298 5.112089 33 H 4.298769 5.443530 6.359316 6.229809 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898282 2.685515 37 H 7.298822 8.492479 9.167835 8.784353 7.692201 38 H 9.029276 10.128561 10.602675 10.077388 9.028753 39 H 11.088512 12.080345 12.383956 11.772519 10.809197 40 H 9.900609 10.606000 10.423798 9.553118 8.808433 41 H 7.490983 8.284597 8.200103 7.335864 6.471759 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471810 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228426 32 H 6.612668 7.826214 9.879505 10.032860 11.374716 33 H 4.664095 5.294522 6.644909 7.241357 8.686908 34 H 3.877925 4.602573 6.254225 6.589411 7.958677 35 H 6.017404 7.071569 9.156894 8.892205 9.919479 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219153 4.854651 2.718948 2.747663 2.166344 39 H 8.166650 6.883728 5.063787 4.656661 3.406818 40 H 6.950092 6.186248 5.913348 4.627141 3.406991 41 H 4.470012 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907151 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240925 5.406961 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514783 13.762915 13.980269 12.975091 11.647433 33 H 9.542531 10.893600 11.451543 10.755935 9.386306 34 H 8.972980 10.252522 10.626293 9.791798 8.445588 35 H 11.171558 12.191688 12.097090 10.955534 9.814593 36 H 6.257557 7.326546 7.312979 6.216653 4.919294 37 H 2.892373 4.226071 5.273720 5.306897 4.315684 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324864 9.473231 9.583813 8.563338 7.278405 43 H 7.728791 8.978044 9.337703 8.526201 7.202051 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012835 5.207629 3.827116 0.000000 35 H 13.300731 6.174462 7.348739 4.269267 0.000000 36 H 8.629067 6.802466 5.446031 4.514026 5.833237 37 H 6.606351 10.720662 7.257672 7.001214 10.079049 38 H 4.580096 12.516869 9.272434 8.892844 11.458192 39 H 2.671814 14.649752 11.612895 11.070306 13.162553 40 H 2.675402 13.315040 11.383882 10.304215 11.068629 41 H 4.599145 10.896241 8.953755 7.886466 8.948035 42 H 10.905728 4.580045 3.836975 4.518339 6.150423 43 H 10.711544 5.130924 2.772920 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615607 2.223462 0.000000 39 H 8.329295 4.671249 2.453895 0.000000 40 H 6.537290 6.331609 4.959600 4.303346 0.000000 41 H 4.105424 4.795785 4.299968 4.959029 2.482000 42 H 2.687250 7.101651 8.496526 10.406148 8.900086 43 H 3.322580 6.073736 7.688800 9.800085 9.057587 41 42 43 41 H 0.000000 42 H 6.537937 0.000000 43 H 6.687897 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2351074959 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3042. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2629 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3042. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2453 2015. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000366 -0.000000021 -0.000000038 2 9 -0.000000782 -0.000000186 0.000000346 3 9 -0.000000660 0.000000075 -0.000000122 4 8 -0.000000058 0.000000077 -0.000000120 5 1 -0.000000086 -0.000000003 0.000000026 6 7 -0.000000608 0.000000434 -0.000000439 7 7 -0.000000690 0.000000423 -0.000000398 8 7 -0.000000461 0.000000332 -0.000000383 9 7 0.000000237 -0.000000068 0.000000111 10 7 0.000001125 -0.000000414 0.000000375 11 6 -0.000000775 0.000000432 -0.000000438 12 6 -0.000000383 0.000000370 -0.000000447 13 6 -0.000000301 0.000000307 -0.000000335 14 6 -0.000000225 0.000000101 -0.000000121 15 6 -0.000000444 0.000000119 0.000000037 16 6 -0.000000514 -0.000000081 0.000000141 17 6 -0.000000759 -0.000000141 0.000000230 18 6 -0.000000865 -0.000000042 0.000000301 19 6 -0.000000787 -0.000000114 0.000000237 20 6 -0.000000585 0.000000133 0.000000067 21 6 -0.000000084 0.000000066 -0.000000076 22 6 0.000000145 -0.000000043 -0.000000006 23 6 0.000000585 -0.000000054 0.000000037 24 6 0.000000495 -0.000000146 0.000000083 25 6 0.000000638 -0.000000186 0.000000097 26 6 0.000000901 -0.000000221 0.000000094 27 6 0.000001027 -0.000000338 0.000000178 28 6 0.000000890 -0.000000294 0.000000240 29 6 0.000000645 -0.000000237 0.000000188 30 6 0.000000514 -0.000000227 0.000000164 31 6 0.000001007 -0.000000350 0.000000361 32 1 -0.000000966 0.000000478 -0.000000452 33 1 -0.000000213 0.000000365 -0.000000429 34 1 -0.000000399 -0.000000057 0.000000114 35 1 -0.000001043 -0.000000179 0.000000391 36 1 -0.000000193 0.000000074 -0.000000034 37 1 0.000000780 -0.000000098 0.000000011 38 1 0.000000997 -0.000000187 0.000000100 39 1 0.000001221 -0.000000320 0.000000218 40 1 0.000000527 -0.000000270 0.000000279 41 1 0.000000303 -0.000000171 0.000000169 42 1 -0.000000398 0.000000325 -0.000000344 43 1 -0.000000127 0.000000338 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001221 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000019 Search for a local minimum. Step number 97 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 97 DE= -2.68D-11 DEPred=-7.96D-12 R= 3.37D+00 Trust test= 3.37D+00 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00365 0.00464 0.00486 0.00865 Eigenvalues --- 0.01231 0.01511 0.01535 0.01708 0.01788 Eigenvalues --- 0.01821 0.01878 0.01943 0.02020 0.02057 Eigenvalues --- 0.02064 0.02080 0.02127 0.02133 0.02164 Eigenvalues --- 0.02170 0.02179 0.02201 0.02208 0.02287 Eigenvalues --- 0.02305 0.02346 0.02433 0.02485 0.02506 Eigenvalues --- 0.02563 0.03779 0.04651 0.04925 0.05177 Eigenvalues --- 0.05509 0.06151 0.06402 0.07271 0.07398 Eigenvalues --- 0.07833 0.08210 0.09471 0.12600 0.12895 Eigenvalues --- 0.15481 0.15561 0.15794 0.15908 0.15971 Eigenvalues --- 0.15994 0.16004 0.16007 0.16024 0.16119 Eigenvalues --- 0.16225 0.16642 0.19071 0.20518 0.22034 Eigenvalues --- 0.22655 0.22919 0.23169 0.23303 0.23673 Eigenvalues --- 0.23871 0.24388 0.24615 0.24783 0.24904 Eigenvalues --- 0.25069 0.25175 0.25538 0.25831 0.26090 Eigenvalues --- 0.27084 0.28420 0.31870 0.33421 0.33996 Eigenvalues --- 0.34378 0.34636 0.34965 0.35215 0.35320 Eigenvalues --- 0.35358 0.35389 0.35458 0.35549 0.35692 Eigenvalues --- 0.35874 0.35939 0.36339 0.36587 0.39538 Eigenvalues --- 0.40220 0.40726 0.41129 0.41760 0.42393 Eigenvalues --- 0.43256 0.43742 0.44569 0.45360 0.45608 Eigenvalues --- 0.46208 0.46488 0.46657 0.46947 0.48979 Eigenvalues --- 0.49358 0.50603 0.51492 0.52085 0.52156 Eigenvalues --- 0.53188 0.53920 0.54557 0.55915 0.56582 Eigenvalues --- 0.59902 0.65725 1.26336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.03276273D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71425 0.28575 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 -0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 -0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 -0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 -0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 0.00000 2.55519 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 0.00000 2.53063 R14 2.53886 -0.00000 -0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 -0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 0.00000 0.00000 -0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 -0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 -0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 -0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 -0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 -0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 -0.00000 0.00000 2.05016 R33 2.64118 -0.00000 -0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 -0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 -0.00000 0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 -0.00000 0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 -0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 -0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 -0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 -0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 -0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 -0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 0.00000 2.04888 A1 1.55379 -0.00000 -0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 -0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 -0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 -0.00000 -0.00000 0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 -0.00000 0.00000 -0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 -0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 -0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 -0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 -0.00000 0.00000 2.21523 A14 2.14184 -0.00000 -0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 -0.00000 0.00000 1.87638 A17 1.90974 0.00000 -0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 -0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 -0.00000 0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 -0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 -0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 -0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 -0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 -0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 -0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 -0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 -0.00000 0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 -0.00000 0.00000 -0.00000 2.05071 A37 2.07689 -0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 -0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 -0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 -0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 0.00000 1.96466 A47 2.19018 -0.00000 -0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 -0.00000 -0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 -0.00000 0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 0.00000 2.09285 A54 2.19019 0.00000 -0.00000 0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 -0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 -0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 -0.00000 0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 -0.00000 -0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 -0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 -0.00000 0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 -0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 -0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 0.00000 2.07574 A72 2.10070 -0.00000 -0.00000 0.00000 0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D1 -0.00506 -0.00000 -0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 -0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 -0.00000 0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 -0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 -0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 -0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 -0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 -0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 -0.00000 0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 -0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 -0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 -0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 -0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 -0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 -0.00000 -0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 -0.00000 0.00000 -0.00000 -1.31286 D24 2.85505 0.00000 -0.00000 0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 -0.00000 0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 -0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 -0.00000 0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 -0.00000 -0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 -0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 -0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 -0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 -0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 -0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 -0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 -0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10804 D46 -3.02065 0.00000 0.00000 -0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94749 D48 1.20700 0.00000 0.00000 -0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 -0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 -0.00000 0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 -0.00000 -0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 -0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 -0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 -0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 -0.00000 -0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 -0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 -0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 -0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 -0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 0.00000 -0.04474 D71 0.07886 0.00000 -0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 -0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 -0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 -0.00000 0.00000 0.00814 D76 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 -0.00000 0.00000 0.00676 D79 -3.06308 0.00000 0.00001 -0.00000 0.00001 -3.06307 D80 0.07791 0.00000 0.00001 -0.00000 0.00001 0.07791 D81 0.09100 0.00000 0.00001 0.00000 0.00001 0.09100 D82 -3.05120 0.00000 0.00001 0.00000 0.00001 -3.05119 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 -0.00000 0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 -0.00000 0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 -0.00000 0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 -0.00000 0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 -0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 -0.00000 0.00000 -0.00000 -0.00583 D95 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 -0.00000 -0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 -0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-9.808291D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184803 5.343186 7.723525 2 9 0 -0.332775 7.422832 1.451166 3 9 0 2.956451 10.172031 4.812075 4 8 0 2.719896 5.928275 5.038334 5 1 0 1.770030 5.751496 5.008542 6 7 0 5.165566 6.084203 1.616188 7 7 0 4.921300 8.146246 2.518977 8 7 0 4.750162 7.190529 3.460048 9 7 0 1.883257 7.714276 8.752760 10 7 0 -0.100702 9.169688 15.948712 11 6 0 5.167457 7.431755 1.436022 12 6 0 4.895173 5.971180 2.902124 13 6 0 4.418461 7.541084 4.817352 14 6 0 2.919768 7.320821 5.137693 15 6 0 2.017158 8.107174 4.122115 16 6 0 1.204390 7.406614 3.225046 17 6 0 0.443662 8.112372 2.303405 18 6 0 0.410585 9.510693 2.296936 19 6 0 1.250622 10.169609 3.163457 20 6 0 2.056176 9.500035 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744226 5.491289 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086582 6.428556 12.150747 27 6 0 0.735329 6.902411 13.404880 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734905 9.169366 12.537027 30 6 0 1.085699 8.685215 11.287150 31 6 0 0.194129 8.770670 14.897386 32 1 0 5.361690 7.901454 0.481394 33 1 0 4.795016 5.055301 3.466188 34 1 0 1.195821 6.324221 3.179036 35 1 0 -0.316388 10.018549 1.665165 36 1 0 2.580950 8.914992 6.606243 37 1 0 1.577285 4.609405 9.956270 38 1 0 1.227723 5.360876 12.019493 39 1 0 0.600366 6.214920 14.232779 40 1 0 0.596805 10.233727 12.693958 41 1 0 1.225645 9.366191 10.455149 42 1 0 4.677845 8.588591 4.957666 43 1 0 5.001611 6.923053 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661352 5.639522 4.209120 4.811280 7 N 6.514053 5.410069 3.636308 4.014067 4.675816 8 N 5.307634 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766688 4.205559 4.229006 10 N 9.355177 14.604253 11.592048 11.725992 11.613397 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566542 5.616406 5.005367 3.049108 3.775152 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498043 17 C 6.330692 1.343365 4.104842 4.175088 3.827630 18 C 7.068510 2.372146 3.639330 5.067731 4.830368 19 C 6.705316 3.603313 2.372298 4.864447 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959778 23 C 1.694703 8.395688 6.633327 4.445370 4.352561 24 C 2.561587 8.533875 6.094021 4.903810 4.849485 25 C 3.994698 9.757135 7.091415 6.362677 6.285009 26 C 4.688753 10.839012 8.447847 7.314671 7.206705 27 C 6.067121 12.012617 9.458336 8.653701 8.537781 28 C 6.771413 12.215868 9.308772 9.142331 9.041470 29 C 6.317567 11.273271 8.100339 8.406858 8.332551 30 C 5.007655 10.017597 6.901951 7.022750 6.963902 31 C 8.196017 13.523872 10.550248 10.566911 10.458877 32 H 8.311787 5.796245 5.449356 5.624785 6.165825 33 H 5.002101 5.996645 5.601130 2.745878 3.466133 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051006 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159721 7.701146 5.218341 5.081490 38 H 4.401324 10.880089 8.836435 7.161362 7.042735 39 H 6.755793 12.872429 10.486159 9.439936 9.309641 40 H 7.151526 11.626075 8.227747 9.036206 8.973989 41 H 4.956443 9.342218 5.957295 6.587408 6.559566 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042040 0.000000 10 N 15.578030 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807347 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355895 3.397812 2.486324 3.781253 11.376277 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475278 3.854998 3.560115 5.577736 12.911366 17 C 5.184796 4.482952 4.553412 6.620053 13.697031 18 C 5.900347 4.717793 5.056473 6.861016 13.665602 19 C 5.866120 4.240664 4.605395 6.137524 12.895296 20 C 5.215634 3.514260 3.595240 5.044301 12.108640 21 C 5.781669 4.612975 3.777322 2.381982 9.932368 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301929 10.508401 9.462064 3.719419 4.831975 27 C 12.620211 11.729125 10.728540 4.859947 3.508642 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182517 10.905687 10.120752 4.213867 3.512525 30 C 10.813791 9.585571 8.770740 2.828772 4.834504 31 C 14.433382 13.265031 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273052 4.199363 3.669168 5.785432 13.146949 35 H 6.747836 5.627423 6.073651 7.770593 14.310374 36 H 6.292397 4.772206 4.192588 2.556567 9.723058 37 H 9.198248 8.888476 7.676604 3.343991 7.714997 38 H 11.147132 10.566958 9.435004 4.079186 5.631210 39 H 13.417768 12.633829 11.585523 5.824472 3.488062 40 H 12.681053 11.251181 10.572441 4.851354 3.494584 41 H 10.218692 8.839059 8.129401 2.461586 5.654824 42 H 4.204201 2.490410 2.050041 4.793421 11.998970 43 H 3.981911 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348235 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975854 4.737649 3.845886 2.404916 18 C 5.262223 5.745080 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621119 23 C 8.841169 7.195532 5.650441 4.743410 5.855086 24 C 9.039274 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509356 10.012571 8.131286 7.303399 8.254857 27 C 12.774096 11.334875 9.365843 8.561147 9.447977 28 C 13.040302 11.776569 9.626636 8.842444 9.595781 29 C 12.078871 10.971216 8.707082 7.933530 8.578063 30 C 10.736695 9.601392 7.367131 6.560579 7.248412 31 C 14.413015 13.184205 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067666 6.713541 6.204265 5.459752 3.890423 36 H 5.968349 5.267083 2.909330 2.193814 2.672326 37 H 9.666935 7.913520 6.563193 5.689704 6.816542 38 H 11.481285 9.846272 8.173430 7.352794 8.398449 39 H 13.641700 12.119757 10.246308 9.451097 10.383326 40 H 12.469283 11.511963 9.159493 8.424864 8.945173 41 H 10.031180 9.057579 6.731259 5.943815 6.505301 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764068 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990837 4.258808 2.993474 22 C 4.496929 5.669807 6.089220 5.470136 4.288867 23 C 6.443188 7.632937 8.229559 7.774557 6.664530 24 C 6.548690 7.633809 7.999289 7.380097 6.304283 25 C 7.851818 8.847346 9.090758 8.413260 7.412850 26 C 8.979900 10.010930 10.346696 9.736208 8.728453 27 C 10.203101 11.171026 11.414684 10.762289 9.809440 28 C 10.436159 11.302924 11.375514 10.633686 9.759845 29 C 9.488978 10.292185 10.250909 9.440882 8.607175 30 C 8.163726 9.024856 9.053239 8.259843 7.358776 31 C 11.795117 12.613642 12.624017 11.864160 11.041691 32 H 5.005561 5.248925 5.513554 5.407298 5.112089 33 H 4.298770 5.443531 6.359316 6.229809 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898282 2.685515 37 H 7.298822 8.492480 9.167836 8.784354 7.692202 38 H 9.029279 10.128566 10.602679 10.077391 9.028755 39 H 11.088515 12.080349 12.383960 11.772522 10.809198 40 H 9.900607 10.605998 10.423796 9.553117 8.808433 41 H 7.490980 8.284594 8.200100 7.335862 6.471758 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736675 3.022747 2.510186 1.401663 27 C 7.229223 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228426 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644908 7.241356 8.686907 34 H 3.877925 4.602573 6.254225 6.589411 7.958678 35 H 6.017404 7.071569 9.156895 8.892206 9.919481 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219153 4.854650 2.718948 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186248 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907151 6.125396 5.930432 7.121788 43 H 2.774476 3.498905 5.240924 5.406960 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762914 13.980269 12.975092 11.647434 33 H 9.542529 10.893598 11.451542 10.755936 9.386306 34 H 8.972982 10.252524 10.626293 9.791797 8.445586 35 H 11.171562 12.191691 12.097092 10.955533 9.814592 36 H 6.257557 7.326546 7.312980 6.216654 4.919295 37 H 2.892374 4.226071 5.273719 5.306897 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324862 9.473229 9.583812 8.563340 7.278407 43 H 7.728788 8.978041 9.337702 8.526202 7.202053 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012836 5.207629 3.827116 0.000000 35 H 13.300733 6.174462 7.348739 4.269267 0.000000 36 H 8.629067 6.802466 5.446031 4.514025 5.833237 37 H 6.606350 10.720661 7.257671 7.001215 10.079050 38 H 4.580096 12.516866 9.272431 8.892847 11.458198 39 H 2.671814 14.649750 11.612893 11.070309 13.162558 40 H 2.675402 13.315042 11.383884 10.304213 11.068627 41 H 4.599145 10.896243 8.953757 7.886463 8.948031 42 H 10.905728 4.580045 3.836975 4.518339 6.150423 43 H 10.711544 5.130924 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615606 2.223463 0.000000 39 H 8.329295 4.671249 2.453895 0.000000 40 H 6.537291 6.331609 4.959600 4.303347 0.000000 41 H 4.105425 4.795784 4.299968 4.959029 2.482000 42 H 2.687250 7.101650 8.496522 10.406146 8.900088 43 H 3.322580 6.073736 7.688794 9.800081 9.057589 41 42 43 41 H 0.000000 42 H 6.537941 0.000000 43 H 6.687901 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350846996 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2931 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 945 573. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000029 -0.000000060 2 9 -0.000000753 -0.000000160 0.000000383 3 9 -0.000000579 0.000000139 -0.000000059 4 8 -0.000000068 0.000000097 -0.000000112 5 1 -0.000000083 -0.000000009 0.000000024 6 7 -0.000000596 0.000000436 -0.000000467 7 7 -0.000000699 0.000000386 -0.000000393 8 7 -0.000000457 0.000000361 -0.000000377 9 7 0.000000245 -0.000000052 0.000000060 10 7 0.000001132 -0.000000424 0.000000351 11 6 -0.000000774 0.000000445 -0.000000437 12 6 -0.000000397 0.000000383 -0.000000426 13 6 -0.000000300 0.000000288 -0.000000339 14 6 -0.000000210 0.000000112 -0.000000143 15 6 -0.000000473 0.000000019 0.000000027 16 6 -0.000000537 -0.000000035 0.000000108 17 6 -0.000000711 -0.000000078 0.000000260 18 6 -0.000000861 -0.000000094 0.000000322 19 6 -0.000000867 -0.000000135 0.000000141 20 6 -0.000000654 0.000000089 0.000000036 21 6 -0.000000080 0.000000054 -0.000000080 22 6 0.000000144 -0.000000021 0.000000019 23 6 0.000000584 -0.000000090 0.000000038 24 6 0.000000493 -0.000000114 0.000000061 25 6 0.000000637 -0.000000183 0.000000120 26 6 0.000000891 -0.000000218 0.000000120 27 6 0.000001024 -0.000000333 0.000000180 28 6 0.000000898 -0.000000317 0.000000221 29 6 0.000000644 -0.000000234 0.000000195 30 6 0.000000516 -0.000000213 0.000000160 31 6 0.000000997 -0.000000334 0.000000400 32 1 -0.000000965 0.000000477 -0.000000456 33 1 -0.000000214 0.000000354 -0.000000424 34 1 -0.000000395 -0.000000038 0.000000120 35 1 -0.000001018 -0.000000194 0.000000418 36 1 -0.000000195 0.000000078 -0.000000033 37 1 0.000000775 -0.000000128 0.000000031 38 1 0.000000989 -0.000000200 0.000000096 39 1 0.000001210 -0.000000316 0.000000216 40 1 0.000000537 -0.000000267 0.000000284 41 1 0.000000314 -0.000000168 0.000000168 42 1 -0.000000393 0.000000328 -0.000000341 43 1 -0.000000126 0.000000339 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001210 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000014 Search for a local minimum. Step number 98 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 98 Trust test= 0.00D+00 RLast= 1.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00351 0.00459 0.00481 0.00875 Eigenvalues --- 0.01235 0.01513 0.01534 0.01707 0.01788 Eigenvalues --- 0.01822 0.01876 0.01962 0.02022 0.02060 Eigenvalues --- 0.02064 0.02080 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02179 0.02201 0.02208 0.02281 Eigenvalues --- 0.02294 0.02344 0.02433 0.02485 0.02506 Eigenvalues --- 0.02564 0.03777 0.04652 0.04926 0.05168 Eigenvalues --- 0.05510 0.06147 0.06403 0.07265 0.07399 Eigenvalues --- 0.07831 0.08213 0.09480 0.12602 0.12849 Eigenvalues --- 0.15451 0.15580 0.15822 0.15908 0.15974 Eigenvalues --- 0.15993 0.16004 0.16007 0.16025 0.16118 Eigenvalues --- 0.16222 0.16597 0.19074 0.20609 0.22039 Eigenvalues --- 0.22652 0.22929 0.23171 0.23292 0.23672 Eigenvalues --- 0.23878 0.24387 0.24614 0.24797 0.24906 Eigenvalues --- 0.25068 0.25169 0.25543 0.25831 0.26072 Eigenvalues --- 0.27126 0.28439 0.31857 0.33431 0.34075 Eigenvalues --- 0.34387 0.34639 0.34966 0.35214 0.35320 Eigenvalues --- 0.35359 0.35386 0.35457 0.35548 0.35694 Eigenvalues --- 0.35874 0.35937 0.36372 0.36579 0.39571 Eigenvalues --- 0.40234 0.40666 0.41152 0.41750 0.42392 Eigenvalues --- 0.43136 0.43711 0.44597 0.45358 0.45610 Eigenvalues --- 0.46199 0.46476 0.46668 0.46912 0.48983 Eigenvalues --- 0.49380 0.50587 0.51554 0.52120 0.52169 Eigenvalues --- 0.53153 0.53909 0.54556 0.55966 0.56625 Eigenvalues --- 0.59924 0.65821 1.26333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.08963506D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.41411157D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00008 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10804 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94749 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06307 -0.00000 0.00000 -0.00001 -0.00001 -3.06308 D80 0.07791 -0.00000 0.00000 -0.00001 -0.00001 0.07791 D81 0.09100 -0.00000 0.00000 -0.00001 -0.00001 0.09100 D82 -3.05119 -0.00000 0.00000 -0.00001 -0.00001 -3.05120 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.463676D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184805 5.343186 7.723525 2 9 0 -0.332776 7.422829 1.451168 3 9 0 2.956450 10.172031 4.812074 4 8 0 2.719899 5.928275 5.038334 5 1 0 1.770033 5.751496 5.008543 6 7 0 5.165567 6.084205 1.616187 7 7 0 4.921299 8.146247 2.518976 8 7 0 4.750162 7.190531 3.460047 9 7 0 1.883258 7.714275 8.752760 10 7 0 -0.100703 9.169689 15.948711 11 6 0 5.167456 7.431757 1.436021 12 6 0 4.895175 5.971182 2.902123 13 6 0 4.418462 7.541086 4.817351 14 6 0 2.919770 7.320821 5.137693 15 6 0 2.017158 8.107173 4.122115 16 6 0 1.204390 7.406612 3.225047 17 6 0 0.443661 8.112369 2.303407 18 6 0 0.410583 9.510691 2.296938 19 6 0 1.250619 10.169607 3.163458 20 6 0 2.056175 9.500034 4.038300 21 6 0 2.568447 7.838159 6.474821 22 6 0 2.205177 7.114602 7.599464 23 6 0 1.744227 5.491289 9.353242 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086575 6.428556 12.150745 27 6 0 0.735321 6.902410 13.404878 28 6 0 0.556609 8.278249 13.604547 29 6 0 0.734911 9.169367 12.537028 30 6 0 1.085706 8.685216 11.287151 31 6 0 0.194128 8.770670 14.897385 32 1 0 5.361688 7.901456 0.481393 33 1 0 4.795019 5.055303 3.466188 34 1 0 1.195822 6.324219 3.179037 35 1 0 -0.316392 10.018546 1.665168 36 1 0 2.580950 8.914992 6.606243 37 1 0 1.577287 4.609405 9.956271 38 1 0 1.227710 5.360875 12.019490 39 1 0 0.600353 6.214919 14.232776 40 1 0 0.596817 10.233728 12.693960 41 1 0 1.225657 9.366192 10.455152 42 1 0 4.677845 8.588593 4.957665 43 1 0 5.001613 6.923055 5.505282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836200 5.661353 5.639522 4.209120 4.811280 7 N 6.514053 5.410069 3.636307 4.014066 4.675816 8 N 5.307635 5.470450 3.732924 2.864655 3.653742 9 N 2.602368 7.636032 4.766688 4.205559 4.229006 10 N 9.355178 14.604250 11.592047 11.725992 11.613397 11 C 7.265745 5.500260 4.878051 4.607348 5.208519 12 C 5.566543 5.616406 5.005367 3.049109 3.775152 13 C 4.273855 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498043 17 C 6.330691 1.343365 4.104842 4.175088 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830368 19 C 6.705315 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816070 2.891753 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959778 23 C 1.694703 8.395686 6.633327 4.445370 4.352560 24 C 2.561587 8.533873 6.094022 4.903810 4.849484 25 C 3.994698 9.757133 7.091415 6.362677 6.285009 26 C 4.688753 10.839007 8.447848 7.314671 7.206704 27 C 6.067121 12.012612 9.458336 8.653702 8.537780 28 C 6.771413 12.215866 9.308772 9.142331 9.041470 29 C 6.317568 11.273271 8.100338 8.406858 8.332552 30 C 5.007655 10.017598 6.901951 7.022750 6.963903 31 C 8.196018 13.523870 10.550248 10.566912 10.458877 32 H 8.311788 5.796245 5.449356 5.624785 6.165825 33 H 5.002102 5.996646 5.601130 2.745878 3.466134 34 H 4.753197 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159719 7.701147 5.218341 5.081489 38 H 4.401324 10.880082 8.836437 7.161362 7.042733 39 H 6.755793 12.872422 10.486160 9.439936 9.309640 40 H 7.151527 11.626077 8.227746 9.036206 8.973990 41 H 4.956443 9.342221 5.957294 6.587408 6.559568 42 H 4.939423 6.225821 2.343432 3.304142 4.062891 43 H 3.918035 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376277 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475278 3.854998 3.560115 5.577735 12.911365 17 C 5.184797 4.482952 4.553412 6.620051 13.697029 18 C 5.900348 4.717793 5.056473 6.861015 13.665600 19 C 5.866120 4.240664 4.605395 6.137523 12.895294 20 C 5.215634 3.514259 3.595240 5.044301 12.108639 21 C 5.781670 4.612975 3.777322 2.381983 9.932368 22 C 6.754645 5.852603 4.859782 1.339154 8.902269 23 C 8.480514 7.990605 6.830286 2.306854 7.773970 24 C 8.884564 8.037239 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390933 26 C 11.301931 10.508404 9.462066 3.719419 4.831976 27 C 12.620213 11.729127 10.728543 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182516 10.905686 10.120752 4.213867 3.512525 30 C 10.813790 9.585570 8.770740 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595175 14.025322 34 H 4.273053 4.199363 3.669169 5.785431 13.146948 35 H 6.747837 5.627424 6.073651 7.770592 14.310371 36 H 6.292397 4.772206 4.192588 2.556567 9.723058 37 H 9.198249 8.888477 7.676605 3.343991 7.714997 38 H 11.147136 10.566961 9.435008 4.079186 5.631210 39 H 13.417771 12.633832 11.585526 5.824473 3.488062 40 H 12.681052 11.251179 10.572440 4.851354 3.494584 41 H 10.218690 8.839057 8.129399 2.461586 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998970 43 H 3.981911 3.228107 2.077921 4.571245 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975854 4.737650 3.845886 2.404916 18 C 5.262223 5.745080 5.127858 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845708 5.532496 3.580596 2.571670 3.621119 23 C 8.841170 7.195533 5.650442 4.743410 5.855085 24 C 9.039275 7.619401 5.695115 4.798117 5.768091 25 C 10.400925 9.043799 7.012344 6.164793 7.039772 26 C 11.509357 10.012573 8.131289 7.303399 8.254855 27 C 12.774098 11.334877 9.365845 8.561147 9.447976 28 C 13.040303 11.776570 9.626637 8.842445 9.595780 29 C 12.078870 10.971216 8.707081 7.933530 8.578063 30 C 10.736694 9.601392 7.367130 6.560579 7.248412 31 C 14.413015 13.184206 10.998362 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178596 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067666 6.713542 6.204265 5.459752 3.890423 36 H 5.968349 5.267083 2.909330 2.193814 2.672326 37 H 9.666935 7.913521 6.563194 5.689704 6.816541 38 H 11.481288 9.846276 8.173434 7.352795 8.398447 39 H 13.641703 12.119760 10.246311 9.451098 10.383324 40 H 12.469282 11.511962 9.159490 8.424863 8.945174 41 H 10.031178 9.057577 6.731256 5.943814 6.505302 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993474 22 C 4.496929 5.669806 6.089220 5.470136 4.288866 23 C 6.443187 7.632935 8.229558 7.774556 6.664529 24 C 6.548688 7.633807 7.999287 7.380095 6.304282 25 C 7.851817 8.847344 9.090756 8.413258 7.412849 26 C 8.979897 10.010926 10.346692 9.736205 8.728451 27 C 10.203098 11.171022 11.414680 10.762286 9.809439 28 C 10.436158 11.302922 11.375512 10.633684 9.759844 29 C 9.488978 10.292185 10.250909 9.440882 8.607175 30 C 8.163726 9.024856 9.053239 8.259842 7.358775 31 C 11.795116 12.613640 12.624015 11.864158 11.041690 32 H 5.005560 5.248924 5.513555 5.407297 5.112089 33 H 4.298770 5.443531 6.359317 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298821 8.492478 9.167834 8.784353 7.692201 38 H 9.029275 10.128560 10.602674 10.077387 9.028753 39 H 11.088511 12.080344 12.383955 11.772518 10.809196 40 H 9.900608 10.605999 10.423797 9.553117 8.808433 41 H 7.490982 8.284596 8.200102 7.335864 6.471759 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471810 5.546466 4.968246 3.758878 2.422719 30 C 5.106324 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826214 9.879505 10.032860 11.374716 33 H 4.664095 5.294522 6.644909 7.241357 8.686909 34 H 3.877925 4.602573 6.254224 6.589410 7.958677 35 H 6.017404 7.071568 9.156893 8.892204 9.919478 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219154 4.854651 2.718948 2.747663 2.166344 39 H 8.166650 6.883728 5.063787 4.656661 3.406818 40 H 6.950092 6.186248 5.913348 4.627141 3.406991 41 H 4.470012 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121789 43 H 2.774476 3.498906 5.240926 5.406962 6.719449 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514783 13.762915 13.980270 12.975091 11.647433 33 H 9.542532 10.893600 11.451543 10.755935 9.386306 34 H 8.972979 10.252521 10.626292 9.791797 8.445587 35 H 11.171557 12.191686 12.097089 10.955532 9.814592 36 H 6.257558 7.326546 7.312979 6.216653 4.919294 37 H 2.892374 4.226071 5.273720 5.306897 4.315684 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324865 9.473232 9.583813 8.563339 7.278406 43 H 7.728792 8.978045 9.337704 8.526201 7.202051 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870293 4.163016 0.000000 34 H 12.012835 5.207629 3.827117 0.000000 35 H 13.300730 6.174462 7.348740 4.269267 0.000000 36 H 8.629067 6.802466 5.446031 4.514025 5.833237 37 H 6.606351 10.720662 7.257672 7.001214 10.079048 38 H 4.580096 12.516869 9.272435 8.892843 11.458191 39 H 2.671814 14.649752 11.612896 11.070305 13.162552 40 H 2.675402 13.315040 11.383883 10.304214 11.068628 41 H 4.599145 10.896241 8.953755 7.886465 8.948033 42 H 10.905728 4.580045 3.836975 4.518339 6.150423 43 H 10.711545 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615607 2.223463 0.000000 39 H 8.329295 4.671249 2.453895 0.000000 40 H 6.537289 6.331609 4.959600 4.303347 0.000000 41 H 4.105423 4.795784 4.299968 4.959029 2.482000 42 H 2.687250 7.101651 8.496527 10.406149 8.900086 43 H 3.322580 6.073737 7.688801 9.800086 9.057587 41 42 43 41 H 0.000000 42 H 6.537937 0.000000 43 H 6.687897 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350783481 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1789. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3017 2929. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1717 221. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000340 0.000000013 0.000000059 2 9 -0.000000787 -0.000000220 0.000000323 3 9 -0.000000499 0.000000214 0.000000035 4 8 -0.000000144 0.000000084 -0.000000098 5 1 -0.000000018 -0.000000004 0.000000007 6 7 -0.000000585 0.000000409 -0.000000473 7 7 -0.000000699 0.000000376 -0.000000361 8 7 -0.000000453 0.000000360 -0.000000390 9 7 0.000000279 -0.000000294 -0.000000002 10 7 0.000001147 -0.000000445 0.000000298 11 6 -0.000000774 0.000000448 -0.000000438 12 6 -0.000000416 0.000000392 -0.000000403 13 6 -0.000000267 0.000000295 -0.000000308 14 6 -0.000000277 0.000000148 0.000000031 15 6 -0.000000353 -0.000000172 0.000000137 16 6 -0.000000515 -0.000000032 0.000000111 17 6 -0.000000771 -0.000000183 0.000000257 18 6 -0.000001044 -0.000000462 0.000000105 19 6 -0.000000831 0.000000792 0.000000181 20 6 -0.000000550 -0.000000293 0.000000130 21 6 -0.000000153 -0.000000013 0.000000089 22 6 0.000000161 0.000000131 -0.000000002 23 6 0.000000616 -0.000000082 -0.000000075 24 6 0.000000520 0.000000068 -0.000000085 25 6 0.000000632 -0.000000200 0.000000144 26 6 0.000000905 -0.000000206 0.000000079 27 6 0.000001037 -0.000000373 0.000000175 28 6 0.000000910 -0.000000338 0.000000180 29 6 0.000000648 -0.000000214 0.000000144 30 6 0.000000519 -0.000000241 0.000000143 31 6 0.000000969 -0.000000297 0.000000495 32 1 -0.000000961 0.000000486 -0.000000474 33 1 -0.000000213 0.000000368 -0.000000437 34 1 -0.000000397 -0.000000032 0.000000121 35 1 -0.000001067 -0.000000118 0.000000363 36 1 -0.000000188 -0.000000031 -0.000000064 37 1 0.000000788 -0.000000066 -0.000000006 38 1 0.000000993 -0.000000161 0.000000111 39 1 0.000001221 -0.000000299 0.000000213 40 1 0.000000524 -0.000000283 0.000000289 41 1 0.000000294 -0.000000196 0.000000207 42 1 -0.000000394 0.000000303 -0.000000357 43 1 -0.000000145 0.000000368 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001221 RMS 0.000000443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000484 RMS 0.000000069 Search for a local minimum. Step number 99 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 99 Trust test= 0.00D+00 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00352 0.00455 0.00482 0.00868 Eigenvalues --- 0.01233 0.01514 0.01535 0.01710 0.01788 Eigenvalues --- 0.01821 0.01880 0.01954 0.02021 0.02058 Eigenvalues --- 0.02064 0.02080 0.02127 0.02133 0.02165 Eigenvalues --- 0.02170 0.02179 0.02201 0.02208 0.02286 Eigenvalues --- 0.02307 0.02346 0.02432 0.02485 0.02506 Eigenvalues --- 0.02564 0.03775 0.04649 0.04923 0.05174 Eigenvalues --- 0.05506 0.06144 0.06401 0.07272 0.07403 Eigenvalues --- 0.07849 0.08211 0.09478 0.12639 0.13093 Eigenvalues --- 0.15482 0.15566 0.15813 0.15903 0.15970 Eigenvalues --- 0.15993 0.16004 0.16007 0.16024 0.16118 Eigenvalues --- 0.16212 0.16669 0.19047 0.20549 0.22037 Eigenvalues --- 0.22651 0.22924 0.23204 0.23304 0.23675 Eigenvalues --- 0.23874 0.24382 0.24615 0.24807 0.24906 Eigenvalues --- 0.25068 0.25170 0.25550 0.25831 0.26076 Eigenvalues --- 0.27112 0.28434 0.31857 0.33420 0.34037 Eigenvalues --- 0.34384 0.34637 0.34964 0.35212 0.35322 Eigenvalues --- 0.35358 0.35384 0.35460 0.35550 0.35690 Eigenvalues --- 0.35882 0.35942 0.36378 0.36590 0.39596 Eigenvalues --- 0.40227 0.40657 0.41168 0.41747 0.42395 Eigenvalues --- 0.43266 0.43696 0.44597 0.45366 0.45630 Eigenvalues --- 0.46198 0.46529 0.46689 0.47030 0.48959 Eigenvalues --- 0.49482 0.50554 0.51538 0.52065 0.52159 Eigenvalues --- 0.53260 0.53934 0.54659 0.55977 0.56601 Eigenvalues --- 0.59913 0.65787 1.26319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.29217018D-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= 8.28769122D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 -0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12875 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 -0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00001 -0.00001 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89653 D6 -0.80279 -0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26633 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98403 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00001 0.00001 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00001 0.00001 -1.94748 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00001 0.00001 2.23495 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 -0.00000 -0.00000 0.10156 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09641 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97355 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06308 0.00000 0.00000 0.00006 0.00006 -3.06302 D80 0.07791 0.00000 0.00000 0.00006 0.00006 0.07796 D81 0.09100 0.00000 0.00000 0.00006 0.00006 0.09106 D82 -3.05120 0.00000 0.00000 0.00006 0.00006 -3.05114 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00001 -0.00001 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-8.516685D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184784 5.343188 7.723522 2 9 0 -0.332763 7.422857 1.451149 3 9 0 2.956461 10.172030 4.812080 4 8 0 2.719878 5.928276 5.038332 5 1 0 1.770011 5.751504 5.008534 6 7 0 5.165561 6.084189 1.616195 7 7 0 4.921309 8.146233 2.518985 8 7 0 4.750158 7.190517 3.460054 9 7 0 1.883252 7.714277 8.752760 10 7 0 -0.100693 9.169681 15.948718 11 6 0 5.167465 7.431741 1.436030 12 6 0 4.895162 5.971167 2.902130 13 6 0 4.418455 7.541074 4.817357 14 6 0 2.919759 7.320820 5.137692 15 6 0 2.017159 8.107180 4.122111 16 6 0 1.204391 7.406627 3.225037 17 6 0 0.443673 8.112390 2.303393 18 6 0 0.410604 9.510712 2.296926 19 6 0 1.250640 10.169623 3.163453 20 6 0 2.056186 9.500041 4.038299 21 6 0 2.568437 7.838159 6.474820 22 6 0 2.205165 7.114603 7.599462 23 6 0 1.744213 5.491291 9.353239 24 6 0 1.633759 6.831455 9.734282 25 6 0 1.264325 7.310651 11.076050 26 6 0 1.086642 6.428561 12.150760 27 6 0 0.735391 6.902413 13.404896 28 6 0 0.556614 8.278245 13.604551 29 6 0 0.734851 9.169359 12.537018 30 6 0 1.085644 8.685210 11.287139 31 6 0 0.194136 8.770664 14.897391 32 1 0 5.361706 7.901438 0.481403 33 1 0 4.794994 5.055288 3.466193 34 1 0 1.195816 6.324233 3.179025 35 1 0 -0.316362 10.018573 1.665151 36 1 0 2.580946 8.914993 6.606243 37 1 0 1.577265 4.609408 9.956267 38 1 0 1.227832 5.360886 12.019516 39 1 0 0.600475 6.214925 14.232804 40 1 0 0.596707 10.233716 12.693940 41 1 0 1.225545 9.366183 10.455129 42 1 0 4.677845 8.588579 4.957672 43 1 0 5.001599 6.923039 5.505290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071473 0.000000 3 F 5.691195 5.447275 0.000000 4 O 2.799803 4.941688 4.256361 0.000000 5 H 2.776673 4.457586 4.581191 0.966635 0.000000 6 N 6.836194 5.661346 5.639526 4.209121 4.811279 7 N 6.514049 5.410067 3.636313 4.014068 4.675817 8 N 5.307629 5.470446 3.732928 2.864655 3.653741 9 N 2.602368 7.636045 4.766685 4.205558 4.229010 10 N 9.355176 14.604272 11.592049 11.725991 11.613401 11 C 7.265741 5.500257 4.878057 4.607349 5.208519 12 C 5.566536 5.616400 5.005370 3.049108 3.775150 13 C 4.273849 5.824037 3.009882 2.352681 3.202087 14 C 3.337324 4.917308 2.869977 1.410321 1.949707 15 C 4.542897 3.622771 2.371065 2.465948 2.529039 16 C 5.045326 2.347293 3.638119 2.787519 2.498043 17 C 6.330698 1.343365 4.104842 4.175088 3.827629 18 C 7.068516 2.372146 3.639330 5.067732 4.830368 19 C 6.705321 3.603315 2.372299 4.864448 4.815998 20 C 5.556693 4.088412 1.364112 3.768031 3.882625 21 C 2.816262 5.816073 2.891750 2.394595 2.672378 22 C 1.775872 6.658668 4.204973 2.869092 2.959781 23 C 1.694702 8.395701 6.633324 4.445368 4.352566 24 C 2.561587 8.533889 6.094018 4.903808 4.849490 25 C 3.994697 9.757151 7.091412 6.362675 6.285014 26 C 4.688752 10.839051 8.447841 7.314669 7.206718 27 C 6.067119 12.012655 9.458331 8.653700 8.537793 28 C 6.771411 12.215886 9.308772 9.142329 9.041474 29 C 6.317566 11.273267 8.100343 8.406857 8.332548 30 C 5.007654 10.017590 6.901955 7.022749 6.963897 31 C 8.196016 13.523891 10.550249 10.566910 10.458881 32 H 8.311784 5.796243 5.449363 5.624786 6.165825 33 H 5.002092 5.996638 5.601131 2.745876 3.466129 34 H 4.753205 2.555207 4.535667 2.436508 2.001206 35 H 8.051013 2.604575 4.542915 6.109635 5.808532 36 H 3.763383 6.106649 2.222650 3.376111 3.635649 37 H 2.427481 9.159734 7.701143 5.218339 5.081495 38 H 4.401322 10.880145 8.836424 7.161359 7.042755 39 H 6.755792 12.872480 10.486152 9.439934 9.309658 40 H 7.151525 11.626057 8.227755 9.036205 8.973980 41 H 4.956442 9.342189 5.957303 6.587407 6.559554 42 H 4.939418 6.225818 2.343434 3.304142 4.062890 43 H 3.918026 6.718727 3.901164 2.532558 3.473099 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022550 6.948117 6.042037 0.000000 10 N 15.578027 14.374481 13.543064 7.605002 0.000000 11 C 1.359544 1.320561 2.080627 8.024987 15.536796 12 C 1.318908 2.208709 1.348747 6.807342 14.331871 13 C 3.595569 2.429320 1.440551 4.684512 12.123624 14 C 4.355896 3.397814 2.486324 3.781253 11.376278 15 C 4.503837 3.317473 2.957681 4.649216 12.061627 16 C 4.475274 3.854998 3.560112 5.577744 12.911378 17 C 5.184793 4.482952 4.553409 6.620062 13.697047 18 C 5.900345 4.717793 5.056471 6.861025 13.665620 19 C 5.866122 4.240667 4.605396 6.137530 12.895309 20 C 5.215635 3.514263 3.595241 5.044304 12.108648 21 C 5.781669 4.612976 3.777322 2.381982 9.932369 22 C 6.754642 5.852602 4.859779 1.339154 8.902270 23 C 8.480507 7.990600 6.830278 2.306854 7.773968 24 C 8.884558 8.037235 7.014756 1.343506 6.862568 25 C 10.305955 9.343185 8.376685 2.437962 5.390933 26 C 11.301913 10.508386 9.462045 3.719417 4.831976 27 C 12.620197 11.729112 10.728524 4.859946 3.508643 28 C 13.029849 11.914604 11.030856 5.061414 2.592649 29 C 12.182522 10.905696 10.120760 4.213869 3.512525 30 C 10.813797 9.585581 8.770749 2.828775 4.834504 31 C 14.433378 13.265031 12.412368 6.459532 1.162509 32 H 2.151423 2.098955 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595169 14.025313 34 H 4.273047 4.199361 3.669165 5.785440 13.146961 35 H 6.747833 5.627423 6.073649 7.770604 14.310396 36 H 6.292397 4.772208 4.192589 2.556566 9.723061 37 H 9.198242 8.888472 7.676598 3.343990 7.714992 38 H 11.147106 10.566931 9.434973 4.079181 5.631210 39 H 13.417747 12.633809 11.585499 5.824471 3.488062 40 H 12.681066 11.251200 10.572458 4.851357 3.494584 41 H 10.218707 8.839081 8.129422 2.461592 5.654825 42 H 4.204201 2.490410 2.050041 4.793417 11.998967 43 H 3.981911 3.228106 2.077921 4.571237 11.838327 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332065 3.274373 1.548294 0.000000 15 C 4.194720 3.786002 2.563214 1.569858 0.000000 16 C 4.348233 3.973235 3.589396 2.570623 1.398610 17 C 4.850755 4.975849 4.737648 3.845886 2.404916 18 C 5.262223 5.745077 5.127856 4.377378 2.807529 19 C 5.081486 5.565776 4.436182 3.846980 2.400051 20 C 4.552991 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654398 2.501601 1.476136 2.431361 22 C 6.845706 5.532491 3.580592 2.571669 3.621122 23 C 8.841165 7.195524 5.650434 4.743408 5.855089 24 C 9.039270 7.619393 5.695107 4.798116 5.768096 25 C 10.400920 9.043792 7.012337 6.164792 7.039778 26 C 11.509341 10.012552 8.131265 7.303395 8.254867 27 C 12.774083 11.334858 9.365825 8.561144 9.447988 28 C 13.040300 11.776563 9.626631 8.842444 9.595787 29 C 12.078879 10.971221 8.707090 7.933533 8.578064 30 C 10.736703 9.601398 7.367141 6.560582 7.248411 31 C 14.413014 13.184200 10.998357 10.236347 10.948529 32 H 1.081507 3.131059 4.451974 5.289730 4.948038 33 H 3.147669 1.080293 2.854217 3.382758 4.178593 34 H 4.476449 3.726457 3.814476 2.793124 2.177823 35 H 6.067665 6.713538 6.204264 5.459752 3.890424 36 H 5.968351 5.267083 2.909331 2.193814 2.672326 37 H 9.666930 7.913512 6.563187 5.689702 6.816545 38 H 11.481259 9.846242 8.173395 7.352786 8.398462 39 H 13.641681 12.119733 10.246282 9.451092 10.383339 40 H 12.469300 11.511976 9.159511 8.424869 8.945171 41 H 10.031199 9.057595 6.731284 5.943821 6.505295 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773776 1.093287 2.151142 3.496034 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764069 2.371308 1.375024 0.000000 20 C 2.401943 2.745117 2.395919 1.364770 0.000000 21 C 3.550765 4.689416 4.990839 4.258810 2.993474 22 C 4.496935 5.669813 6.089226 5.470140 4.288868 23 C 6.443196 7.632947 8.229569 7.774564 6.664532 24 C 6.548699 7.633820 7.999299 7.380104 6.304286 25 C 7.851828 8.847359 9.090771 8.413269 7.412855 26 C 8.979923 10.010960 10.346726 9.736228 8.728461 27 C 10.203123 11.171056 11.414714 10.762309 9.809450 28 C 10.436171 11.302939 11.375530 10.633697 9.759851 29 C 9.488977 10.292183 10.250909 9.440883 8.607177 30 C 8.163723 9.024851 9.053235 8.259841 7.358776 31 C 11.795129 12.613658 12.624034 11.864172 11.041699 32 H 5.005560 5.248924 5.513556 5.407302 5.112093 33 H 4.298764 5.443525 6.359312 6.229808 5.252066 34 H 1.083405 2.128369 3.398280 3.845811 3.400638 35 H 3.401206 2.149079 1.088826 2.173297 3.395539 36 H 3.950016 4.870998 4.861633 3.898283 2.685515 37 H 7.298830 8.492490 9.167845 8.784360 7.692204 38 H 9.029311 10.128609 10.602720 10.077416 9.028765 39 H 11.088544 12.080389 12.384000 11.772548 10.809210 40 H 9.900598 10.605984 10.423784 9.553111 8.808433 41 H 7.490964 8.284571 8.200079 7.335849 6.471754 42 H 4.057575 5.019977 5.112655 4.179074 2.923886 43 H 4.455580 5.695734 6.169837 5.485818 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385756 0.000000 23 C 3.804265 2.433794 0.000000 24 C 3.537114 2.228034 1.397653 0.000000 25 C 4.811475 3.606976 2.551165 1.471887 0.000000 26 C 6.033157 4.736672 3.022747 2.510185 1.401662 27 C 7.229221 5.992355 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220264 4.269945 2.798287 29 C 6.471814 5.546467 4.968244 3.758878 2.422719 30 C 5.106329 4.161622 3.791412 2.479557 1.402105 31 C 8.800374 7.748971 6.625304 5.700065 4.228427 32 H 6.612669 7.826214 9.879500 10.032857 11.374713 33 H 4.664093 5.294517 6.644898 7.241348 8.686899 34 H 3.877928 4.602579 6.254234 6.589421 7.958688 35 H 6.017407 7.071576 9.156907 8.892220 9.919498 36 H 1.084896 2.090239 4.468539 3.875942 4.928142 37 H 4.850539 3.496397 1.081311 2.233822 2.940844 38 H 6.219145 4.854645 2.718950 2.747662 2.166344 39 H 8.166645 6.883726 5.063787 4.656660 3.406818 40 H 6.950099 6.186251 5.913345 4.627141 3.406991 41 H 4.470020 3.766179 4.061769 2.666666 2.147617 42 H 2.704528 3.907148 6.125390 5.930426 7.121782 43 H 2.774474 3.498899 5.240913 5.406950 6.719436 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427398 1.401957 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430141 2.454118 3.719679 32 H 12.514769 13.762903 13.980269 12.975101 11.647443 33 H 9.542508 10.893579 11.451534 10.755938 9.386310 34 H 8.973006 10.252547 10.626304 9.791795 8.445583 35 H 11.171599 12.191729 12.097112 10.955533 9.814588 36 H 6.257553 7.326543 7.312981 6.216660 4.919301 37 H 2.892374 4.226069 5.273715 5.306891 4.315678 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148699 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324839 9.473209 9.583808 8.563352 7.278421 43 H 7.728756 8.978013 9.337693 8.526212 7.202064 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870284 4.163016 0.000000 34 H 12.012847 5.207627 3.827109 0.000000 35 H 13.300754 6.174461 7.348735 4.269267 0.000000 36 H 8.629069 6.802468 5.446030 4.514027 5.833238 37 H 6.606346 10.720658 7.257662 7.001224 10.079062 38 H 4.580097 12.516843 9.272398 8.892882 11.458249 39 H 2.671814 14.649733 11.612866 11.070340 13.162608 40 H 2.675402 13.315059 11.383894 10.304203 11.068612 41 H 4.599146 10.896261 8.953771 7.886446 8.948006 42 H 10.905725 4.580044 3.836975 4.518337 6.150421 43 H 10.711535 5.130924 2.772922 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546900 0.000000 38 H 6.615597 2.223470 0.000000 39 H 8.329290 4.671250 2.453896 0.000000 40 H 6.537300 6.331602 4.959601 4.303347 0.000000 41 H 4.105437 4.795778 4.299968 4.959029 2.482000 42 H 2.687251 7.101645 8.496484 10.406117 8.900113 43 H 3.322580 6.073726 7.688743 9.800042 9.057613 41 42 43 41 H 0.000000 42 H 6.537973 0.000000 43 H 6.687933 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156152 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350077849 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2529. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2156 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2529. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3182 3061. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000394 -0.000000063 -0.000000115 2 9 -0.000000771 -0.000000153 0.000000380 3 9 -0.000000726 0.000000039 -0.000000198 4 8 -0.000000007 0.000000085 -0.000000146 5 1 -0.000000133 -0.000000021 0.000000052 6 7 -0.000000626 0.000000474 -0.000000413 7 7 -0.000000695 0.000000430 -0.000000421 8 7 -0.000000477 0.000000365 -0.000000342 9 7 0.000000219 0.000000118 0.000000053 10 7 0.000001111 -0.000000406 0.000000403 11 6 -0.000000771 0.000000405 -0.000000432 12 6 -0.000000352 0.000000338 -0.000000500 13 6 -0.000000342 0.000000295 -0.000000389 14 6 -0.000000100 0.000000120 -0.000000199 15 6 -0.000000583 0.000000302 -0.000000075 16 6 -0.000000486 -0.000000062 0.000000215 17 6 -0.000000711 -0.000000068 0.000000219 18 6 -0.000000727 0.000000200 0.000000478 19 6 -0.000000817 -0.000000686 0.000000191 20 6 -0.000000684 0.000000273 -0.000000025 21 6 -0.000000046 0.000000151 -0.000000261 22 6 0.000000118 -0.000000112 0.000000020 23 6 0.000000566 -0.000000082 0.000000122 24 6 0.000000492 -0.000000342 0.000000222 25 6 0.000000629 -0.000000182 0.000000110 26 6 0.000000868 -0.000000210 0.000000189 27 6 0.000000994 -0.000000219 0.000000187 28 6 0.000000868 -0.000000264 0.000000310 29 6 0.000000640 -0.000000317 0.000000312 30 6 0.000000498 -0.000000163 0.000000232 31 6 0.000001087 -0.000000435 0.000000120 32 1 -0.000000973 0.000000473 -0.000000429 33 1 -0.000000211 0.000000347 -0.000000421 34 1 -0.000000392 -0.000000064 0.000000106 35 1 -0.000000998 -0.000000226 0.000000442 36 1 -0.000000190 0.000000121 -0.000000009 37 1 0.000000766 -0.000000143 0.000000046 38 1 0.000000980 -0.000000227 0.000000090 39 1 0.000001206 -0.000000318 0.000000190 40 1 0.000000552 -0.000000279 0.000000269 41 1 0.000000334 -0.000000138 0.000000136 42 1 -0.000000395 0.000000325 -0.000000329 43 1 -0.000000111 0.000000321 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001206 RMS 0.000000440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000066 Search for a local minimum. Step number 100 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 100 DE= -6.08D-10 DEPred=-8.52D-12 R= 7.14D+01 Trust test= 7.14D+01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00348 0.00455 0.00480 0.00877 Eigenvalues --- 0.01238 0.01511 0.01535 0.01707 0.01788 Eigenvalues --- 0.01823 0.01874 0.01966 0.02023 0.02059 Eigenvalues --- 0.02063 0.02074 0.02127 0.02133 0.02159 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02275 Eigenvalues --- 0.02293 0.02343 0.02434 0.02485 0.02506 Eigenvalues --- 0.02565 0.03771 0.04652 0.04926 0.05157 Eigenvalues --- 0.05509 0.06152 0.06404 0.07263 0.07393 Eigenvalues --- 0.07819 0.08211 0.09482 0.12610 0.12859 Eigenvalues --- 0.15420 0.15581 0.15813 0.15905 0.15974 Eigenvalues --- 0.15992 0.16004 0.16007 0.16029 0.16119 Eigenvalues --- 0.16221 0.16591 0.19068 0.20616 0.22037 Eigenvalues --- 0.22657 0.22927 0.23194 0.23293 0.23672 Eigenvalues --- 0.23875 0.24386 0.24614 0.24798 0.24906 Eigenvalues --- 0.25069 0.25173 0.25553 0.25830 0.26079 Eigenvalues --- 0.27147 0.28450 0.31857 0.33440 0.34072 Eigenvalues --- 0.34388 0.34642 0.34967 0.35218 0.35321 Eigenvalues --- 0.35358 0.35383 0.35457 0.35549 0.35694 Eigenvalues --- 0.35877 0.35938 0.36388 0.36563 0.39630 Eigenvalues --- 0.40293 0.40647 0.41207 0.41758 0.42395 Eigenvalues --- 0.43169 0.43711 0.44583 0.45355 0.45589 Eigenvalues --- 0.46195 0.46481 0.46657 0.46931 0.48975 Eigenvalues --- 0.49425 0.50560 0.51527 0.52140 0.52176 Eigenvalues --- 0.53213 0.53871 0.54603 0.55896 0.56586 Eigenvalues --- 0.59923 0.65808 1.26313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-3.36781705D-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= 8.60496428D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12875 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89653 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26633 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32773 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D41 1.98403 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00001 -0.00001 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00001 -0.00001 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23495 -0.00000 0.00000 -0.00001 -0.00001 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89376 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10156 -0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09641 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97355 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00001 -0.00001 0.00676 D79 -3.06302 -0.00000 0.00000 -0.00008 -0.00008 -3.06310 D80 0.07796 -0.00000 0.00000 -0.00008 -0.00008 0.07789 D81 0.09106 -0.00000 0.00000 -0.00008 -0.00008 0.09098 D82 -3.05114 -0.00000 0.00000 -0.00008 -0.00008 -3.05122 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13939 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00001 0.00001 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.428936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184809 5.343186 7.723527 2 9 0 -0.332775 7.422817 1.451168 3 9 0 2.956441 10.172032 4.812073 4 8 0 2.719903 5.928275 5.038335 5 1 0 1.770038 5.751493 5.008543 6 7 0 5.165568 6.084211 1.616187 7 7 0 4.921298 8.146253 2.518976 8 7 0 4.750163 7.190536 3.460047 9 7 0 1.883258 7.714275 8.752761 10 7 0 -0.100701 9.169690 15.948712 11 6 0 5.167456 7.431763 1.436021 12 6 0 4.895177 5.971187 2.902123 13 6 0 4.418461 7.541091 4.817351 14 6 0 2.919770 7.320822 5.137693 15 6 0 2.017156 8.107171 4.122115 16 6 0 1.204390 7.406607 3.225047 17 6 0 0.443660 8.112361 2.303406 18 6 0 0.410577 9.510682 2.296936 19 6 0 1.250611 10.169602 3.163456 20 6 0 2.056169 9.500031 4.038299 21 6 0 2.568446 7.838159 6.474821 22 6 0 2.205179 7.114602 7.599465 23 6 0 1.744231 5.491289 9.353242 24 6 0 1.633766 6.831452 9.734283 25 6 0 1.264326 7.310650 11.076049 26 6 0 1.086553 6.428554 12.150740 27 6 0 0.735300 6.902409 13.404874 28 6 0 0.556610 8.278249 13.604548 29 6 0 0.734934 9.169369 12.537034 30 6 0 1.085729 8.685218 11.287156 31 6 0 0.194129 8.770671 14.897386 32 1 0 5.361686 7.901462 0.481393 33 1 0 4.795022 5.055308 3.466187 34 1 0 1.195826 6.324213 3.179037 35 1 0 -0.316398 10.018535 1.665165 36 1 0 2.580947 8.914993 6.606243 37 1 0 1.577294 4.609404 9.956272 38 1 0 1.227669 5.360871 12.019481 39 1 0 0.600313 6.214916 14.232767 40 1 0 0.596857 10.233732 12.693970 41 1 0 1.225697 9.366195 10.455161 42 1 0 4.677841 8.588599 4.957664 43 1 0 5.001615 6.923062 5.505282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071462 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457585 4.581192 0.966635 0.000000 6 N 6.836200 5.661348 5.639522 4.209120 4.811279 7 N 6.514054 5.410070 3.636308 4.014067 4.675817 8 N 5.307636 5.470448 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766688 4.205559 4.229007 10 N 9.355178 14.604253 11.592046 11.725992 11.613398 11 C 7.265746 5.500259 4.878052 4.607348 5.208519 12 C 5.566544 5.616402 5.005367 3.049108 3.775151 13 C 4.273856 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529039 16 C 5.045319 2.347293 3.638119 2.787518 2.498042 17 C 6.330690 1.343365 4.104842 4.175087 3.827629 18 C 7.068508 2.372146 3.639330 5.067731 4.830367 19 C 6.705315 3.603313 2.372298 4.864446 4.815997 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891752 2.394595 2.672378 22 C 1.775872 6.658660 4.204976 2.869093 2.959778 23 C 1.694703 8.395686 6.633327 4.445370 4.352561 24 C 2.561587 8.533874 6.094021 4.903810 4.849485 25 C 3.994698 9.757134 7.091414 6.362677 6.285010 26 C 4.688753 10.838999 8.447849 7.314671 7.206701 27 C 6.067121 12.012606 9.458336 8.653702 8.537778 28 C 6.771413 12.215867 9.308771 9.142331 9.041471 29 C 6.317568 11.273281 8.100336 8.406858 8.332556 30 C 5.007655 10.017609 6.901948 7.022750 6.963907 31 C 8.196018 13.523872 10.550247 10.566912 10.458878 32 H 8.311788 5.796244 5.449356 5.624785 6.165825 33 H 5.002102 5.996641 5.601129 2.745877 3.466131 34 H 4.753197 2.555207 4.535667 2.436507 2.001204 35 H 8.051004 2.604575 4.542914 6.109634 5.808531 36 H 3.763383 6.106649 2.222653 3.376111 3.635650 37 H 2.427481 9.159719 7.701146 5.218340 5.081490 38 H 4.401324 10.880067 8.836439 7.161362 7.042727 39 H 6.755793 12.872410 10.486161 9.439936 9.309636 40 H 7.151527 11.626094 8.227742 9.036206 8.973996 41 H 4.956443 9.342240 5.957289 6.587409 6.559575 42 H 4.939424 6.225820 2.343433 3.304142 4.062891 43 H 3.918037 6.718728 3.901164 2.532558 3.473099 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948120 6.042041 0.000000 10 N 15.578030 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807347 14.331876 13 C 3.595569 2.429320 1.440551 4.684517 12.123628 14 C 4.355895 3.397813 2.486324 3.781253 11.376277 15 C 4.503836 3.317472 2.957681 4.649213 12.061619 16 C 4.475275 3.854999 3.560114 5.577736 12.911366 17 C 5.184793 4.482953 4.553411 6.620053 13.697030 18 C 5.900344 4.717793 5.056472 6.861016 13.665601 19 C 5.866118 4.240665 4.605394 6.137524 12.895294 20 C 5.215632 3.514260 3.595239 5.044301 12.108639 21 C 5.781669 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480515 7.990606 6.830286 2.306854 7.773971 24 C 8.884564 8.037240 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390934 26 C 11.301935 10.508408 9.462071 3.719419 4.831976 27 C 12.620216 11.729130 10.728546 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182512 10.905681 10.120747 4.213866 3.512525 30 C 10.813786 9.585565 8.770735 2.828771 4.834504 31 C 14.433382 13.265031 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452478 33 H 2.149057 3.235289 2.135708 6.595175 14.025322 34 H 4.273049 4.199363 3.669167 5.785433 13.146950 35 H 6.747833 5.627424 6.073650 7.770593 14.310373 36 H 6.292396 4.772207 4.192588 2.556567 9.723057 37 H 9.198249 8.888478 7.676605 3.343991 7.714999 38 H 11.147143 10.566970 9.435017 4.079188 5.631210 39 H 13.417776 12.633838 11.585533 5.824473 3.488062 40 H 12.681045 11.251171 10.572432 4.851352 3.494584 41 H 10.218682 8.839048 8.129389 2.461584 5.654824 42 H 4.204201 2.490410 2.050041 4.793422 11.998969 43 H 3.981911 3.228107 2.077921 4.571245 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786001 2.563214 1.569858 0.000000 16 C 4.348233 3.973237 3.589397 2.570623 1.398610 17 C 4.850755 4.975851 4.737649 3.845886 2.404916 18 C 5.262222 5.745077 5.127857 4.377378 2.807529 19 C 5.081482 5.565773 4.436182 3.846979 2.400049 20 C 4.552987 4.669433 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845708 5.532495 3.580596 2.571670 3.621119 23 C 8.841171 7.195533 5.650443 4.743410 5.855085 24 C 9.039275 7.619401 5.695115 4.798117 5.768092 25 C 10.400925 9.043799 7.012345 6.164793 7.039773 26 C 11.509361 10.012578 8.131294 7.303400 8.254853 27 C 12.774101 11.334880 9.365850 8.561148 9.447974 28 C 13.040302 11.776569 9.626636 8.842444 9.595780 29 C 12.078866 10.971211 8.707075 7.933528 8.578066 30 C 10.736690 9.601387 7.367124 6.560578 7.248415 31 C 14.413015 13.184206 10.998361 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382758 4.178594 34 H 4.476451 3.726459 3.814477 2.793124 2.177823 35 H 6.067665 6.713539 6.204265 5.459752 3.890423 36 H 5.968349 5.267082 2.909330 2.193814 2.672327 37 H 9.666936 7.913521 6.563195 5.689704 6.816541 38 H 11.481296 9.846284 8.173445 7.352797 8.398443 39 H 13.641708 12.119766 10.246319 9.451099 10.383321 40 H 12.469275 11.511955 9.159481 8.424861 8.945178 41 H 10.031171 9.057569 6.731245 5.943812 6.505308 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773776 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764068 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496929 5.669807 6.089220 5.470136 4.288867 23 C 6.443186 7.632935 8.229557 7.774556 6.664529 24 C 6.548689 7.633808 7.999287 7.380096 6.304283 25 C 7.851818 8.847344 9.090757 8.413258 7.412849 26 C 8.979893 10.010920 10.346686 9.736202 8.728450 27 C 10.203094 11.171017 11.414675 10.762282 9.809437 28 C 10.436159 11.302924 11.375513 10.633684 9.759844 29 C 9.488984 10.292193 10.250917 9.440886 8.607177 30 C 8.163733 9.024865 9.053247 8.259848 7.358778 31 C 11.795117 12.613642 12.624016 11.864158 11.041690 32 H 5.005560 5.248924 5.513554 5.407297 5.112089 33 H 4.298766 5.443527 6.359313 6.229807 5.252065 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401206 2.149079 1.088826 2.173297 3.395539 36 H 3.950016 4.870998 4.861633 3.898284 2.685517 37 H 7.298821 8.492478 9.167834 8.784353 7.692201 38 H 9.029267 10.128548 10.602663 10.077380 9.028751 39 H 11.088504 12.080335 12.383946 11.772513 10.809194 40 H 9.900618 10.606013 10.423810 9.553125 8.808436 41 H 7.490994 8.284612 8.200118 7.335874 6.471763 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485818 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033163 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422799 28 C 7.421197 6.335052 5.220267 4.269945 2.798288 29 C 6.471809 5.546465 4.968247 3.758878 2.422719 30 C 5.106323 4.161619 3.791415 2.479557 1.402105 31 C 8.800373 7.748970 6.625307 5.700066 4.228427 32 H 6.612668 7.826215 9.879506 10.032861 11.374716 33 H 4.664094 5.294522 6.644909 7.241357 8.686909 34 H 3.877925 4.602574 6.254224 6.589411 7.958678 35 H 6.017405 7.071569 9.156893 8.892205 9.919479 36 H 1.084896 2.090239 4.468540 3.875942 4.928141 37 H 4.850540 3.496397 1.081311 2.233823 2.940847 38 H 6.219156 4.854652 2.718947 2.747664 2.166344 39 H 8.166651 6.883729 5.063787 4.656661 3.406818 40 H 6.950090 6.186247 5.913349 4.627141 3.406991 41 H 4.470009 3.766173 4.061773 2.666666 2.147617 42 H 2.704528 3.907152 6.125398 5.930434 7.121789 43 H 2.774476 3.498906 5.240927 5.406963 6.719449 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416259 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514787 13.762918 13.980269 12.975088 11.647430 33 H 9.542536 10.893604 11.451543 10.755931 9.386301 34 H 8.972975 10.252518 10.626294 9.791804 8.445594 35 H 11.171550 12.191680 12.097091 10.955542 9.814602 36 H 6.257559 7.326547 7.312979 6.216651 4.919291 37 H 2.892373 4.226071 5.273721 5.306899 4.315686 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324871 9.473237 9.583812 8.563332 7.278398 43 H 7.728800 8.978052 9.337703 8.526194 7.202043 31 32 33 34 35 31 C 0.000000 32 H 15.338840 0.000000 33 H 12.870293 4.163016 0.000000 34 H 12.012836 5.207628 3.827112 0.000000 35 H 13.300732 6.174460 7.348736 4.269267 0.000000 36 H 8.629066 6.802466 5.446030 4.514027 5.833238 37 H 6.606352 10.720662 7.257672 7.001214 10.079048 38 H 4.580096 12.516876 9.272444 8.892834 11.458178 39 H 2.671814 14.649757 11.612902 11.070299 13.162541 40 H 2.675402 13.315034 11.383876 10.304225 11.068644 41 H 4.599145 10.896234 8.953747 7.886477 8.948052 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711544 5.130924 2.772921 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615610 2.223460 0.000000 39 H 8.329297 4.671249 2.453895 0.000000 40 H 6.537286 6.331612 4.959600 4.303347 0.000000 41 H 4.105418 4.795787 4.299968 4.959029 2.482000 42 H 2.687250 7.101652 8.496539 10.406158 8.900074 43 H 3.322580 6.073738 7.688817 9.800097 9.057574 41 42 43 41 H 0.000000 42 H 6.537923 0.000000 43 H 6.687882 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551797 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2351126163 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000069 -0.000040 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1924 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2600 1226. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000374 -0.000000048 -0.000000026 2 9 -0.000000728 -0.000000140 0.000000409 3 9 -0.000000496 0.000000162 -0.000000012 4 8 -0.000000200 0.000000022 -0.000000101 5 1 0.000000051 0.000000011 0.000000035 6 7 -0.000000566 0.000000410 -0.000000436 7 7 -0.000000757 0.000000386 -0.000000442 8 7 -0.000000425 0.000000349 -0.000000305 9 7 0.000000260 0.000000009 0.000000067 10 7 0.000001120 -0.000000412 0.000000397 11 6 -0.000000743 0.000000473 -0.000000451 12 6 -0.000000445 0.000000361 -0.000000505 13 6 -0.000000283 0.000000264 -0.000000300 14 6 -0.000000166 0.000000158 -0.000000213 15 6 -0.000000440 0.000000021 0.000000093 16 6 -0.000000577 -0.000000036 0.000000052 17 6 -0.000000750 -0.000000136 0.000000219 18 6 -0.000000865 -0.000000060 0.000000291 19 6 -0.000000801 -0.000000158 0.000000174 20 6 -0.000000790 0.000000100 0.000000008 21 6 -0.000000092 0.000000018 -0.000000057 22 6 0.000000143 -0.000000007 -0.000000040 23 6 0.000000587 -0.000000062 0.000000031 24 6 0.000000448 -0.000000215 0.000000067 25 6 0.000000646 -0.000000197 0.000000139 26 6 0.000000905 -0.000000244 0.000000111 27 6 0.000001040 -0.000000317 0.000000224 28 6 0.000000886 -0.000000321 0.000000265 29 6 0.000000610 -0.000000209 0.000000205 30 6 0.000000508 -0.000000188 0.000000168 31 6 0.000001025 -0.000000370 0.000000291 32 1 -0.000000966 0.000000477 -0.000000446 33 1 -0.000000217 0.000000387 -0.000000418 34 1 -0.000000396 -0.000000012 0.000000132 35 1 -0.000001029 -0.000000216 0.000000421 36 1 -0.000000183 0.000000102 -0.000000043 37 1 0.000000786 -0.000000104 0.000000016 38 1 0.000001001 -0.000000174 0.000000099 39 1 0.000001225 -0.000000303 0.000000194 40 1 0.000000533 -0.000000292 0.000000270 41 1 0.000000298 -0.000000171 0.000000162 42 1 -0.000000382 0.000000327 -0.000000339 43 1 -0.000000151 0.000000357 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001225 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000029 Search for a local minimum. Step number 101 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 101 DE= 6.04D-10 DEPred=-1.43D-11 R=-4.23D+01 Trust test=-4.23D+01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 Eigenvalues --- 0.00082 0.00354 0.00465 0.00486 0.00869 Eigenvalues --- 0.01234 0.01513 0.01535 0.01708 0.01788 Eigenvalues --- 0.01821 0.01878 0.01955 0.02021 0.02058 Eigenvalues --- 0.02064 0.02082 0.02127 0.02133 0.02165 Eigenvalues --- 0.02170 0.02180 0.02201 0.02208 0.02288 Eigenvalues --- 0.02310 0.02346 0.02434 0.02485 0.02506 Eigenvalues --- 0.02567 0.03783 0.04650 0.04924 0.05187 Eigenvalues --- 0.05510 0.06155 0.06403 0.07269 0.07399 Eigenvalues --- 0.07841 0.08210 0.09479 0.12656 0.12922 Eigenvalues --- 0.15485 0.15562 0.15802 0.15908 0.15974 Eigenvalues --- 0.15993 0.16004 0.16007 0.16028 0.16115 Eigenvalues --- 0.16234 0.16650 0.19135 0.20547 0.22036 Eigenvalues --- 0.22651 0.22922 0.23179 0.23284 0.23669 Eigenvalues --- 0.23874 0.24390 0.24622 0.24783 0.24904 Eigenvalues --- 0.25070 0.25170 0.25547 0.25832 0.26101 Eigenvalues --- 0.27127 0.28431 0.31862 0.33447 0.34021 Eigenvalues --- 0.34383 0.34659 0.34970 0.35215 0.35322 Eigenvalues --- 0.35358 0.35390 0.35455 0.35549 0.35695 Eigenvalues --- 0.35878 0.35938 0.36370 0.36606 0.39609 Eigenvalues --- 0.40306 0.40727 0.41175 0.41764 0.42397 Eigenvalues --- 0.43134 0.43755 0.44582 0.45373 0.45636 Eigenvalues --- 0.46188 0.46487 0.46663 0.46921 0.49041 Eigenvalues --- 0.49372 0.50601 0.51517 0.52132 0.52256 Eigenvalues --- 0.53191 0.53900 0.54545 0.55976 0.56608 Eigenvalues --- 0.59905 0.65731 1.26336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.41901552D-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: 0.49226 0.50774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 -0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 0.00000 2.57780 R5 1.82668 -0.00000 -0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 -0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 -0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 -0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 0.00000 2.53063 R14 2.53886 0.00000 -0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 -0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 -0.00000 0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 -0.00000 0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 -0.00000 0.00000 -0.00000 2.06601 R21 2.96660 0.00000 -0.00000 0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 -0.00000 0.00000 2.63792 R25 2.62272 -0.00000 -0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 -0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 -0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 -0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 -0.00000 0.00000 -0.00000 2.04338 R35 2.78146 0.00000 -0.00000 0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 -0.00000 0.00000 -0.00000 2.64876 R37 2.64959 0.00000 -0.00000 0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 -0.00000 0.00000 2.64881 R41 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 -0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 -0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 -0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 -0.00000 0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 -0.00000 0.00000 -0.00000 1.78691 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 -0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 -0.00000 0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 -0.00000 0.00000 -0.00000 2.01235 A10 2.15040 0.00000 -0.00000 0.00000 0.00000 2.15040 A11 2.12041 0.00000 0.00000 -0.00000 0.00000 2.12041 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 -0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 -0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 -0.00000 0.00000 1.90974 A18 1.91876 0.00000 -0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 -0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 -0.00000 0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 -0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 0.00000 2.09227 A28 2.12067 -0.00000 -0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 -0.00000 0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 -0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 -0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 0.00000 2.05071 A37 2.07689 -0.00000 -0.00000 0.00000 -0.00000 2.07689 A38 2.15320 0.00000 -0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 -0.00000 0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 -0.00000 0.00000 -0.00000 2.06682 A41 2.10769 0.00000 -0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 0.00000 2.10776 A43 2.23261 0.00000 -0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 -0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 0.00000 1.96466 A47 2.19018 -0.00000 -0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 -0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 0.00000 2.10036 A51 2.23671 -0.00000 -0.00000 0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 0.00000 2.09285 A54 2.19019 0.00000 -0.00000 0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 -0.00000 0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 0.00000 2.07758 A58 2.10690 0.00000 -0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 -0.00000 0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 0.00000 2.09349 A65 2.09330 -0.00000 -0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 -0.00000 0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 -0.00000 0.00000 -0.00000 2.09093 A68 2.09134 0.00000 -0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 0.00000 2.10092 A70 2.10674 0.00000 -0.00000 0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 -0.00000 0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 -0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 -0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 -0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 -0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 -0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 -0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 -0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 -0.00000 0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 -0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 -0.00000 0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 -0.00000 0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 -0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 -0.00000 0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 -0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 -0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 -0.00000 0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 -0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 0.00000 -0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 -0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 -0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 -0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 -0.00000 0.00000 0.00000 1.01649 D45 0.10804 0.00000 0.00000 -0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 -0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 -0.00000 0.00000 -1.94749 D48 1.20700 0.00000 0.00000 -0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 -0.00000 0.00000 2.23494 D50 -0.89376 0.00000 0.00000 -0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 -0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 -0.00000 0.00000 3.04532 D55 0.06257 0.00000 -0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 -0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 -0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 -0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 0.00000 -0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 -0.00000 0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 -0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 -0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 -0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 -0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 -0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 -0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 -0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 -0.00000 0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 -0.00000 0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 -0.00000 0.00000 0.00814 D76 3.13783 0.00000 -0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 -0.00000 0.00000 0.00676 D79 -3.06310 0.00000 0.00004 0.00000 0.00004 -3.06306 D80 0.07789 0.00000 0.00004 0.00000 0.00004 0.07793 D81 0.09098 0.00000 0.00004 0.00000 0.00004 0.09102 D82 -3.05122 0.00000 0.00004 0.00000 0.00004 -3.05118 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D90 3.13939 0.00000 -0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 -0.00000 0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 -0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 -0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 -0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 -0.00000 0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 -0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 -0.00000 0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 -0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.053807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184799 5.343186 7.723524 2 9 0 -0.332775 7.422839 1.451166 3 9 0 2.956456 10.172031 4.812075 4 8 0 2.719893 5.928275 5.038333 5 1 0 1.770027 5.751498 5.008541 6 7 0 5.165564 6.084199 1.616189 7 7 0 4.921301 8.146242 2.518977 8 7 0 4.750162 7.190526 3.460049 9 7 0 1.883257 7.714276 8.752760 10 7 0 -0.100702 9.169687 15.948712 11 6 0 5.167458 7.431751 1.436023 12 6 0 4.895171 5.971176 2.902124 13 6 0 4.418461 7.541081 4.817352 14 6 0 2.919768 7.320821 5.137692 15 6 0 2.017159 8.107176 4.122115 16 6 0 1.204389 7.406618 3.225046 17 6 0 0.443663 8.112377 2.303405 18 6 0 0.410589 9.510699 2.296937 19 6 0 1.250627 10.169612 3.163458 20 6 0 2.056180 9.500036 4.038300 21 6 0 2.568445 7.838158 6.474820 22 6 0 2.205175 7.114602 7.599463 23 6 0 1.744223 5.491289 9.353241 24 6 0 1.633763 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086597 6.428557 12.150750 27 6 0 0.735344 6.902411 13.404884 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734889 9.169365 12.537023 30 6 0 1.085684 8.685214 11.287146 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361691 7.901450 0.481395 33 1 0 4.795013 5.055298 3.466189 34 1 0 1.195819 6.324224 3.179035 35 1 0 -0.316383 10.018556 1.665166 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577280 4.609406 9.956269 38 1 0 1.227751 5.360879 12.019499 39 1 0 0.600393 6.214922 14.232785 40 1 0 0.596778 10.233724 12.693952 41 1 0 1.225619 9.366189 10.455143 42 1 0 4.677847 8.588588 4.957667 43 1 0 5.001610 6.923049 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071465 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661353 5.639523 4.209120 4.811281 7 N 6.514052 5.410069 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766688 4.205559 4.229006 10 N 9.355177 14.604253 11.592049 11.725992 11.613397 11 C 7.265744 5.500261 4.878052 4.607348 5.208519 12 C 5.566542 5.616407 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045321 2.347293 3.638119 2.787519 2.498044 17 C 6.330693 1.343365 4.104842 4.175088 3.827630 18 C 7.068510 2.372146 3.639330 5.067731 4.830369 19 C 6.705317 3.603313 2.372298 4.864447 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891753 2.394595 2.672377 22 C 1.775872 6.658661 4.204977 2.869093 2.959778 23 C 1.694703 8.395689 6.633327 4.445370 4.352561 24 C 2.561587 8.533876 6.094022 4.903810 4.849485 25 C 3.994698 9.757136 7.091415 6.362677 6.285009 26 C 4.688753 10.839018 8.447847 7.314671 7.206707 27 C 6.067120 12.012623 9.458336 8.653702 8.537783 28 C 6.771413 12.215868 9.308773 9.142331 9.041470 29 C 6.317567 11.273265 8.100341 8.406858 8.332549 30 C 5.007654 10.017591 6.901953 7.022750 6.963899 31 C 8.196017 13.523872 10.550250 10.566912 10.458877 32 H 8.311787 5.796246 5.449356 5.624784 6.165825 33 H 5.002100 5.996647 5.601130 2.745878 3.466134 34 H 4.753199 2.555207 4.535667 2.436507 2.001205 35 H 8.051007 2.604575 4.542914 6.109634 5.808533 36 H 3.763383 6.106647 2.222654 3.376111 3.635649 37 H 2.427481 9.159722 7.701147 5.218341 5.081490 38 H 4.401324 10.880101 8.836434 7.161362 7.042739 39 H 6.755793 12.872438 10.486159 9.439936 9.309645 40 H 7.151526 11.626065 8.227750 9.036206 8.973985 41 H 4.956442 9.342206 5.957298 6.587408 6.559561 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918033 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042040 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061620 16 C 4.475279 3.854998 3.560116 5.577737 12.911366 17 C 5.184797 4.482952 4.553412 6.620053 13.697031 18 C 5.900348 4.717793 5.056473 6.861017 13.665602 19 C 5.866121 4.240664 4.605395 6.137524 12.895297 20 C 5.215634 3.514260 3.595240 5.044302 12.108641 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990604 6.830284 2.306854 7.773969 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301927 10.508399 9.462061 3.719418 4.831976 27 C 12.620209 11.729123 10.728538 4.859947 3.508643 28 C 13.029853 11.914606 11.030861 5.061413 2.592649 29 C 12.182519 10.905690 10.120755 4.213867 3.512525 30 C 10.813793 9.585574 8.770744 2.828773 4.834504 31 C 14.433382 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785432 13.146949 35 H 6.747838 5.627424 6.073651 7.770594 14.310374 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147127 10.566952 9.434997 4.079185 5.631210 39 H 13.417764 12.633825 11.585518 5.824472 3.488062 40 H 12.681057 11.251186 10.572447 4.851355 3.494584 41 H 10.218696 8.839065 8.129407 2.461587 5.654825 42 H 4.204201 2.490411 2.050041 4.793422 11.998971 43 H 3.981910 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589398 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400050 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621120 23 C 8.841169 7.195531 5.650441 4.743410 5.855086 24 C 9.039274 7.619399 5.695113 4.798117 5.768092 25 C 10.400924 9.043798 7.012343 6.164793 7.039774 26 C 11.509353 10.012568 8.131282 7.303398 8.254859 27 C 12.774094 11.334872 9.365840 8.561146 9.447979 28 C 13.040303 11.776569 9.626636 8.842445 9.595781 29 C 12.078873 10.971218 8.707085 7.933531 8.578062 30 C 10.736698 9.601395 7.367135 6.560580 7.248410 31 C 14.413015 13.184205 10.998362 10.236347 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067667 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689704 6.816543 38 H 11.481279 9.846266 8.173422 7.352792 8.398452 39 H 13.641697 12.119753 10.246303 9.451096 10.383328 40 H 12.469288 11.511967 9.159498 8.424865 8.945171 41 H 10.031185 9.057584 6.731266 5.943816 6.505298 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764068 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395919 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258808 2.993474 22 C 4.496930 5.669807 6.089221 5.470136 4.288867 23 C 6.443189 7.632938 8.229560 7.774558 6.664530 24 C 6.548690 7.633810 7.999289 7.380097 6.304283 25 C 7.851819 8.847346 9.090759 8.413260 7.412851 26 C 8.979904 10.010935 10.346701 9.736212 8.728455 27 C 10.203104 11.171031 11.414689 10.762292 9.809442 28 C 10.436160 11.302925 11.375515 10.633686 9.759845 29 C 9.488975 10.292181 10.250905 9.440880 8.607174 30 C 8.163722 9.024851 9.053234 8.259840 7.358775 31 C 11.795117 12.613642 12.624018 11.864161 11.041692 32 H 5.005561 5.248925 5.513555 5.407298 5.112090 33 H 4.298771 5.443532 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861631 3.898282 2.685515 37 H 7.298823 8.492481 9.167836 8.784355 7.692202 38 H 9.029286 10.128575 10.602688 10.077396 9.028758 39 H 11.088520 12.080357 12.383968 11.772527 10.809201 40 H 9.900602 10.605990 10.423788 9.553112 8.808431 41 H 7.490973 8.284584 8.200091 7.335857 6.471756 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161620 3.791413 2.479557 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294521 6.644907 7.241355 8.686907 34 H 3.877925 4.602573 6.254226 6.589412 7.958678 35 H 6.017404 7.071569 9.156896 8.892207 9.919482 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940845 38 H 6.219151 4.854649 2.718949 2.747663 2.166344 39 H 8.166648 6.883728 5.063788 4.656661 3.406818 40 H 6.950094 6.186249 5.913347 4.627141 3.406991 41 H 4.470015 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125396 5.930432 7.121788 43 H 2.774476 3.498904 5.240923 5.406959 6.719446 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514779 13.762912 13.980270 12.975095 11.647437 33 H 9.542526 10.893595 11.451542 10.755938 9.386308 34 H 8.972986 10.252527 10.626293 9.791794 8.445582 35 H 11.171568 12.191697 12.097092 10.955528 9.814586 36 H 6.257556 7.326545 7.312980 6.216655 4.919296 37 H 2.892374 4.226071 5.273719 5.306895 4.315682 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324858 9.473225 9.583813 8.563344 7.278412 43 H 7.728782 8.978036 9.337702 8.526207 7.202057 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012836 5.207629 3.827118 0.000000 35 H 13.300733 6.174462 7.348741 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001216 10.079051 38 H 4.580096 12.516861 9.272425 8.892854 11.458208 39 H 2.671814 14.649747 11.612888 11.070315 13.162567 40 H 2.675402 13.315046 11.383888 10.304207 11.068617 41 H 4.599145 10.896248 8.953761 7.886456 8.948020 42 H 10.905728 4.580045 3.836975 4.518339 6.150423 43 H 10.711544 5.130924 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615604 2.223466 0.000000 39 H 8.329294 4.671250 2.453895 0.000000 40 H 6.537293 6.331607 4.959601 4.303347 0.000000 41 H 4.105428 4.795782 4.299968 4.959029 2.482000 42 H 2.687251 7.101650 8.496514 10.406140 8.900096 43 H 3.322580 6.073735 7.688783 9.800073 9.057597 41 42 43 41 H 0.000000 42 H 6.537950 0.000000 43 H 6.687911 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350261791 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000035 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2493. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1904 750. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2493. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1957 1840. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000021 -0.000000100 2 9 -0.000000768 -0.000000178 0.000000363 3 9 -0.000000547 0.000000155 -0.000000022 4 8 -0.000000115 0.000000115 -0.000000108 5 1 -0.000000042 -0.000000008 0.000000024 6 7 -0.000000593 0.000000430 -0.000000480 7 7 -0.000000705 0.000000373 -0.000000370 8 7 -0.000000448 0.000000365 -0.000000408 9 7 0.000000254 -0.000000066 0.000000038 10 7 0.000001126 -0.000000414 0.000000375 11 6 -0.000000772 0.000000444 -0.000000436 12 6 -0.000000408 0.000000394 -0.000000396 13 6 -0.000000287 0.000000298 -0.000000324 14 6 -0.000000228 0.000000084 -0.000000165 15 6 -0.000000482 0.000000005 0.000000021 16 6 -0.000000509 -0.000000037 0.000000131 17 6 -0.000000695 -0.000000084 0.000000286 18 6 -0.000000885 -0.000000079 0.000000295 19 6 -0.000000850 -0.000000115 0.000000152 20 6 -0.000000678 0.000000050 0.000000023 21 6 -0.000000095 0.000000064 -0.000000015 22 6 0.000000146 -0.000000009 0.000000010 23 6 0.000000588 -0.000000099 0.000000039 24 6 0.000000498 -0.000000045 0.000000034 25 6 0.000000629 -0.000000162 0.000000131 26 6 0.000000888 -0.000000221 0.000000124 27 6 0.000001005 -0.000000279 0.000000207 28 6 0.000000885 -0.000000294 0.000000265 29 6 0.000000646 -0.000000264 0.000000232 30 6 0.000000519 -0.000000201 0.000000169 31 6 0.000001033 -0.000000385 0.000000272 32 1 -0.000000965 0.000000478 -0.000000458 33 1 -0.000000212 0.000000364 -0.000000432 34 1 -0.000000397 -0.000000023 0.000000120 35 1 -0.000001026 -0.000000197 0.000000411 36 1 -0.000000194 0.000000050 -0.000000034 37 1 0.000000772 -0.000000151 0.000000047 38 1 0.000000986 -0.000000209 0.000000090 39 1 0.000001210 -0.000000316 0.000000200 40 1 0.000000545 -0.000000288 0.000000274 41 1 0.000000316 -0.000000182 0.000000181 42 1 -0.000000398 0.000000310 -0.000000345 43 1 -0.000000133 0.000000348 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001210 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000014 Search for a local minimum. Step number 102 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 102 DE= 2.18D-11 DEPred=-1.05D-11 R=-2.07D+00 Trust test=-2.07D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 Eigenvalues --- 0.00085 0.00349 0.00456 0.00481 0.00872 Eigenvalues --- 0.01237 0.01511 0.01535 0.01707 0.01788 Eigenvalues --- 0.01823 0.01875 0.01965 0.02023 0.02060 Eigenvalues --- 0.02064 0.02080 0.02127 0.02133 0.02160 Eigenvalues --- 0.02170 0.02179 0.02201 0.02208 0.02277 Eigenvalues --- 0.02294 0.02344 0.02434 0.02485 0.02506 Eigenvalues --- 0.02564 0.03773 0.04660 0.04926 0.05168 Eigenvalues --- 0.05510 0.06157 0.06405 0.07255 0.07399 Eigenvalues --- 0.07839 0.08213 0.09484 0.12651 0.12850 Eigenvalues --- 0.15430 0.15573 0.15825 0.15905 0.15975 Eigenvalues --- 0.15993 0.16004 0.16007 0.16029 0.16114 Eigenvalues --- 0.16231 0.16588 0.19101 0.20617 0.22039 Eigenvalues --- 0.22645 0.22928 0.23152 0.23276 0.23671 Eigenvalues --- 0.23878 0.24390 0.24619 0.24802 0.24906 Eigenvalues --- 0.25067 0.25166 0.25551 0.25830 0.26067 Eigenvalues --- 0.27158 0.28454 0.31865 0.33513 0.34081 Eigenvalues --- 0.34393 0.34632 0.34971 0.35215 0.35320 Eigenvalues --- 0.35359 0.35391 0.35457 0.35548 0.35699 Eigenvalues --- 0.35875 0.35943 0.36380 0.36570 0.39605 Eigenvalues --- 0.40352 0.40688 0.41179 0.41765 0.42394 Eigenvalues --- 0.43087 0.43740 0.44601 0.45362 0.45608 Eigenvalues --- 0.46189 0.46470 0.46668 0.46899 0.49058 Eigenvalues --- 0.49430 0.50584 0.51541 0.52128 0.52251 Eigenvalues --- 0.53105 0.53906 0.54543 0.56041 0.56638 Eigenvalues --- 0.59924 0.65885 1.26338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.55356672D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.45832771D-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 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 -0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 -0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00008 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94749 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89376 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06306 -0.00000 0.00000 -0.00004 -0.00004 -3.06310 D80 0.07793 -0.00000 0.00000 -0.00004 -0.00004 0.07789 D81 0.09102 -0.00000 0.00000 -0.00004 -0.00004 0.09098 D82 -3.05118 -0.00000 0.00000 -0.00004 -0.00004 -3.05122 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13939 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.692618D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184809 5.343186 7.723526 2 9 0 -0.332775 7.422819 1.451169 3 9 0 2.956443 10.172032 4.812073 4 8 0 2.719903 5.928275 5.038335 5 1 0 1.770037 5.751494 5.008543 6 7 0 5.165568 6.084210 1.616187 7 7 0 4.921298 8.146252 2.518976 8 7 0 4.750163 7.190535 3.460047 9 7 0 1.883258 7.714275 8.752761 10 7 0 -0.100701 9.169690 15.948712 11 6 0 5.167456 7.431762 1.436021 12 6 0 4.895177 5.971186 2.902123 13 6 0 4.418462 7.541090 4.817351 14 6 0 2.919770 7.320822 5.137693 15 6 0 2.017156 8.107171 4.122115 16 6 0 1.204390 7.406608 3.225047 17 6 0 0.443659 8.112362 2.303407 18 6 0 0.410578 9.510684 2.296937 19 6 0 1.250613 10.169602 3.163457 20 6 0 2.056170 9.500032 4.038299 21 6 0 2.568447 7.838159 6.474821 22 6 0 2.205179 7.114602 7.599464 23 6 0 1.744230 5.491289 9.353242 24 6 0 1.633766 6.831453 9.734283 25 6 0 1.264325 7.310650 11.076049 26 6 0 1.086556 6.428554 12.150741 27 6 0 0.735303 6.902409 13.404874 28 6 0 0.556609 8.278249 13.604548 29 6 0 0.734931 9.169369 12.537033 30 6 0 1.085725 8.685217 11.287155 31 6 0 0.194129 8.770671 14.897385 32 1 0 5.361687 7.901461 0.481393 33 1 0 4.795022 5.055307 3.466187 34 1 0 1.195825 6.324214 3.179038 35 1 0 -0.316398 10.018537 1.665166 36 1 0 2.580948 8.914993 6.606243 37 1 0 1.577292 4.609405 9.956272 38 1 0 1.227675 5.360871 12.019482 39 1 0 0.600319 6.214916 14.232768 40 1 0 0.596851 10.233732 12.693968 41 1 0 1.225690 9.366195 10.455160 42 1 0 4.677842 8.588598 4.957665 43 1 0 5.001615 6.923061 5.505282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071462 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457585 4.581192 0.966635 0.000000 6 N 6.836201 5.661350 5.639522 4.209120 4.811280 7 N 6.514054 5.410070 3.636308 4.014067 4.675817 8 N 5.307636 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229006 10 N 9.355178 14.604252 11.592046 11.725992 11.613398 11 C 7.265746 5.500259 4.878051 4.607348 5.208519 12 C 5.566544 5.616404 5.005367 3.049108 3.775152 13 C 4.273856 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529039 16 C 5.045319 2.347293 3.638119 2.787518 2.498043 17 C 6.330690 1.343365 4.104842 4.175087 3.827629 18 C 7.068508 2.372146 3.639330 5.067731 4.830367 19 C 6.705315 3.603313 2.372298 4.864446 4.815997 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959778 23 C 1.694703 8.395685 6.633327 4.445370 4.352560 24 C 2.561587 8.533873 6.094021 4.903810 4.849484 25 C 3.994698 9.757133 7.091414 6.362677 6.285009 26 C 4.688753 10.838999 8.447848 7.314671 7.206701 27 C 6.067121 12.012606 9.458336 8.653702 8.537778 28 C 6.771413 12.215866 9.308771 9.142331 9.041471 29 C 6.317568 11.273279 8.100336 8.406858 8.332555 30 C 5.007655 10.017606 6.901948 7.022751 6.963906 31 C 8.196018 13.523871 10.550247 10.566912 10.458878 32 H 8.311788 5.796245 5.449356 5.624785 6.165825 33 H 5.002102 5.996643 5.601130 2.745877 3.466132 34 H 4.753197 2.555207 4.535667 2.436507 2.001204 35 H 8.051004 2.604575 4.542915 6.109634 5.808531 36 H 3.763383 6.106649 2.222653 3.376111 3.635650 37 H 2.427481 9.159718 7.701146 5.218340 5.081489 38 H 4.401324 10.880068 8.836439 7.161362 7.042727 39 H 6.755793 12.872411 10.486161 9.439936 9.309636 40 H 7.151527 11.626090 8.227743 9.036206 8.973995 41 H 4.956443 9.342236 5.957290 6.587409 6.559574 42 H 4.939424 6.225821 2.343433 3.304142 4.062891 43 H 3.918036 6.718728 3.901164 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123628 14 C 4.355895 3.397813 2.486324 3.781253 11.376277 15 C 4.503837 3.317472 2.957681 4.649212 12.061619 16 C 4.475276 3.854999 3.560115 5.577736 12.911365 17 C 5.184794 4.482953 4.553411 6.620052 13.697029 18 C 5.900345 4.717793 5.056473 6.861015 13.665600 19 C 5.866119 4.240664 4.605394 6.137523 12.895294 20 C 5.215633 3.514260 3.595240 5.044301 12.108639 21 C 5.781669 4.612975 3.777322 2.381983 9.932368 22 C 6.754645 5.852604 4.859782 1.339154 8.902269 23 C 8.480515 7.990606 6.830286 2.306854 7.773971 24 C 8.884564 8.037240 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390934 26 C 11.301935 10.508407 9.462071 3.719419 4.831976 27 C 12.620216 11.729130 10.728546 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182513 10.905682 10.120748 4.213866 3.512525 30 C 10.813787 9.585566 8.770736 2.828771 4.834504 31 C 14.433382 13.265031 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452478 33 H 2.149057 3.235289 2.135708 6.595175 14.025322 34 H 4.273051 4.199363 3.669168 5.785432 13.146949 35 H 6.747835 5.627424 6.073650 7.770592 14.310371 36 H 6.292396 4.772206 4.192588 2.556567 9.723057 37 H 9.198249 8.888478 7.676605 3.343991 7.714998 38 H 11.147142 10.566969 9.435016 4.079187 5.631210 39 H 13.417775 12.633837 11.585532 5.824473 3.488062 40 H 12.681047 11.251173 10.572433 4.851353 3.494584 41 H 10.218684 8.839049 8.129391 2.461584 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998969 43 H 3.981911 3.228107 2.077921 4.571245 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786002 2.563214 1.569858 0.000000 16 C 4.348234 3.973238 3.589397 2.570623 1.398610 17 C 4.850756 4.975852 4.737649 3.845886 2.404916 18 C 5.262222 5.745078 5.127857 4.377378 2.807529 19 C 5.081483 5.565774 4.436182 3.846979 2.400049 20 C 4.552987 4.669433 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845708 5.532495 3.580596 2.571670 3.621119 23 C 8.841171 7.195534 5.650443 4.743410 5.855085 24 C 9.039275 7.619401 5.695115 4.798117 5.768091 25 C 10.400925 9.043800 7.012345 6.164793 7.039772 26 C 11.509361 10.012577 8.131293 7.303400 8.254853 27 C 12.774101 11.334880 9.365849 8.561148 9.447974 28 C 13.040303 11.776570 9.626637 8.842444 9.595780 29 C 12.078867 10.971212 8.707076 7.933529 8.578065 30 C 10.736691 9.601388 7.367125 6.560578 7.248414 31 C 14.413015 13.184206 10.998361 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178595 34 H 4.476452 3.726461 3.814478 2.793124 2.177823 35 H 6.067665 6.713540 6.204265 5.459752 3.890423 36 H 5.968349 5.267082 2.909330 2.193814 2.672326 37 H 9.666936 7.913521 6.563195 5.689704 6.816541 38 H 11.481294 9.846283 8.173443 7.352796 8.398443 39 H 13.641708 12.119766 10.246318 9.451099 10.383321 40 H 12.469276 11.511956 9.159483 8.424862 8.945177 41 H 10.031172 9.057570 6.731247 5.943813 6.505306 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773776 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990837 4.258808 2.993474 22 C 4.496929 5.669806 6.089220 5.470136 4.288866 23 C 6.443186 7.632934 8.229557 7.774555 6.664529 24 C 6.548688 7.633807 7.999286 7.380095 6.304282 25 C 7.851817 8.847344 9.090756 8.413258 7.412849 26 C 8.979893 10.010920 10.346686 9.736202 8.728449 27 C 10.203094 11.171017 11.414675 10.762282 9.809437 28 C 10.436159 11.302923 11.375512 10.633684 9.759843 29 C 9.488982 10.292191 10.250915 9.440885 8.607176 30 C 8.163731 9.024863 9.053245 8.259846 7.358777 31 C 11.795117 12.613641 12.624016 11.864158 11.041690 32 H 5.005560 5.248924 5.513554 5.407297 5.112089 33 H 4.298767 5.443528 6.359315 6.229807 5.252066 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870998 4.861633 3.898283 2.685516 37 H 7.298820 8.492478 9.167833 8.784352 7.692201 38 H 9.029267 10.128549 10.602664 10.077381 9.028750 39 H 11.088505 12.080335 12.383947 11.772513 10.809194 40 H 9.900616 10.606010 10.423807 9.553123 8.808435 41 H 7.490992 8.284609 8.200115 7.335872 6.471762 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033163 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422799 28 C 7.421198 6.335052 5.220267 4.269945 2.798288 29 C 6.471809 5.546465 4.968247 3.758878 2.422719 30 C 5.106323 4.161619 3.791415 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826215 9.879506 10.032861 11.374716 33 H 4.664095 5.294522 6.644910 7.241358 8.686909 34 H 3.877925 4.602573 6.254224 6.589410 7.958677 35 H 6.017404 7.071568 9.156892 8.892204 9.919478 36 H 1.084896 2.090239 4.468540 3.875943 4.928141 37 H 4.850540 3.496397 1.081311 2.233823 2.940847 38 H 6.219156 4.854652 2.718947 2.747663 2.166344 39 H 8.166651 6.883729 5.063787 4.656661 3.406818 40 H 6.950090 6.186247 5.913349 4.627141 3.406991 41 H 4.470010 3.766174 4.061773 2.666666 2.147617 42 H 2.704528 3.907152 6.125398 5.930434 7.121789 43 H 2.774476 3.498906 5.240927 5.406963 6.719449 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514786 13.762918 13.980269 12.975088 11.647430 33 H 9.542536 10.893604 11.451543 10.755932 9.386303 34 H 8.972975 10.252518 10.626293 9.791802 8.445592 35 H 11.171550 12.191680 12.097089 10.955540 9.814599 36 H 6.257559 7.326547 7.312979 6.216651 4.919292 37 H 2.892373 4.226071 5.273721 5.306899 4.315685 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324870 9.473236 9.583813 8.563333 7.278399 43 H 7.728799 8.978051 9.337704 8.526195 7.202045 31 32 33 34 35 31 C 0.000000 32 H 15.338840 0.000000 33 H 12.870293 4.163016 0.000000 34 H 12.012836 5.207628 3.827113 0.000000 35 H 13.300730 6.174461 7.348737 4.269267 0.000000 36 H 8.629066 6.802466 5.446030 4.514026 5.833238 37 H 6.606352 10.720663 7.257672 7.001213 10.079047 38 H 4.580096 12.516875 9.272443 8.892834 11.458179 39 H 2.671814 14.649757 11.612902 11.070299 13.162542 40 H 2.675402 13.315035 11.383877 10.304222 11.068641 41 H 4.599145 10.896235 8.953749 7.886475 8.948048 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711545 5.130924 2.772921 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615610 2.223460 0.000000 39 H 8.329297 4.671249 2.453895 0.000000 40 H 6.537286 6.331611 4.959600 4.303347 0.000000 41 H 4.105419 4.795786 4.299968 4.959029 2.482000 42 H 2.687250 7.101652 8.496537 10.406157 8.900076 43 H 3.322580 6.073738 7.688814 9.800096 9.057577 41 42 43 41 H 0.000000 42 H 6.537925 0.000000 43 H 6.687884 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551797 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2351080947 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1924 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 945 573. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000373 -0.000000026 -0.000000048 2 9 -0.000000759 -0.000000172 0.000000365 3 9 -0.000000594 0.000000105 -0.000000080 4 8 -0.000000131 0.000000047 -0.000000103 5 1 -0.000000012 0.000000002 0.000000028 6 7 -0.000000584 0.000000411 -0.000000440 7 7 -0.000000726 0.000000388 -0.000000419 8 7 -0.000000439 0.000000336 -0.000000350 9 7 0.000000259 -0.000000097 0.000000027 10 7 0.000001126 -0.000000419 0.000000369 11 6 -0.000000760 0.000000483 -0.000000449 12 6 -0.000000419 0.000000371 -0.000000454 13 6 -0.000000293 0.000000275 -0.000000307 14 6 -0.000000204 0.000000167 -0.000000112 15 6 -0.000000429 0.000000071 0.000000078 16 6 -0.000000545 -0.000000040 0.000000095 17 6 -0.000000766 -0.000000183 0.000000224 18 6 -0.000000877 -0.000000075 0.000000276 19 6 -0.000000758 -0.000000051 0.000000247 20 6 -0.000000677 0.000000091 0.000000032 21 6 -0.000000099 0.000000020 -0.000000049 22 6 0.000000153 0.000000054 -0.000000035 23 6 0.000000583 -0.000000080 0.000000051 24 6 0.000000482 -0.000000120 0.000000065 25 6 0.000000638 -0.000000187 0.000000131 26 6 0.000000896 -0.000000229 0.000000126 27 6 0.000001031 -0.000000287 0.000000214 28 6 0.000000894 -0.000000311 0.000000237 29 6 0.000000622 -0.000000250 0.000000219 30 6 0.000000505 -0.000000203 0.000000180 31 6 0.000001021 -0.000000368 0.000000306 32 1 -0.000000965 0.000000479 -0.000000458 33 1 -0.000000216 0.000000374 -0.000000423 34 1 -0.000000399 -0.000000038 0.000000121 35 1 -0.000001054 -0.000000182 0.000000394 36 1 -0.000000184 0.000000048 -0.000000051 37 1 0.000000778 -0.000000117 0.000000022 38 1 0.000000998 -0.000000189 0.000000100 39 1 0.000001222 -0.000000307 0.000000198 40 1 0.000000533 -0.000000292 0.000000274 41 1 0.000000302 -0.000000174 0.000000167 42 1 -0.000000389 0.000000318 -0.000000346 43 1 -0.000000140 0.000000355 -0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001222 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000019 Search for a local minimum. Step number 103 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 103 DE= -6.37D-12 DEPred=-2.69D-12 R= 2.36D+00 Trust test= 2.36D+00 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00082 0.00357 0.00462 0.00484 0.00866 Eigenvalues --- 0.01232 0.01512 0.01535 0.01707 0.01788 Eigenvalues --- 0.01822 0.01880 0.01951 0.02021 0.02058 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02164 Eigenvalues --- 0.02170 0.02180 0.02201 0.02208 0.02288 Eigenvalues --- 0.02307 0.02348 0.02434 0.02485 0.02507 Eigenvalues --- 0.02562 0.03781 0.04661 0.04924 0.05185 Eigenvalues --- 0.05510 0.06145 0.06400 0.07255 0.07400 Eigenvalues --- 0.07851 0.08209 0.09477 0.12661 0.12903 Eigenvalues --- 0.15479 0.15567 0.15813 0.15907 0.15973 Eigenvalues --- 0.15993 0.16004 0.16007 0.16028 0.16116 Eigenvalues --- 0.16240 0.16633 0.19085 0.20571 0.22036 Eigenvalues --- 0.22651 0.22925 0.23151 0.23285 0.23673 Eigenvalues --- 0.23875 0.24389 0.24620 0.24798 0.24904 Eigenvalues --- 0.25067 0.25174 0.25551 0.25831 0.26092 Eigenvalues --- 0.27126 0.28454 0.31869 0.33528 0.34024 Eigenvalues --- 0.34386 0.34633 0.34970 0.35212 0.35321 Eigenvalues --- 0.35359 0.35394 0.35457 0.35550 0.35698 Eigenvalues --- 0.35877 0.35948 0.36331 0.36595 0.39580 Eigenvalues --- 0.40297 0.40744 0.41172 0.41766 0.42394 Eigenvalues --- 0.43168 0.43762 0.44596 0.45366 0.45633 Eigenvalues --- 0.46200 0.46489 0.46672 0.46948 0.49051 Eigenvalues --- 0.49430 0.50598 0.51515 0.52127 0.52195 Eigenvalues --- 0.53128 0.53954 0.54568 0.56048 0.56654 Eigenvalues --- 0.59902 0.65827 1.26348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-6.55723321D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.24538542D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00001 -0.00001 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89376 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06310 0.00000 0.00000 0.00006 0.00006 -3.06303 D80 0.07789 0.00000 0.00000 0.00006 0.00006 0.07795 D81 0.09098 0.00000 0.00000 0.00007 0.00007 0.09105 D82 -3.05122 0.00000 0.00000 0.00007 0.00007 -3.05115 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13939 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00001 -0.00001 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.672313D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184791 5.343186 7.723523 2 9 0 -0.332772 7.422853 1.451161 3 9 0 2.956464 10.172030 4.812077 4 8 0 2.719886 5.928275 5.038332 5 1 0 1.770019 5.751502 5.008539 6 7 0 5.165562 6.084192 1.616190 7 7 0 4.921305 8.146235 2.518980 8 7 0 4.750160 7.190519 3.460050 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100701 9.169684 15.948714 11 6 0 5.167460 7.431744 1.436025 12 6 0 4.895167 5.971170 2.902126 13 6 0 4.418459 7.541075 4.817354 14 6 0 2.919765 7.320820 5.137692 15 6 0 2.017160 8.107179 4.122114 16 6 0 1.204389 7.406624 3.225043 17 6 0 0.443667 8.112387 2.303402 18 6 0 0.410598 9.510709 2.296934 19 6 0 1.250637 10.169618 3.163457 20 6 0 2.056187 9.500039 4.038300 21 6 0 2.568443 7.838158 6.474820 22 6 0 2.205171 7.114602 7.599463 23 6 0 1.744217 5.491290 9.353240 24 6 0 1.633762 6.831453 9.734282 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086627 6.428560 12.150757 27 6 0 0.735374 6.902413 13.404891 28 6 0 0.556610 8.278246 13.604549 29 6 0 0.734861 9.169361 12.537018 30 6 0 1.085656 8.685211 11.287140 31 6 0 0.194129 8.770667 14.897387 32 1 0 5.361697 7.901442 0.481398 33 1 0 4.795004 5.055291 3.466189 34 1 0 1.195815 6.324231 3.179032 35 1 0 -0.316371 10.018570 1.665163 36 1 0 2.580952 8.914992 6.606243 37 1 0 1.577270 4.609406 9.956268 38 1 0 1.227806 5.360884 12.019511 39 1 0 0.600447 6.214925 14.232798 40 1 0 0.596727 10.233719 12.693942 41 1 0 1.225568 9.366185 10.455132 42 1 0 4.677849 8.588581 4.957669 43 1 0 5.001605 6.923041 5.505286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071468 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941688 4.256362 0.000000 5 H 2.776670 4.457587 4.581192 0.966635 0.000000 6 N 6.836197 5.661353 5.639523 4.209120 4.811281 7 N 6.514051 5.410069 3.636308 4.014066 4.675816 8 N 5.307632 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636037 4.766688 4.205559 4.229007 10 N 9.355177 14.604257 11.592051 11.725992 11.613397 11 C 7.265743 5.500260 4.878052 4.607348 5.208520 12 C 5.566540 5.616407 5.005368 3.049109 3.775153 13 C 4.273852 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542896 3.622772 2.371065 2.465948 2.529040 16 C 5.045323 2.347293 3.638119 2.787519 2.498044 17 C 6.330695 1.343365 4.104842 4.175088 3.827631 18 C 7.068513 2.372146 3.639330 5.067732 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658663 4.204976 2.869093 2.959778 23 C 1.694703 8.395694 6.633327 4.445370 4.352563 24 C 2.561587 8.533880 6.094022 4.903810 4.849486 25 C 3.994698 9.757140 7.091416 6.362677 6.285010 26 C 4.688753 10.839035 8.447845 7.314671 7.206713 27 C 6.067120 12.012638 9.458335 8.653702 8.537788 28 C 6.771412 12.215873 9.308775 9.142330 9.041470 29 C 6.317567 11.273259 8.100344 8.406858 8.332545 30 C 5.007654 10.017584 6.901956 7.022750 6.963895 31 C 8.196017 13.523877 10.550251 10.566911 10.458877 32 H 8.311786 5.796245 5.449357 5.624785 6.165825 33 H 5.002098 5.996647 5.601130 2.745878 3.466134 34 H 4.753201 2.555207 4.535667 2.436508 2.001206 35 H 8.051009 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159726 7.701147 5.218341 5.081492 38 H 4.401324 10.880127 8.836430 7.161362 7.042749 39 H 6.755793 12.872460 10.486157 9.439936 9.309652 40 H 7.151526 11.626051 8.227755 9.036205 8.973979 41 H 4.956442 9.342187 5.957303 6.587407 6.559553 42 H 4.939420 6.225821 2.343432 3.304142 4.062891 43 H 3.918030 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948118 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807345 14.331875 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649214 12.061622 16 C 4.475279 3.854998 3.560115 5.577739 12.911369 17 C 5.184798 4.482952 4.553412 6.620056 13.697035 18 C 5.900348 4.717793 5.056473 6.861019 13.665607 19 C 5.866121 4.240664 4.605395 6.137526 12.895301 20 C 5.215635 3.514260 3.595240 5.044303 12.108644 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480511 7.990603 6.830282 2.306854 7.773969 24 C 8.884561 8.037237 7.014760 1.343506 6.862568 25 C 10.305959 9.343187 8.376689 2.437962 5.390933 26 C 11.301920 10.508392 9.462053 3.719417 4.831976 27 C 12.620203 11.729117 10.728531 4.859946 3.508643 28 C 13.029852 11.914606 11.030860 5.061413 2.592649 29 C 12.182522 10.905695 10.120760 4.213869 3.512525 30 C 10.813797 9.585579 8.770749 2.828774 4.834504 31 C 14.433381 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452480 33 H 2.149057 3.235289 2.135708 6.595173 14.025319 34 H 4.273053 4.199362 3.669169 5.785434 13.146952 35 H 6.747838 5.627423 6.073651 7.770597 14.310379 36 H 6.292397 4.772207 4.192589 2.556567 9.723060 37 H 9.198246 8.888475 7.676602 3.343991 7.714994 38 H 11.147115 10.566940 9.434983 4.079183 5.631210 39 H 13.417755 12.633816 11.585508 5.824471 3.488062 40 H 12.681064 11.251196 10.572456 4.851356 3.494584 41 H 10.218704 8.839076 8.129418 2.461590 5.654825 42 H 4.204201 2.490411 2.050041 4.793420 11.998970 43 H 3.981910 3.228107 2.077921 4.571241 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589397 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846978 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580594 2.571670 3.621120 23 C 8.841168 7.195529 5.650438 4.743410 5.855088 24 C 9.039273 7.619397 5.695111 4.798117 5.768094 25 C 10.400923 9.043796 7.012341 6.164793 7.039776 26 C 11.509347 10.012560 8.131273 7.303397 8.254863 27 C 12.774089 11.334865 9.365832 8.561145 9.447984 28 C 13.040302 11.776567 9.626635 8.842445 9.595783 29 C 12.078878 10.971222 8.707090 7.933532 8.578061 30 C 10.736702 9.601399 7.367141 6.560582 7.248409 31 C 14.413015 13.184204 10.998361 10.236347 10.948524 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067667 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672325 37 H 9.666933 7.913517 6.563191 5.689704 6.816544 38 H 11.481268 9.846253 8.173407 7.352789 8.398459 39 H 13.641688 12.119743 10.246291 9.451095 10.383335 40 H 12.469296 11.511975 9.159509 8.424867 8.945168 41 H 10.031195 9.057593 6.731279 5.943819 6.505293 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496931 5.669809 6.089222 5.470138 4.288868 23 C 6.443192 7.632942 8.229564 7.774560 6.664532 24 C 6.548693 7.633813 7.999293 7.380100 6.304285 25 C 7.851822 8.847350 9.090763 8.413263 7.412852 26 C 8.979914 10.010948 10.346714 9.736220 8.728459 27 C 10.203113 11.171043 11.414701 10.762300 9.809446 28 C 10.436163 11.302929 11.375519 10.633690 9.759848 29 C 9.488971 10.292176 10.250901 9.440878 8.607174 30 C 8.163718 9.024846 9.053229 8.259837 7.358774 31 C 11.795120 12.613647 12.624023 11.864164 11.041695 32 H 5.005561 5.248925 5.513555 5.407298 5.112090 33 H 4.298771 5.443532 6.359318 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298826 8.492484 9.167840 8.784357 7.692204 38 H 9.029301 10.128595 10.602707 10.077408 9.028763 39 H 11.088533 12.080374 12.383985 11.772538 10.809206 40 H 9.900594 10.605979 10.423778 9.553107 8.808430 41 H 7.490962 8.284569 8.200077 7.335848 6.471752 42 H 4.057577 5.019979 5.112657 4.179073 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736673 3.022747 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220265 4.269945 2.798287 29 C 6.471813 5.546467 4.968244 3.758878 2.422719 30 C 5.106328 4.161621 3.791412 2.479557 1.402105 31 C 8.800374 7.748970 6.625304 5.700065 4.228426 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664095 5.294520 6.644904 7.241353 8.686904 34 H 3.877925 4.602575 6.254229 6.589414 7.958681 35 H 6.017404 7.071571 9.156900 8.892211 9.919487 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233822 2.940845 38 H 6.219148 4.854647 2.718950 2.747662 2.166344 39 H 8.166647 6.883727 5.063788 4.656661 3.406818 40 H 6.950097 6.186250 5.913345 4.627141 3.406991 41 H 4.470018 3.766177 4.061770 2.666666 2.147617 42 H 2.704528 3.907150 6.125394 5.930430 7.121786 43 H 2.774475 3.498902 5.240919 5.406956 6.719443 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514773 13.762907 13.980270 12.975099 11.647441 33 H 9.542517 10.893588 11.451540 10.755941 9.386312 34 H 8.972996 10.252536 10.626296 9.791790 8.445578 35 H 11.171583 12.191712 12.097098 10.955523 9.814580 36 H 6.257554 7.326544 7.312981 6.216658 4.919299 37 H 2.892375 4.226071 5.273717 5.306893 4.315680 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148699 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324847 9.473217 9.583812 8.563351 7.278420 43 H 7.728768 8.978024 9.337699 8.526214 7.202065 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870289 4.163016 0.000000 34 H 12.012838 5.207629 3.827118 0.000000 35 H 13.300739 6.174462 7.348741 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833236 37 H 6.606348 10.720660 7.257668 7.001219 10.079055 38 H 4.580096 12.516851 9.272411 8.892870 11.458231 39 H 2.671814 14.649739 11.612877 11.070328 13.162588 40 H 2.675402 13.315055 11.383894 10.304198 11.068605 41 H 4.599145 10.896257 8.953770 7.886444 8.948003 42 H 10.905728 4.580045 3.836974 4.518339 6.150423 43 H 10.711541 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615600 2.223469 0.000000 39 H 8.329291 4.671251 2.453896 0.000000 40 H 6.537298 6.331604 4.959601 4.303347 0.000000 41 H 4.105434 4.795779 4.299968 4.959029 2.482000 42 H 2.687251 7.101648 8.496496 10.406126 8.900109 43 H 3.322580 6.073732 7.688760 9.800056 9.057611 41 42 43 41 H 0.000000 42 H 6.537967 0.000000 43 H 6.687929 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349808331 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000055 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1717 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 945 573. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.78D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000371 -0.000000007 -0.000000040 2 9 -0.000000783 -0.000000188 0.000000356 3 9 -0.000000559 0.000000173 -0.000000016 4 8 -0.000000079 0.000000153 -0.000000127 5 1 -0.000000081 -0.000000023 0.000000031 6 7 -0.000000615 0.000000456 -0.000000478 7 7 -0.000000680 0.000000404 -0.000000358 8 7 -0.000000476 0.000000384 -0.000000413 9 7 0.000000235 -0.000000039 0.000000056 10 7 0.000001131 -0.000000427 0.000000344 11 6 -0.000000780 0.000000386 -0.000000425 12 6 -0.000000367 0.000000379 -0.000000417 13 6 -0.000000303 0.000000312 -0.000000342 14 6 -0.000000199 0.000000041 -0.000000136 15 6 -0.000000492 0.000000018 0.000000014 16 6 -0.000000485 -0.000000055 0.000000176 17 6 -0.000000690 -0.000000058 0.000000272 18 6 -0.000000901 -0.000000117 0.000000305 19 6 -0.000000877 -0.000000005 0.000000123 20 6 -0.000000651 -0.000000027 0.000000017 21 6 -0.000000098 0.000000110 -0.000000049 22 6 0.000000140 -0.000000064 -0.000000000 23 6 0.000000589 -0.000000104 0.000000022 24 6 0.000000524 -0.000000124 0.000000040 25 6 0.000000622 -0.000000189 0.000000127 26 6 0.000000884 -0.000000219 0.000000141 27 6 0.000001006 -0.000000326 0.000000165 28 6 0.000000884 -0.000000301 0.000000253 29 6 0.000000660 -0.000000250 0.000000220 30 6 0.000000517 -0.000000188 0.000000172 31 6 0.000001022 -0.000000353 0.000000344 32 1 -0.000000969 0.000000479 -0.000000447 33 1 -0.000000209 0.000000351 -0.000000434 34 1 -0.000000394 -0.000000038 0.000000114 35 1 -0.000001012 -0.000000190 0.000000415 36 1 -0.000000192 0.000000055 -0.000000030 37 1 0.000000779 -0.000000108 0.000000020 38 1 0.000000977 -0.000000195 0.000000095 39 1 0.000001206 -0.000000314 0.000000204 40 1 0.000000546 -0.000000271 0.000000280 41 1 0.000000325 -0.000000168 0.000000175 42 1 -0.000000399 0.000000311 -0.000000343 43 1 -0.000000127 0.000000339 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001206 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000020 Search for a local minimum. Step number 104 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 104 DE= 2.46D-11 DEPred=-7.67D-12 R=-3.20D+00 Trust test=-3.20D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 Eigenvalues --- 0.00086 0.00354 0.00452 0.00480 0.00872 Eigenvalues --- 0.01236 0.01512 0.01535 0.01706 0.01788 Eigenvalues --- 0.01823 0.01877 0.01961 0.02023 0.02059 Eigenvalues --- 0.02064 0.02081 0.02127 0.02133 0.02159 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02276 Eigenvalues --- 0.02294 0.02346 0.02436 0.02485 0.02507 Eigenvalues --- 0.02563 0.03769 0.04665 0.04926 0.05164 Eigenvalues --- 0.05510 0.06146 0.06403 0.07243 0.07399 Eigenvalues --- 0.07832 0.08214 0.09482 0.12649 0.12829 Eigenvalues --- 0.15422 0.15576 0.15828 0.15905 0.15974 Eigenvalues --- 0.15993 0.16004 0.16007 0.16029 0.16116 Eigenvalues --- 0.16233 0.16582 0.19074 0.20617 0.22038 Eigenvalues --- 0.22646 0.22932 0.23138 0.23290 0.23676 Eigenvalues --- 0.23879 0.24386 0.24619 0.24802 0.24906 Eigenvalues --- 0.25068 0.25171 0.25554 0.25830 0.26069 Eigenvalues --- 0.27144 0.28464 0.31866 0.33534 0.34071 Eigenvalues --- 0.34394 0.34635 0.34970 0.35215 0.35322 Eigenvalues --- 0.35359 0.35393 0.35457 0.35550 0.35697 Eigenvalues --- 0.35880 0.35950 0.36359 0.36583 0.39578 Eigenvalues --- 0.40306 0.40697 0.41196 0.41762 0.42395 Eigenvalues --- 0.43146 0.43733 0.44613 0.45364 0.45619 Eigenvalues --- 0.46206 0.46469 0.46676 0.46918 0.49052 Eigenvalues --- 0.49462 0.50611 0.51552 0.52137 0.52213 Eigenvalues --- 0.53087 0.53943 0.54584 0.56050 0.56686 Eigenvalues --- 0.59923 0.65947 1.26338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-8.27855885D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.62330277D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98403 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10156 D65 0.09642 0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00001 -0.00001 0.00676 D79 -3.06303 -0.00000 0.00000 -0.00007 -0.00007 -3.06311 D80 0.07795 -0.00000 0.00000 -0.00007 -0.00007 0.07788 D81 0.09105 -0.00000 0.00000 -0.00008 -0.00008 0.09097 D82 -3.05115 -0.00000 0.00000 -0.00007 -0.00007 -3.05123 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13939 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00001 0.00001 3.13323 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.056649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184810 5.343186 7.723527 2 9 0 -0.332773 7.422813 1.451166 3 9 0 2.956438 10.172032 4.812073 4 8 0 2.719904 5.928275 5.038336 5 1 0 1.770038 5.751493 5.008543 6 7 0 5.165569 6.084213 1.616187 7 7 0 4.921298 8.146255 2.518976 8 7 0 4.750163 7.190538 3.460048 9 7 0 1.883258 7.714275 8.752761 10 7 0 -0.100699 9.169690 15.948712 11 6 0 5.167456 7.431765 1.436022 12 6 0 4.895177 5.971189 2.902124 13 6 0 4.418461 7.541092 4.817351 14 6 0 2.919769 7.320822 5.137693 15 6 0 2.017155 8.107170 4.122115 16 6 0 1.204391 7.406605 3.225046 17 6 0 0.443660 8.112358 2.303405 18 6 0 0.410575 9.510680 2.296935 19 6 0 1.250608 10.169599 3.163456 20 6 0 2.056167 9.500031 4.038299 21 6 0 2.568445 7.838159 6.474821 22 6 0 2.205179 7.114602 7.599465 23 6 0 1.744232 5.491289 9.353243 24 6 0 1.633766 6.831452 9.734283 25 6 0 1.264326 7.310650 11.076049 26 6 0 1.086546 6.428553 12.150739 27 6 0 0.735293 6.902408 13.404872 28 6 0 0.556611 8.278249 13.604548 29 6 0 0.734942 9.169370 12.537035 30 6 0 1.085736 8.685218 11.287158 31 6 0 0.194130 8.770672 14.897386 32 1 0 5.361687 7.901464 0.481393 33 1 0 4.795023 5.055310 3.466188 34 1 0 1.195828 6.324212 3.179037 35 1 0 -0.316400 10.018531 1.665163 36 1 0 2.580945 8.914993 6.606243 37 1 0 1.577295 4.609404 9.956272 38 1 0 1.227656 5.360870 12.019478 39 1 0 0.600301 6.214915 14.232764 40 1 0 0.596871 10.233733 12.693973 41 1 0 1.225709 9.366196 10.455164 42 1 0 4.677840 8.588601 4.957665 43 1 0 5.001615 6.923064 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071462 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941686 4.256362 0.000000 5 H 2.776668 4.457585 4.581192 0.966635 0.000000 6 N 6.836201 5.661347 5.639523 4.209120 4.811279 7 N 6.514055 5.410070 3.636309 4.014068 4.675817 8 N 5.307636 5.470447 3.732926 2.864655 3.653742 9 N 2.602368 7.636035 4.766687 4.205559 4.229007 10 N 9.355178 14.604255 11.592045 11.725992 11.613399 11 C 7.265746 5.500258 4.878053 4.607349 5.208519 12 C 5.566544 5.616401 5.005368 3.049108 3.775151 13 C 4.273856 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529039 16 C 5.045319 2.347293 3.638119 2.787518 2.498042 17 C 6.330690 1.343365 4.104842 4.175087 3.827628 18 C 7.068508 2.372146 3.639330 5.067731 4.830367 19 C 6.705315 3.603313 2.372298 4.864446 4.815997 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891752 2.394595 2.672378 22 C 1.775872 6.658661 4.204976 2.869093 2.959779 23 C 1.694703 8.395686 6.633326 4.445370 4.352561 24 C 2.561587 8.533874 6.094021 4.903810 4.849485 25 C 3.994698 9.757135 7.091414 6.362677 6.285010 26 C 4.688753 10.838998 8.447848 7.314671 7.206700 27 C 6.067121 12.012605 9.458336 8.653702 8.537778 28 C 6.771413 12.215869 9.308770 9.142331 9.041472 29 C 6.317568 11.273286 8.100334 8.406859 8.332557 30 C 5.007655 10.017613 6.901947 7.022751 6.963909 31 C 8.196018 13.523874 10.550246 10.566912 10.458879 32 H 8.311789 5.796244 5.449357 5.624786 6.165825 33 H 5.002102 5.996639 5.601130 2.745876 3.466131 34 H 4.753197 2.555207 4.535667 2.436507 2.001204 35 H 8.051004 2.604575 4.542915 6.109634 5.808531 36 H 3.763383 6.106650 2.222653 3.376111 3.635650 37 H 2.427480 9.159719 7.701146 5.218340 5.081490 38 H 4.401324 10.880063 8.836439 7.161362 7.042725 39 H 6.755793 12.872408 10.486161 9.439936 9.309635 40 H 7.151527 11.626101 8.227740 9.036207 8.973998 41 H 4.956443 9.342247 5.957287 6.587409 6.559578 42 H 4.939424 6.225820 2.343433 3.304142 4.062891 43 H 3.918037 6.718728 3.901164 2.532558 3.473099 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948120 6.042041 0.000000 10 N 15.578030 14.374480 13.543066 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536796 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684517 12.123627 14 C 4.355895 3.397813 2.486324 3.781253 11.376277 15 C 4.503835 3.317473 2.957681 4.649213 12.061620 16 C 4.475274 3.854999 3.560113 5.577737 12.911367 17 C 5.184792 4.482953 4.553410 6.620053 13.697032 18 C 5.900343 4.717794 5.056472 6.861017 13.665603 19 C 5.866118 4.240665 4.605394 6.137524 12.895295 20 C 5.215632 3.514261 3.595239 5.044301 12.108639 21 C 5.781669 4.612976 3.777322 2.381982 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480515 7.990606 6.830287 2.306854 7.773971 24 C 8.884564 8.037240 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390934 26 C 11.301936 10.508409 9.462072 3.719420 4.831976 27 C 12.620217 11.729131 10.728547 4.859948 3.508643 28 C 13.029854 11.914605 11.030861 5.061413 2.592649 29 C 12.182511 10.905680 10.120745 4.213866 3.512525 30 C 10.813785 9.585564 8.770733 2.828770 4.834504 31 C 14.433381 13.265031 12.412371 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452478 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273048 4.199363 3.669166 5.785433 13.146952 35 H 6.747832 5.627424 6.073649 7.770594 14.310375 36 H 6.292396 4.772207 4.192588 2.556566 9.723056 37 H 9.198249 8.888478 7.676605 3.343991 7.714999 38 H 11.147145 10.566972 9.435020 4.079188 5.631210 39 H 13.417777 12.633840 11.585534 5.824473 3.488062 40 H 12.681043 11.251169 10.572429 4.851352 3.494584 41 H 10.218680 8.839045 8.129386 2.461583 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998968 43 H 3.981911 3.228106 2.077921 4.571245 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786001 2.563214 1.569858 0.000000 16 C 4.348233 3.973236 3.589396 2.570623 1.398610 17 C 4.850754 4.975850 4.737649 3.845886 2.404916 18 C 5.262222 5.745076 5.127857 4.377378 2.807529 19 C 5.081483 5.565773 4.436182 3.846979 2.400049 20 C 4.552987 4.669432 3.166196 2.589098 1.395926 21 C 5.684146 4.654398 2.501602 1.476136 2.431361 22 C 6.845708 5.532495 3.580596 2.571670 3.621120 23 C 8.841171 7.195533 5.650443 4.743410 5.855085 24 C 9.039275 7.619401 5.695115 4.798117 5.768092 25 C 10.400925 9.043799 7.012344 6.164793 7.039773 26 C 11.509362 10.012579 8.131296 7.303400 8.254853 27 C 12.774102 11.334881 9.365851 8.561148 9.447974 28 C 13.040302 11.776569 9.626636 8.842444 9.595781 29 C 12.078865 10.971210 8.707073 7.933528 8.578067 30 C 10.736689 9.601386 7.367122 6.560578 7.248416 31 C 14.413014 13.184205 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382758 4.178593 34 H 4.476450 3.726458 3.814477 2.793124 2.177823 35 H 6.067664 6.713538 6.204265 5.459752 3.890423 36 H 5.968349 5.267082 2.909330 2.193814 2.672327 37 H 9.666936 7.913521 6.563195 5.689703 6.816541 38 H 11.481298 9.846287 8.173447 7.352797 8.398442 39 H 13.641710 12.119768 10.246320 9.451099 10.383320 40 H 12.469273 11.511952 9.159478 8.424861 8.945180 41 H 10.031168 9.057566 6.731241 5.943812 6.505310 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773776 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990837 4.258808 2.993474 22 C 4.496930 5.669807 6.089221 5.470136 4.288867 23 C 6.443187 7.632935 8.229557 7.774556 6.664529 24 C 6.548689 7.633808 7.999288 7.380096 6.304282 25 C 7.851818 8.847345 9.090757 8.413259 7.412849 26 C 8.979892 10.010918 10.346685 9.736201 8.728449 27 C 10.203094 11.171016 11.414674 10.762282 9.809437 28 C 10.436160 11.302925 11.375514 10.633685 9.759844 29 C 9.488987 10.292197 10.250920 9.440888 8.607177 30 C 8.163736 9.024869 9.053250 8.259850 7.358779 31 C 11.795119 12.613644 12.624018 11.864159 11.041690 32 H 5.005560 5.248923 5.513554 5.407297 5.112089 33 H 4.298764 5.443526 6.359312 6.229806 5.252065 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950016 4.870999 4.861634 3.898284 2.685517 37 H 7.298821 8.492479 9.167834 8.784353 7.692201 38 H 9.029264 10.128545 10.602660 10.077378 9.028749 39 H 11.088503 12.080333 12.383944 11.772511 10.809193 40 H 9.900622 10.606018 10.423815 9.553128 8.808437 41 H 7.490999 8.284618 8.200123 7.335877 6.471765 42 H 4.057576 5.019978 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033163 4.736676 3.022747 2.510186 1.401663 27 C 7.229225 5.992357 4.407371 3.779618 2.422799 28 C 7.421197 6.335052 5.220267 4.269945 2.798288 29 C 6.471808 5.546465 4.968247 3.758878 2.422719 30 C 5.106322 4.161619 3.791415 2.479558 1.402105 31 C 8.800373 7.748970 6.625307 5.700066 4.228427 32 H 6.612668 7.826215 9.879506 10.032861 11.374716 33 H 4.664094 5.294521 6.644909 7.241357 8.686908 34 H 3.877926 4.602574 6.254225 6.589411 7.958678 35 H 6.017405 7.071570 9.156893 8.892205 9.919480 36 H 1.084896 2.090239 4.468540 3.875942 4.928141 37 H 4.850540 3.496397 1.081311 2.233823 2.940847 38 H 6.219157 4.854652 2.718947 2.747664 2.166344 39 H 8.166651 6.883729 5.063787 4.656661 3.406818 40 H 6.950089 6.186247 5.913349 4.627141 3.406991 41 H 4.470008 3.766173 4.061774 2.666666 2.147617 42 H 2.704528 3.907152 6.125398 5.930434 7.121788 43 H 2.774476 3.498906 5.240927 5.406963 6.719449 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416259 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454118 3.719678 32 H 12.514788 13.762919 13.980269 12.975086 11.647428 33 H 9.542537 10.893605 11.451543 10.755930 9.386300 34 H 8.972974 10.252518 10.626295 9.791807 8.445597 35 H 11.171548 12.191679 12.097092 10.955547 9.814606 36 H 6.257559 7.326547 7.312978 6.216650 4.919290 37 H 2.892373 4.226071 5.273721 5.306900 4.315686 38 H 1.084937 2.130276 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394714 3.874472 3.398520 2.147971 1.084222 42 H 8.324873 9.473238 9.583812 8.563329 7.278395 43 H 7.728802 8.978053 9.337703 8.526191 7.202040 31 32 33 34 35 31 C 0.000000 32 H 15.338840 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012838 5.207628 3.827110 0.000000 35 H 13.300734 6.174460 7.348735 4.269267 0.000000 36 H 8.629066 6.802466 5.446030 4.514027 5.833239 37 H 6.606353 10.720663 7.257672 7.001214 10.079049 38 H 4.580096 12.516878 9.272446 8.892831 11.458174 39 H 2.671814 14.649759 11.612904 11.070297 13.162539 40 H 2.675403 13.315032 11.383874 10.304229 11.068651 41 H 4.599145 10.896232 8.953745 7.886482 8.948059 42 H 10.905726 4.580045 3.836975 4.518338 6.150423 43 H 10.711544 5.130924 2.772922 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615611 2.223458 0.000000 39 H 8.329298 4.671249 2.453895 0.000000 40 H 6.537285 6.331613 4.959600 4.303347 0.000000 41 H 4.105417 4.795787 4.299968 4.959029 2.482000 42 H 2.687249 7.101652 8.496542 10.406160 8.900070 43 H 3.322579 6.073738 7.688821 9.800100 9.057570 41 42 43 41 H 0.000000 42 H 6.537918 0.000000 43 H 6.687876 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551797 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2351054326 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000063 -0.000037 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1390. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1717 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3208 998. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.93D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000379 -0.000000049 -0.000000049 2 9 -0.000000746 -0.000000159 0.000000377 3 9 -0.000000598 0.000000092 -0.000000106 4 8 -0.000000196 -0.000000021 -0.000000096 5 1 0.000000056 0.000000018 0.000000036 6 7 -0.000000570 0.000000391 -0.000000401 7 7 -0.000000759 0.000000384 -0.000000452 8 7 -0.000000424 0.000000312 -0.000000300 9 7 0.000000269 -0.000000101 0.000000009 10 7 0.000001119 -0.000000413 0.000000394 11 6 -0.000000744 0.000000522 -0.000000463 12 6 -0.000000447 0.000000356 -0.000000495 13 6 -0.000000280 0.000000262 -0.000000306 14 6 -0.000000165 0.000000213 -0.000000104 15 6 -0.000000434 0.000000105 0.000000089 16 6 -0.000000565 -0.000000026 0.000000074 17 6 -0.000000794 -0.000000259 0.000000197 18 6 -0.000000872 -0.000000080 0.000000259 19 6 -0.000000706 -0.000000004 0.000000288 20 6 -0.000000702 0.000000088 0.000000052 21 6 -0.000000109 -0.000000000 -0.000000069 22 6 0.000000145 0.000000082 -0.000000029 23 6 0.000000587 -0.000000048 0.000000041 24 6 0.000000456 -0.000000145 0.000000090 25 6 0.000000647 -0.000000184 0.000000134 26 6 0.000000901 -0.000000227 0.000000110 27 6 0.000001038 -0.000000272 0.000000238 28 6 0.000000892 -0.000000307 0.000000248 29 6 0.000000609 -0.000000252 0.000000216 30 6 0.000000500 -0.000000205 0.000000196 31 6 0.000001037 -0.000000390 0.000000243 32 1 -0.000000965 0.000000480 -0.000000456 33 1 -0.000000217 0.000000393 -0.000000423 34 1 -0.000000397 -0.000000026 0.000000126 35 1 -0.000001068 -0.000000178 0.000000391 36 1 -0.000000177 0.000000051 -0.000000057 37 1 0.000000779 -0.000000117 0.000000024 38 1 0.000001003 -0.000000183 0.000000104 39 1 0.000001227 -0.000000301 0.000000191 40 1 0.000000530 -0.000000306 0.000000270 41 1 0.000000294 -0.000000178 0.000000170 42 1 -0.000000381 0.000000315 -0.000000343 43 1 -0.000000153 0.000000366 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001227 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000033 Search for a local minimum. Step number 105 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 105 DE= -2.27D-11 DEPred=-1.06D-11 R= 2.15D+00 Trust test= 2.15D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 Eigenvalues --- 0.00083 0.00349 0.00463 0.00484 0.00865 Eigenvalues --- 0.01231 0.01514 0.01535 0.01707 0.01788 Eigenvalues --- 0.01821 0.01879 0.01952 0.02021 0.02057 Eigenvalues --- 0.02064 0.02082 0.02127 0.02133 0.02165 Eigenvalues --- 0.02170 0.02180 0.02201 0.02208 0.02289 Eigenvalues --- 0.02317 0.02355 0.02435 0.02485 0.02507 Eigenvalues --- 0.02569 0.03782 0.04663 0.04923 0.05190 Eigenvalues --- 0.05511 0.06135 0.06400 0.07253 0.07398 Eigenvalues --- 0.07843 0.08217 0.09478 0.12672 0.12912 Eigenvalues --- 0.15492 0.15578 0.15813 0.15907 0.15972 Eigenvalues --- 0.15993 0.16004 0.16007 0.16029 0.16118 Eigenvalues --- 0.16244 0.16638 0.19063 0.20570 0.22034 Eigenvalues --- 0.22659 0.22931 0.23148 0.23300 0.23677 Eigenvalues --- 0.23876 0.24391 0.24623 0.24801 0.24906 Eigenvalues --- 0.25067 0.25177 0.25555 0.25833 0.26103 Eigenvalues --- 0.27122 0.28449 0.31877 0.33677 0.34080 Eigenvalues --- 0.34395 0.34630 0.34970 0.35214 0.35323 Eigenvalues --- 0.35359 0.35398 0.35458 0.35550 0.35696 Eigenvalues --- 0.35880 0.35963 0.36371 0.36585 0.39624 Eigenvalues --- 0.40296 0.40778 0.41189 0.41768 0.42396 Eigenvalues --- 0.43196 0.43768 0.44589 0.45388 0.45651 Eigenvalues --- 0.46246 0.46491 0.46674 0.46947 0.49065 Eigenvalues --- 0.49468 0.50594 0.51514 0.52125 0.52240 Eigenvalues --- 0.53146 0.53994 0.54610 0.56026 0.56651 Eigenvalues --- 0.59937 0.66096 1.26348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.92525727D-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: 0.42393 0.57607 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 -0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 -0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 -0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 -0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 -0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 -0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 -0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 -0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 -0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 -0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 -0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 -0.00000 0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 -0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 -0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 -0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 -0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 -0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 -0.00000 0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 -0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 -0.00000 0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 0.00000 2.05023 R40 2.64881 -0.00000 -0.00000 0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 -0.00000 -0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 0.00000 2.04888 A1 1.55379 -0.00000 -0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 -0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 -0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 -0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 -0.00000 0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 -0.00000 0.00000 -0.00000 2.01235 A10 2.15040 0.00000 -0.00000 0.00000 0.00000 2.15040 A11 2.12041 0.00000 0.00000 -0.00000 0.00000 2.12041 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 -0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 -0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 -0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 -0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 -0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 -0.00000 0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 -0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 0.00000 2.09227 A28 2.12067 -0.00000 -0.00000 0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 -0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 0.00000 2.08259 A31 2.13207 -0.00000 -0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 -0.00000 0.00000 2.09041 A35 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 -0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 -0.00000 0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 -0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 -0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 0.00000 1.96466 A47 2.19018 -0.00000 -0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 -0.00000 0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 0.00000 2.10036 A51 2.23671 -0.00000 -0.00000 0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00008 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 -0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 -0.00000 0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 -0.00000 0.00000 -0.00000 2.10690 A59 2.10605 0.00000 -0.00000 0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 0.00000 2.07021 A61 2.09072 -0.00000 -0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 -0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 -0.00000 0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 -0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 -0.00000 0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 0.00000 2.10070 A73 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 -0.00000 0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 -0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 -0.00000 0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 -0.00000 0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 -0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 -0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 -0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 -0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 -0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 -0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 -0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 -0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 -0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 -0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 -0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 -0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 -0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 -0.00000 0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 -0.00000 0.00000 3.14065 D30 1.13665 0.00000 -0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 -0.00000 0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 -0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 -0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 -0.00000 0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 -0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 -0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 -0.00000 0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98403 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10804 0.00000 0.00000 -0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 -0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 -0.00000 0.00000 -1.94749 D48 1.20700 0.00000 0.00000 -0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 -0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 -0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 -0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 -0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 -0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 -0.00000 0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 -0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10156 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 -0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 -0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 -0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 -0.00000 0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 -0.00000 0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 -0.00000 0.00000 0.00814 D76 3.13783 -0.00000 -0.00000 0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00001 -0.00000 0.00001 -3.12293 D78 0.00676 0.00000 0.00000 -0.00000 0.00000 0.00676 D79 -3.06311 0.00000 0.00004 0.00000 0.00004 -3.06307 D80 0.07788 0.00000 0.00004 0.00000 0.00004 0.07792 D81 0.09097 0.00000 0.00004 0.00000 0.00004 0.09101 D82 -3.05123 0.00000 0.00004 0.00000 0.00004 -3.05118 D83 -3.13873 -0.00000 0.00000 -0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 -0.00000 0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D90 3.13939 0.00000 -0.00000 0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 -0.00000 0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13323 0.00000 -0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 -0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 -0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 -0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 -0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 -0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.357033D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184800 5.343186 7.723525 2 9 0 -0.332775 7.422837 1.451166 3 9 0 2.956455 10.172031 4.812075 4 8 0 2.719894 5.928275 5.038333 5 1 0 1.770028 5.751498 5.008542 6 7 0 5.165565 6.084200 1.616188 7 7 0 4.921301 8.146243 2.518977 8 7 0 4.750162 7.190527 3.460049 9 7 0 1.883257 7.714276 8.752760 10 7 0 -0.100702 9.169687 15.948712 11 6 0 5.167458 7.431752 1.436023 12 6 0 4.895172 5.971177 2.902124 13 6 0 4.418461 7.541082 4.817352 14 6 0 2.919768 7.320821 5.137692 15 6 0 2.017159 8.107175 4.122115 16 6 0 1.204389 7.406617 3.225046 17 6 0 0.443663 8.112375 2.303405 18 6 0 0.410588 9.510697 2.296936 19 6 0 1.250625 10.169611 3.163458 20 6 0 2.056179 9.500036 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205175 7.114602 7.599463 23 6 0 1.744224 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086593 6.428557 12.150749 27 6 0 0.735339 6.902411 13.404883 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734894 9.169365 12.537025 30 6 0 1.085689 8.685214 11.287147 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361691 7.901451 0.481395 33 1 0 4.795014 5.055299 3.466189 34 1 0 1.195820 6.324223 3.179035 35 1 0 -0.316385 10.018554 1.665166 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577281 4.609406 9.956270 38 1 0 1.227742 5.360878 12.019497 39 1 0 0.600384 6.214921 14.232783 40 1 0 0.596787 10.233725 12.693954 41 1 0 1.225627 9.366190 10.455145 42 1 0 4.677846 8.588589 4.957666 43 1 0 5.001610 6.923050 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071465 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661353 5.639523 4.209120 4.811281 7 N 6.514052 5.410069 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766688 4.205559 4.229006 10 N 9.355177 14.604253 11.592049 11.725992 11.613397 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566542 5.616407 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045321 2.347293 3.638119 2.787519 2.498044 17 C 6.330692 1.343365 4.104842 4.175088 3.827630 18 C 7.068510 2.372146 3.639330 5.067731 4.830369 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959778 23 C 1.694703 8.395689 6.633327 4.445370 4.352561 24 C 2.561587 8.533875 6.094022 4.903810 4.849484 25 C 3.994698 9.757135 7.091415 6.362677 6.285009 26 C 4.688753 10.839016 8.447847 7.314671 7.206707 27 C 6.067120 12.012621 9.458336 8.653702 8.537782 28 C 6.771413 12.215868 9.308773 9.142331 9.041470 29 C 6.317567 11.273267 8.100340 8.406858 8.332549 30 C 5.007655 10.017593 6.901953 7.022750 6.963900 31 C 8.196017 13.523872 10.550249 10.566912 10.458877 32 H 8.311787 5.796246 5.449357 5.624784 6.165825 33 H 5.002100 5.996646 5.601130 2.745878 3.466134 34 H 4.753199 2.555207 4.535667 2.436507 2.001205 35 H 8.051006 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159722 7.701147 5.218341 5.081490 38 H 4.401324 10.880097 8.836434 7.161362 7.042738 39 H 6.755793 12.872435 10.486159 9.439936 9.309643 40 H 7.151526 11.626068 8.227749 9.036206 8.973986 41 H 4.956442 9.342210 5.957297 6.587408 6.559563 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918033 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061620 16 C 4.475279 3.854998 3.560115 5.577736 12.911366 17 C 5.184797 4.482952 4.553412 6.620053 13.697031 18 C 5.900348 4.717793 5.056473 6.861016 13.665602 19 C 5.866121 4.240664 4.605395 6.137524 12.895297 20 C 5.215634 3.514260 3.595240 5.044302 12.108641 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990604 6.830284 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862569 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301927 10.508399 9.462062 3.719418 4.831976 27 C 12.620209 11.729123 10.728538 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182518 10.905689 10.120754 4.213867 3.512525 30 C 10.813792 9.585573 8.770743 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785432 13.146949 35 H 6.747838 5.627423 6.073651 7.770593 14.310374 36 H 6.292397 4.772207 4.192588 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147129 10.566954 9.434999 4.079185 5.631210 39 H 13.417765 12.633827 11.585520 5.824472 3.488062 40 H 12.681056 11.251185 10.572445 4.851354 3.494584 41 H 10.218695 8.839063 8.129405 2.461587 5.654825 42 H 4.204201 2.490411 2.050041 4.793422 11.998970 43 H 3.981910 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589397 2.570623 1.398610 17 C 4.850756 4.975855 4.737650 3.845886 2.404916 18 C 5.262223 5.745080 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621119 23 C 8.841169 7.195531 5.650441 4.743410 5.855086 24 C 9.039274 7.619399 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012343 6.164793 7.039774 26 C 11.509354 10.012569 8.131283 7.303398 8.254858 27 C 12.774095 11.334873 9.365841 8.561147 9.447979 28 C 13.040303 11.776569 9.626636 8.842445 9.595781 29 C 12.078873 10.971218 8.707084 7.933530 8.578063 30 C 10.736697 9.601394 7.367134 6.560580 7.248411 31 C 14.413015 13.184205 10.998362 10.236347 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067667 6.713542 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689704 6.816542 38 H 11.481281 9.846268 8.173425 7.352793 8.398451 39 H 13.641698 12.119754 10.246304 9.451097 10.383327 40 H 12.469287 11.511966 9.159497 8.424865 8.945172 41 H 10.031184 9.057582 6.731264 5.943816 6.505299 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258808 2.993474 22 C 4.496929 5.669807 6.089221 5.470136 4.288867 23 C 6.443188 7.632938 8.229560 7.774558 6.664530 24 C 6.548690 7.633809 7.999289 7.380097 6.304283 25 C 7.851818 8.847346 9.090758 8.413260 7.412850 26 C 8.979903 10.010933 10.346699 9.736211 8.728454 27 C 10.203103 11.171029 11.414687 10.762291 9.809442 28 C 10.436160 11.302925 11.375515 10.633686 9.759845 29 C 9.488976 10.292182 10.250907 9.440881 8.607175 30 C 8.163724 9.024853 9.053236 8.259841 7.358775 31 C 11.795117 12.613643 12.624018 11.864160 11.041692 32 H 5.005561 5.248925 5.513555 5.407298 5.112090 33 H 4.298771 5.443532 6.359317 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298823 8.492481 9.167836 8.784354 7.692202 38 H 9.029284 10.128572 10.602685 10.077394 9.028756 39 H 11.088518 12.080354 12.383965 11.772525 10.809200 40 H 9.900604 10.605993 10.423791 9.553114 8.808432 41 H 7.490976 8.284587 8.200094 7.335858 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106326 4.161620 3.791414 2.479557 1.402105 31 C 8.800373 7.748970 6.625305 5.700066 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644907 7.241356 8.686907 34 H 3.877925 4.602573 6.254226 6.589411 7.958678 35 H 6.017404 7.071569 9.156895 8.892207 9.919481 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854649 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950094 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125396 5.930432 7.121788 43 H 2.774476 3.498904 5.240924 5.406960 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454118 3.719678 32 H 12.514780 13.762912 13.980270 12.975094 11.647436 33 H 9.542527 10.893596 11.451542 10.755937 9.386308 34 H 8.972985 10.252526 10.626293 9.791795 8.445584 35 H 11.171566 12.191695 12.097092 10.955530 9.814588 36 H 6.257556 7.326545 7.312980 6.216655 4.919296 37 H 2.892374 4.226071 5.273719 5.306896 4.315682 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324859 9.473227 9.583813 8.563343 7.278410 43 H 7.728784 8.978038 9.337702 8.526205 7.202056 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012836 5.207629 3.827117 0.000000 35 H 13.300733 6.174462 7.348740 4.269267 0.000000 36 H 8.629067 6.802466 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001215 10.079051 38 H 4.580096 12.516863 9.272426 8.892852 11.458205 39 H 2.671814 14.649748 11.612889 11.070313 13.162564 40 H 2.675402 13.315045 11.383886 10.304209 11.068620 41 H 4.599145 10.896246 8.953760 7.886458 8.948023 42 H 10.905728 4.580045 3.836975 4.518339 6.150423 43 H 10.711544 5.130924 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223465 0.000000 39 H 8.329294 4.671250 2.453895 0.000000 40 H 6.537292 6.331608 4.959601 4.303347 0.000000 41 H 4.105427 4.795783 4.299968 4.959029 2.482000 42 H 2.687250 7.101650 8.496516 10.406142 8.900094 43 H 3.322580 6.073735 7.688787 9.800076 9.057595 41 42 43 41 H 0.000000 42 H 6.537947 0.000000 43 H 6.687908 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350425202 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000037 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1776. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2273 198. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1776. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2393 1531. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000325 0.000000026 0.000000119 2 9 -0.000000808 -0.000000240 0.000000301 3 9 -0.000000472 0.000000249 0.000000061 4 8 -0.000000147 0.000000097 -0.000000092 5 1 -0.000000015 -0.000000011 0.000000006 6 7 -0.000000591 0.000000433 -0.000000477 7 7 -0.000000693 0.000000371 -0.000000363 8 7 -0.000000460 0.000000372 -0.000000377 9 7 0.000000274 -0.000000263 -0.000000009 10 7 0.000001147 -0.000000443 0.000000302 11 6 -0.000000775 0.000000425 -0.000000440 12 6 -0.000000402 0.000000388 -0.000000413 13 6 -0.000000284 0.000000293 -0.000000298 14 6 -0.000000291 0.000000177 0.000000010 15 6 -0.000000380 -0.000000224 0.000000111 16 6 -0.000000458 0.000000005 0.000000175 17 6 -0.000000746 -0.000000170 0.000000279 18 6 -0.000001081 -0.000000518 0.000000077 19 6 -0.000000857 0.000000947 0.000000150 20 6 -0.000000542 -0.000000437 0.000000151 21 6 -0.000000145 -0.000000014 0.000000073 22 6 0.000000171 0.000000110 -0.000000027 23 6 0.000000622 -0.000000079 -0.000000103 24 6 0.000000520 -0.000000010 -0.000000071 25 6 0.000000630 -0.000000206 0.000000150 26 6 0.000000890 -0.000000217 0.000000109 27 6 0.000001013 -0.000000278 0.000000178 28 6 0.000000892 -0.000000320 0.000000250 29 6 0.000000644 -0.000000270 0.000000240 30 6 0.000000522 -0.000000213 0.000000159 31 6 0.000001014 -0.000000358 0.000000332 32 1 -0.000000963 0.000000487 -0.000000471 33 1 -0.000000212 0.000000364 -0.000000433 34 1 -0.000000403 -0.000000023 0.000000113 35 1 -0.000001063 -0.000000113 0.000000367 36 1 -0.000000189 -0.000000035 -0.000000057 37 1 0.000000795 -0.000000035 -0.000000024 38 1 0.000000975 -0.000000152 0.000000103 39 1 0.000001209 -0.000000296 0.000000182 40 1 0.000000548 -0.000000296 0.000000275 41 1 0.000000314 -0.000000192 0.000000201 42 1 -0.000000389 0.000000299 -0.000000359 43 1 -0.000000139 0.000000368 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001209 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000604 RMS 0.000000077 Search for a local minimum. Step number 106 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 106 DE= 2.96D-11 DEPred=-1.36D-11 R=-2.18D+00 Trust test=-2.18D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00084 0.00349 0.00436 0.00479 0.00869 Eigenvalues --- 0.01237 0.01512 0.01534 0.01708 0.01788 Eigenvalues --- 0.01823 0.01878 0.01967 0.02024 0.02060 Eigenvalues --- 0.02064 0.02080 0.02127 0.02133 0.02159 Eigenvalues --- 0.02170 0.02178 0.02201 0.02209 0.02275 Eigenvalues --- 0.02295 0.02348 0.02436 0.02486 0.02507 Eigenvalues --- 0.02568 0.03759 0.04666 0.04926 0.05158 Eigenvalues --- 0.05509 0.06133 0.06404 0.07245 0.07400 Eigenvalues --- 0.07842 0.08294 0.09483 0.12677 0.13050 Eigenvalues --- 0.15405 0.15575 0.15837 0.15902 0.15971 Eigenvalues --- 0.15993 0.16004 0.16008 0.16028 0.16119 Eigenvalues --- 0.16216 0.16623 0.19037 0.20599 0.22040 Eigenvalues --- 0.22642 0.22936 0.23178 0.23296 0.23677 Eigenvalues --- 0.23882 0.24380 0.24623 0.24820 0.24909 Eigenvalues --- 0.25067 0.25172 0.25561 0.25846 0.26072 Eigenvalues --- 0.27152 0.28463 0.31861 0.33605 0.34089 Eigenvalues --- 0.34398 0.34617 0.34969 0.35214 0.35323 Eigenvalues --- 0.35359 0.35397 0.35459 0.35551 0.35692 Eigenvalues --- 0.35888 0.35964 0.36403 0.36555 0.39633 Eigenvalues --- 0.40320 0.40739 0.41197 0.41766 0.42397 Eigenvalues --- 0.43269 0.43704 0.44630 0.45370 0.45585 Eigenvalues --- 0.46198 0.46514 0.46709 0.47006 0.48995 Eigenvalues --- 0.49574 0.50554 0.51587 0.52126 0.52178 Eigenvalues --- 0.53221 0.53995 0.54687 0.56063 0.56712 Eigenvalues --- 0.59943 0.66126 1.26331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.91435526D-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: 0.68972 0.31028 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 -0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 -0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 -0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 -0.00000 0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 -0.00000 0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 -0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 -0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 -0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 -0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 -0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 -0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 -0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 -0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 -0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 -0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 -0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 -0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 -0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 -0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 -0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 -0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 -0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 -0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 -0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 -0.00000 0.00000 0.00000 2.15040 A11 2.12041 0.00000 -0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 0.00000 -0.00000 0.00000 0.00000 1.92611 A13 2.21523 -0.00000 -0.00000 0.00000 -0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 -0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 -0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 -0.00000 0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 -0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 -0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 -0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 -0.00000 -0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 -0.00000 0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 -0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 -0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 -0.00000 0.00000 0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 -0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 -0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12875 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 -0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 -0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 -0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 -0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 -0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 -0.00000 0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 -0.00000 0.00000 2.23671 A52 2.00008 0.00000 -0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 -0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 0.00000 2.12456 A56 2.08105 0.00000 -0.00000 0.00000 -0.00000 2.08105 A57 2.07758 0.00000 -0.00000 0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 -0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 0.00000 2.09072 A62 2.10084 0.00000 -0.00000 0.00000 -0.00000 2.10084 A63 2.09162 -0.00000 -0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 -0.00000 0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 -0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 -0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 0.00000 2.10674 A71 2.07574 0.00000 -0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 -0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 -0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89653 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80278 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26633 D8 0.00282 0.00000 -0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 -0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 0.00000 -0.00509 D11 3.13597 0.00000 -0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 -0.00000 0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 -0.00000 -0.00000 0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 -0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 -0.00000 0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 -0.00000 0.00000 -0.00000 -3.13519 D18 3.10993 0.00000 -0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 -0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 -0.00000 0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 -0.00000 0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 0.00000 -0.01213 D29 3.14065 0.00000 -0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 -0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 -0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 -0.00000 -0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 -0.00000 -0.00000 -0.00000 1.98403 D42 -1.09575 -0.00000 -0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 -0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 -0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 -0.00000 0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 -0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94749 -0.00000 -0.00000 0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 -0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 -0.00000 0.00000 0.00000 2.23494 D50 -0.89375 -0.00000 -0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 -0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 -0.00000 0.00000 -0.00000 -0.03631 D53 -0.02399 0.00000 -0.00000 0.00000 -0.00000 -0.02399 D54 3.04532 0.00000 -0.00000 0.00000 0.00000 3.04532 D55 0.06257 -0.00000 -0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 -0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 -0.00000 0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 -0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 -0.00000 -0.00000 -0.00000 0.10156 D65 0.09642 -0.00000 -0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 -0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 -0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 -0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 -0.00000 -0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 0.00000 -0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 -0.00000 -0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 -0.00000 0.00000 -0.00000 0.00676 D79 -3.06307 -0.00000 -0.00001 0.00000 -0.00001 -3.06308 D80 0.07792 -0.00000 -0.00001 0.00000 -0.00001 0.07791 D81 0.09101 -0.00000 -0.00001 0.00000 -0.00001 0.09100 D82 -3.05118 -0.00000 -0.00001 0.00000 -0.00001 -3.05120 D83 -3.13873 0.00000 -0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 -0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 -0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 -0.00000 0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 -0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00583 0.00000 0.00000 -0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 -0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 -0.00000 0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 -0.00000 0.00000 -0.00000 0.00067 D104 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.298508D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184802 5.343187 7.723525 2 9 0 -0.332772 7.422829 1.451163 3 9 0 2.956447 10.172031 4.812076 4 8 0 2.719896 5.928275 5.038335 5 1 0 1.770030 5.751496 5.008540 6 7 0 5.165567 6.084204 1.616190 7 7 0 4.921301 8.146247 2.518978 8 7 0 4.750162 7.190530 3.460049 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100698 9.169687 15.948714 11 6 0 5.167459 7.431756 1.436024 12 6 0 4.895173 5.971181 2.902125 13 6 0 4.418460 7.541086 4.817353 14 6 0 2.919767 7.320821 5.137693 15 6 0 2.017157 8.107173 4.122114 16 6 0 1.204390 7.406613 3.225045 17 6 0 0.443663 8.112370 2.303403 18 6 0 0.410584 9.510691 2.296934 19 6 0 1.250619 10.169608 3.163456 20 6 0 2.056174 9.500034 4.038299 21 6 0 2.568444 7.838159 6.474820 22 6 0 2.205175 7.114603 7.599464 23 6 0 1.744225 5.491290 9.353241 24 6 0 1.633764 6.831454 9.734282 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086579 6.428556 12.150745 27 6 0 0.735327 6.902410 13.404880 28 6 0 0.556611 8.278248 13.604549 29 6 0 0.734910 9.169366 12.537029 30 6 0 1.085703 8.685216 11.287151 31 6 0 0.194131 8.770669 14.897387 32 1 0 5.361693 7.901454 0.481396 33 1 0 4.795015 5.055302 3.466190 34 1 0 1.195823 6.324219 3.179034 35 1 0 -0.316389 10.018546 1.665162 36 1 0 2.580947 8.914993 6.606243 37 1 0 1.577285 4.609406 9.956270 38 1 0 1.227716 5.360875 12.019491 39 1 0 0.600361 6.214918 14.232777 40 1 0 0.596813 10.233727 12.693961 41 1 0 1.225651 9.366192 10.455152 42 1 0 4.677843 8.588593 4.957666 43 1 0 5.001610 6.923055 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071465 0.000000 3 F 5.691196 5.447275 0.000000 4 O 2.799804 4.941687 4.256361 0.000000 5 H 2.776670 4.457585 4.581191 0.966635 0.000000 6 N 6.836199 5.661350 5.639524 4.209120 4.811279 7 N 6.514053 5.410069 3.636310 4.014067 4.675816 8 N 5.307633 5.470448 3.732926 2.864655 3.653741 9 N 2.602368 7.636036 4.766686 4.205559 4.229008 10 N 9.355177 14.604258 11.592046 11.725991 11.613400 11 C 7.265744 5.500259 4.878054 4.607349 5.208519 12 C 5.566541 5.616403 5.005368 3.049108 3.775150 13 C 4.273854 5.824038 3.009881 2.352681 3.202087 14 C 3.337325 4.917308 2.869977 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529039 16 C 5.045320 2.347293 3.638119 2.787519 2.498042 17 C 6.330692 1.343365 4.104842 4.175088 3.827628 18 C 7.068509 2.372146 3.639330 5.067731 4.830367 19 C 6.705316 3.603314 2.372299 4.864448 4.815998 20 C 5.556691 4.088412 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891751 2.394595 2.672378 22 C 1.775872 6.658662 4.204974 2.869093 2.959780 23 C 1.694702 8.395689 6.633325 4.445369 4.352562 24 C 2.561587 8.533877 6.094019 4.903809 4.849487 25 C 3.994698 9.757137 7.091413 6.362676 6.285011 26 C 4.688752 10.839013 8.447845 7.314670 7.206706 27 C 6.067120 12.012619 9.458334 8.653700 8.537783 28 C 6.771412 12.215872 9.308770 9.142330 9.041473 29 C 6.317567 11.273276 8.100337 8.406858 8.332554 30 C 5.007655 10.017602 6.901949 7.022750 6.963905 31 C 8.196017 13.523877 10.550247 10.566911 10.458880 32 H 8.311787 5.796245 5.449359 5.624786 6.165824 33 H 5.002099 5.996642 5.601130 2.745877 3.466131 34 H 4.753199 2.555207 4.535667 2.436508 2.001204 35 H 8.051006 2.604575 4.542915 6.109635 5.808531 36 H 3.763383 6.106649 2.222651 3.376111 3.635650 37 H 2.427480 9.159722 7.701144 5.218339 5.081491 38 H 4.401323 10.880088 8.836433 7.161360 7.042735 39 H 6.755792 12.872430 10.486157 9.439935 9.309642 40 H 7.151526 11.626082 8.227745 9.036206 8.973992 41 H 4.956443 9.342224 5.957293 6.587408 6.559570 42 H 4.939422 6.225820 2.343433 3.304142 4.062890 43 H 3.918033 6.718728 3.901163 2.532558 3.473099 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578029 14.374481 13.543066 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536797 12 C 1.318908 2.208709 1.348748 6.807345 14.331875 13 C 3.595569 2.429320 1.440551 4.684515 12.123627 14 C 4.355895 3.397813 2.486324 3.781253 11.376277 15 C 4.503837 3.317473 2.957681 4.649213 12.061621 16 C 4.475276 3.854999 3.560114 5.577738 12.911369 17 C 5.184795 4.482953 4.553411 6.620054 13.697034 18 C 5.900346 4.717794 5.056473 6.861017 13.665605 19 C 5.866121 4.240666 4.605396 6.137524 12.895298 20 C 5.215634 3.514262 3.595240 5.044301 12.108641 21 C 5.781669 4.612975 3.777322 2.381982 9.932368 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990604 6.830284 2.306854 7.773970 24 C 8.884562 8.037238 7.014761 1.343506 6.862568 25 C 10.305959 9.343188 8.376690 2.437962 5.390933 26 C 11.301928 10.508401 9.462063 3.719419 4.831976 27 C 12.620210 11.729125 10.728540 4.859947 3.508643 28 C 13.029852 11.914605 11.030859 5.061413 2.592649 29 C 12.182515 10.905686 10.120751 4.213867 3.512525 30 C 10.813790 9.585570 8.770739 2.828772 4.834504 31 C 14.433380 13.265031 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452478 33 H 2.149057 3.235289 2.135708 6.595173 14.025319 34 H 4.273050 4.199362 3.669167 5.785434 13.146953 35 H 6.747835 5.627424 6.073650 7.770595 14.310379 36 H 6.292396 4.772207 4.192588 2.556566 9.723058 37 H 9.198246 8.888475 7.676603 3.343990 7.714996 38 H 11.147132 10.566958 9.435003 4.079186 5.631210 39 H 13.417767 12.633829 11.585522 5.824472 3.488062 40 H 12.681052 11.251180 10.572440 4.851354 3.494584 41 H 10.218690 8.839058 8.129399 2.461586 5.654825 42 H 4.204201 2.490410 2.050041 4.793421 11.998969 43 H 3.981911 3.228107 2.077921 4.571243 11.838332 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194720 3.786002 2.563214 1.569858 0.000000 16 C 4.348234 3.973238 3.589397 2.570623 1.398610 17 C 4.850756 4.975852 4.737649 3.845886 2.404916 18 C 5.262223 5.745078 5.127857 4.377378 2.807529 19 C 5.081485 5.565776 4.436183 3.846980 2.400051 20 C 4.552989 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580595 2.571669 3.621119 23 C 8.841169 7.195530 5.650440 4.743409 5.855085 24 C 9.039273 7.619398 5.695113 4.798116 5.768092 25 C 10.400923 9.043797 7.012342 6.164792 7.039774 26 C 11.509355 10.012570 8.131285 7.303398 8.254856 27 C 12.774096 11.334873 9.365842 8.561146 9.447977 28 C 13.040302 11.776567 9.626635 8.842444 9.595781 29 C 12.078870 10.971214 8.707080 7.933530 8.578065 30 C 10.736694 9.601391 7.367129 6.560579 7.248413 31 C 14.413014 13.184204 10.998360 10.236346 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948037 33 H 3.147669 1.080293 2.854217 3.382758 4.178594 34 H 4.476451 3.726460 3.814477 2.793124 2.177823 35 H 6.067666 6.713540 6.204265 5.459752 3.890423 36 H 5.968350 5.267082 2.909330 2.193814 2.672326 37 H 9.666934 7.913518 6.563192 5.689703 6.816541 38 H 11.481284 9.846271 8.173430 7.352793 8.398448 39 H 13.641700 12.119756 10.246307 9.451096 10.383325 40 H 12.469283 11.511961 9.159490 8.424864 8.945176 41 H 10.031179 9.057577 6.731257 5.943815 6.505303 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773776 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764069 2.371308 1.375024 0.000000 20 C 2.401943 2.745117 2.395919 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993473 22 C 4.496930 5.669808 6.089221 5.470137 4.288866 23 C 6.443188 7.632937 8.229559 7.774557 6.664529 24 C 6.548691 7.633810 7.999289 7.380097 6.304282 25 C 7.851820 8.847347 9.090759 8.413260 7.412850 26 C 8.979900 10.010930 10.346696 9.736208 8.728452 27 C 10.203102 11.171027 11.414685 10.762289 9.809440 28 C 10.436162 11.302927 11.375517 10.633687 9.759845 29 C 9.488981 10.292189 10.250913 9.440884 8.607176 30 C 8.163729 9.024860 9.053242 8.259845 7.358777 31 C 11.795120 12.613646 12.624021 11.864162 11.041692 32 H 5.005561 5.248925 5.513556 5.407300 5.112091 33 H 4.298767 5.443528 6.359314 6.229809 5.252067 34 H 1.083405 2.128369 3.398280 3.845811 3.400638 35 H 3.401206 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898283 2.685515 37 H 7.298822 8.492480 9.167836 8.784354 7.692201 38 H 9.029278 10.128564 10.602678 10.077390 9.028753 39 H 11.088515 12.080349 12.383960 11.772522 10.809197 40 H 9.900612 10.606004 10.423801 9.553120 8.808435 41 H 7.490985 8.284599 8.200105 7.335865 6.471760 42 H 4.057577 5.019978 5.112656 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485818 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385756 0.000000 23 C 3.804265 2.433794 0.000000 24 C 3.537114 2.228034 1.397653 0.000000 25 C 4.811475 3.606976 2.551166 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471810 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479557 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664094 5.294520 6.644906 7.241354 8.686906 34 H 3.877926 4.602575 6.254226 6.589413 7.958680 35 H 6.017405 7.071570 9.156895 8.892208 9.919483 36 H 1.084896 2.090239 4.468539 3.875942 4.928141 37 H 4.850540 3.496397 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718948 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907151 6.125396 5.930432 7.121787 43 H 2.774475 3.498904 5.240923 5.406959 6.719445 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762913 13.980269 12.975092 11.647434 33 H 9.542527 10.893596 11.451540 10.755933 9.386304 34 H 8.972983 10.252525 10.626296 9.791801 8.445590 35 H 11.171562 12.191693 12.097096 10.955538 9.814597 36 H 6.257557 7.326546 7.312980 6.216654 4.919294 37 H 2.892373 4.226070 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394714 3.874472 3.398520 2.147971 1.084222 42 H 8.324862 9.473229 9.583811 8.563338 7.278405 43 H 7.728787 8.978040 9.337700 8.526199 7.202050 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012839 5.207628 3.827112 0.000000 35 H 13.300737 6.174462 7.348737 4.269267 0.000000 36 H 8.629067 6.802467 5.446030 4.514027 5.833238 37 H 6.606350 10.720661 7.257669 7.001216 10.079051 38 H 4.580096 12.516866 9.272430 8.892847 11.458197 39 H 2.671814 14.649750 11.612891 11.070310 13.162559 40 H 2.675402 13.315041 11.383881 10.304218 11.068634 41 H 4.599145 10.896242 8.953755 7.886468 8.948037 42 H 10.905726 4.580045 3.836975 4.518338 6.150423 43 H 10.711541 5.130924 2.772921 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546900 0.000000 38 H 6.615606 2.223462 0.000000 39 H 8.329295 4.671249 2.453895 0.000000 40 H 6.537291 6.331609 4.959600 4.303347 0.000000 41 H 4.105424 4.795784 4.299968 4.959029 2.482000 42 H 2.687250 7.101649 8.496522 10.406146 8.900086 43 H 3.322579 6.073734 7.688795 9.800081 9.057586 41 42 43 41 H 0.000000 42 H 6.537938 0.000000 43 H 6.687897 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2351209860 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000011 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3022. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1738 545. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1775. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3208 998. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000404 -0.000000058 -0.000000174 2 9 -0.000000733 -0.000000122 0.000000414 3 9 -0.000000704 0.000000035 -0.000000192 4 8 -0.000000018 0.000000071 -0.000000133 5 1 -0.000000120 -0.000000008 0.000000043 6 7 -0.000000606 0.000000439 -0.000000433 7 7 -0.000000704 0.000000400 -0.000000426 8 7 -0.000000450 0.000000348 -0.000000369 9 7 0.000000256 0.000000094 0.000000001 10 7 0.000001116 -0.000000403 0.000000407 11 6 -0.000000774 0.000000468 -0.000000427 12 6 -0.000000384 0.000000365 -0.000000458 13 6 -0.000000326 0.000000293 -0.000000373 14 6 -0.000000161 0.000000149 -0.000000169 15 6 -0.000000550 0.000000219 -0.000000065 16 6 -0.000000541 -0.000000034 0.000000129 17 6 -0.000000712 -0.000000042 0.000000236 18 6 -0.000000727 0.000000156 0.000000464 19 6 -0.000000855 -0.000000738 0.000000155 20 6 -0.000000676 0.000000343 0.000000008 21 6 -0.000000045 0.000000084 -0.000000215 22 6 0.000000127 -0.000000045 0.000000021 23 6 0.000000571 -0.000000122 0.000000110 24 6 0.000000471 -0.000000225 0.000000215 25 6 0.000000630 -0.000000152 0.000000115 26 6 0.000000877 -0.000000231 0.000000198 27 6 0.000001007 -0.000000204 0.000000225 28 6 0.000000873 -0.000000269 0.000000301 29 6 0.000000619 -0.000000307 0.000000302 30 6 0.000000495 -0.000000159 0.000000209 31 6 0.000001067 -0.000000430 0.000000149 32 1 -0.000000968 0.000000470 -0.000000442 33 1 -0.000000215 0.000000350 -0.000000419 34 1 -0.000000393 -0.000000050 0.000000118 35 1 -0.000000983 -0.000000236 0.000000456 36 1 -0.000000193 0.000000116 -0.000000016 37 1 0.000000754 -0.000000204 0.000000085 38 1 0.000001009 -0.000000247 0.000000084 39 1 0.000001227 -0.000000321 0.000000198 40 1 0.000000532 -0.000000287 0.000000261 41 1 0.000000310 -0.000000152 0.000000129 42 1 -0.000000394 0.000000325 -0.000000334 43 1 -0.000000113 0.000000323 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001227 RMS 0.000000440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000064 Search for a local minimum. Step number 107 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 107 DE= -3.77D-11 DEPred=-4.30D-12 R= 8.78D+00 Trust test= 8.78D+00 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00082 0.00345 0.00464 0.00483 0.00867 Eigenvalues --- 0.01230 0.01511 0.01536 0.01707 0.01788 Eigenvalues --- 0.01822 0.01878 0.01947 0.02021 0.02057 Eigenvalues --- 0.02064 0.02082 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02208 0.02290 Eigenvalues --- 0.02310 0.02352 0.02437 0.02486 0.02507 Eigenvalues --- 0.02570 0.03782 0.04665 0.04921 0.05186 Eigenvalues --- 0.05510 0.06144 0.06396 0.07263 0.07397 Eigenvalues --- 0.07834 0.08293 0.09476 0.12681 0.12938 Eigenvalues --- 0.15482 0.15579 0.15817 0.15905 0.15974 Eigenvalues --- 0.15994 0.16004 0.16007 0.16031 0.16120 Eigenvalues --- 0.16262 0.16633 0.19069 0.20546 0.22034 Eigenvalues --- 0.22649 0.22932 0.23151 0.23298 0.23677 Eigenvalues --- 0.23879 0.24392 0.24627 0.24797 0.24907 Eigenvalues --- 0.25068 0.25180 0.25552 0.25850 0.26109 Eigenvalues --- 0.27122 0.28446 0.31904 0.33641 0.34091 Eigenvalues --- 0.34391 0.34611 0.34974 0.35213 0.35322 Eigenvalues --- 0.35359 0.35401 0.35457 0.35550 0.35705 Eigenvalues --- 0.35881 0.35967 0.36318 0.36560 0.39593 Eigenvalues --- 0.40264 0.40810 0.41161 0.41790 0.42397 Eigenvalues --- 0.43261 0.43728 0.44587 0.45363 0.45614 Eigenvalues --- 0.46209 0.46478 0.46658 0.46948 0.49105 Eigenvalues --- 0.49350 0.50594 0.51504 0.52128 0.52240 Eigenvalues --- 0.53189 0.54021 0.54626 0.56006 0.56659 Eigenvalues --- 0.59932 0.66043 1.26348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.75702198D-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= 8.24405974D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 -0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12875 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 -0.00001 -0.00001 3.13038 D5 -2.89653 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80278 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26633 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98403 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10156 -0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06308 0.00000 0.00000 0.00005 0.00005 -3.06303 D80 0.07791 0.00000 0.00000 0.00005 0.00005 0.07796 D81 0.09100 0.00000 0.00000 0.00006 0.00006 0.09106 D82 -3.05120 0.00000 0.00000 0.00006 0.00006 -3.05114 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.108276D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184789 5.343186 7.723522 2 9 0 -0.332772 7.422858 1.451161 3 9 0 2.956468 10.172030 4.812077 4 8 0 2.719883 5.928275 5.038331 5 1 0 1.770016 5.751503 5.008539 6 7 0 5.165561 6.084189 1.616190 7 7 0 4.921305 8.146233 2.518980 8 7 0 4.750160 7.190516 3.460050 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100702 9.169684 15.948713 11 6 0 5.167460 7.431741 1.436025 12 6 0 4.895165 5.971167 2.902126 13 6 0 4.418459 7.541073 4.817354 14 6 0 2.919765 7.320820 5.137692 15 6 0 2.017161 8.107180 4.122114 16 6 0 1.204389 7.406627 3.225043 17 6 0 0.443668 8.112392 2.303402 18 6 0 0.410601 9.510713 2.296935 19 6 0 1.250641 10.169621 3.163458 20 6 0 2.056190 9.500041 4.038300 21 6 0 2.568444 7.838158 6.474820 22 6 0 2.205171 7.114602 7.599463 23 6 0 1.744216 5.491290 9.353240 24 6 0 1.633762 6.831453 9.734282 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086638 6.428561 12.150760 27 6 0 0.735384 6.902414 13.404894 28 6 0 0.556609 8.278246 13.604549 29 6 0 0.734850 9.169360 12.537015 30 6 0 1.085645 8.685210 11.287138 31 6 0 0.194128 8.770667 14.897387 32 1 0 5.361697 7.901439 0.481398 33 1 0 4.795002 5.055288 3.466190 34 1 0 1.195813 6.324234 3.179032 35 1 0 -0.316368 10.018575 1.665163 36 1 0 2.580953 8.914992 6.606243 37 1 0 1.577266 4.609406 9.956267 38 1 0 1.227826 5.360885 12.019516 39 1 0 0.600465 6.214927 14.232802 40 1 0 0.596707 10.233717 12.693937 41 1 0 1.225549 9.366183 10.455128 42 1 0 4.677850 8.588578 4.957669 43 1 0 5.001604 6.923037 5.505286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071469 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941688 4.256362 0.000000 5 H 2.776669 4.457588 4.581192 0.966635 0.000000 6 N 6.836197 5.661355 5.639523 4.209120 4.811282 7 N 6.514051 5.410068 3.636308 4.014066 4.675816 8 N 5.307632 5.470450 3.732925 2.864654 3.653743 9 N 2.602368 7.636037 4.766689 4.205559 4.229006 10 N 9.355176 14.604256 11.592052 11.725992 11.613396 11 C 7.265742 5.500261 4.878052 4.607347 5.208520 12 C 5.566540 5.616408 5.005368 3.049109 3.775154 13 C 4.273852 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542897 3.622771 2.371065 2.465948 2.529041 16 C 5.045324 2.347293 3.638119 2.787519 2.498045 17 C 6.330696 1.343365 4.104842 4.175088 3.827631 18 C 7.068513 2.372146 3.639330 5.067732 4.830370 19 C 6.705319 3.603313 2.372298 4.864446 4.815999 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891753 2.394595 2.672376 22 C 1.775872 6.658663 4.204977 2.869093 2.959777 23 C 1.694703 8.395695 6.633328 4.445371 4.352562 24 C 2.561587 8.533881 6.094022 4.903810 4.849485 25 C 3.994698 9.757141 7.091417 6.362677 6.285009 26 C 4.688753 10.839039 8.447845 7.314672 7.206714 27 C 6.067120 12.012641 9.458335 8.653702 8.537788 28 C 6.771412 12.215872 9.308775 9.142331 9.041469 29 C 6.317566 11.273254 8.100346 8.406858 8.332543 30 C 5.007654 10.017579 6.901958 7.022749 6.963892 31 C 8.196017 13.523876 10.550252 10.566911 10.458876 32 H 8.311785 5.796245 5.449357 5.624784 6.165826 33 H 5.002097 5.996649 5.601130 2.745879 3.466135 34 H 4.753202 2.555208 4.535667 2.436507 2.001207 35 H 8.051010 2.604575 4.542914 6.109635 5.808534 36 H 3.763383 6.106647 2.222654 3.376111 3.635648 37 H 2.427481 9.159727 7.701147 5.218341 5.081491 38 H 4.401324 10.880135 8.836430 7.161362 7.042751 39 H 6.755793 12.872467 10.486157 9.439937 9.309653 40 H 7.151525 11.626043 8.227758 9.036205 8.973975 41 H 4.956441 9.342178 5.957306 6.587407 6.559549 42 H 4.939420 6.225821 2.343432 3.304142 4.062891 43 H 3.918029 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948118 6.042039 0.000000 10 N 15.578030 14.374483 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807345 14.331875 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781254 11.376278 15 C 4.503839 3.317472 2.957682 4.649214 12.061622 16 C 4.475280 3.854998 3.560116 5.577739 12.911368 17 C 5.184799 4.482952 4.553413 6.620056 13.697034 18 C 5.900350 4.717793 5.056474 6.861019 13.665606 19 C 5.866122 4.240664 4.605395 6.137526 12.895300 20 C 5.215635 3.514260 3.595240 5.044303 12.108644 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754643 5.852603 4.859781 1.339154 8.902269 23 C 8.480511 7.990602 6.830282 2.306854 7.773968 24 C 8.884561 8.037237 7.014760 1.343506 6.862568 25 C 10.305959 9.343187 8.376689 2.437962 5.390933 26 C 11.301918 10.508390 9.462051 3.719417 4.831975 27 C 12.620201 11.729115 10.728529 4.859946 3.508642 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182524 10.905697 10.120762 4.213869 3.512525 30 C 10.813799 9.585582 8.770751 2.828774 4.834504 31 C 14.433381 13.265033 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452480 33 H 2.149057 3.235289 2.135708 6.595173 14.025319 34 H 4.273054 4.199362 3.669169 5.785434 13.146951 35 H 6.747839 5.627423 6.073652 7.770597 14.310378 36 H 6.292398 4.772207 4.192589 2.556567 9.723060 37 H 9.198246 8.888475 7.676602 3.343991 7.714993 38 H 11.147112 10.566936 9.434979 4.079182 5.631210 39 H 13.417753 12.633813 11.585505 5.824471 3.488062 40 H 12.681067 11.251200 10.572459 4.851357 3.494584 41 H 10.218708 8.839080 8.129423 2.461591 5.654825 42 H 4.204201 2.490411 2.050041 4.793420 11.998971 43 H 3.981910 3.228107 2.077921 4.571241 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563214 1.569858 0.000000 16 C 4.348235 3.973242 3.589398 2.570623 1.398610 17 C 4.850757 4.975856 4.737650 3.845886 2.404916 18 C 5.262224 5.745082 5.127857 4.377378 2.807529 19 C 5.081484 5.565777 4.436182 3.846978 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580594 2.571670 3.621121 23 C 8.841167 7.195529 5.650438 4.743410 5.855089 24 C 9.039272 7.619397 5.695111 4.798117 5.768094 25 C 10.400923 9.043796 7.012341 6.164793 7.039776 26 C 11.509345 10.012558 8.131271 7.303397 8.254865 27 C 12.774087 11.334864 9.365830 8.561145 9.447985 28 C 13.040302 11.776568 9.626635 8.842445 9.595783 29 C 12.078880 10.971224 8.707093 7.933533 8.578060 30 C 10.736704 9.601401 7.367144 6.560582 7.248407 31 C 14.413016 13.184204 10.998361 10.236347 10.948524 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178598 34 H 4.476452 3.726465 3.814478 2.793124 2.177823 35 H 6.067667 6.713544 6.204265 5.459752 3.890423 36 H 5.968351 5.267084 2.909331 2.193814 2.672325 37 H 9.666933 7.913517 6.563191 5.689704 6.816545 38 H 11.481265 9.846249 8.173402 7.352789 8.398461 39 H 13.641686 12.119740 10.246288 9.451094 10.383337 40 H 12.469299 11.511978 9.159513 8.424868 8.945166 41 H 10.031198 9.057596 6.731285 5.943820 6.505290 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496931 5.669809 6.089223 5.470138 4.288868 23 C 6.443192 7.632943 8.229565 7.774561 6.664532 24 C 6.548693 7.633814 7.999294 7.380101 6.304285 25 C 7.851822 8.847351 9.090763 8.413264 7.412853 26 C 8.979917 10.010952 10.346717 9.736223 8.728460 27 C 10.203115 11.171046 11.414704 10.762302 9.809448 28 C 10.436162 11.302928 11.375519 10.633690 9.759848 29 C 9.488969 10.292172 10.250898 9.440876 8.607174 30 C 8.163715 9.024842 9.053225 8.259835 7.358773 31 C 11.795120 12.613646 12.624022 11.864164 11.041695 32 H 5.005560 5.248925 5.513555 5.407298 5.112090 33 H 4.298773 5.443534 6.359319 6.229811 5.252069 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298826 8.492485 9.167840 8.784358 7.692204 38 H 9.029306 10.128601 10.602713 10.077412 9.028765 39 H 11.088537 12.080379 12.383990 11.772541 10.809208 40 H 9.900589 10.605973 10.423772 9.553103 8.808429 41 H 7.490957 8.284562 8.200070 7.335843 6.471750 42 H 4.057577 5.019979 5.112657 4.179073 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433795 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736673 3.022748 2.510185 1.401663 27 C 7.229222 5.992356 4.407371 3.779617 2.422798 28 C 7.421199 6.335052 5.220265 4.269945 2.798287 29 C 6.471814 5.546467 4.968244 3.758878 2.422719 30 C 5.106329 4.161622 3.791412 2.479557 1.402105 31 C 8.800374 7.748970 6.625304 5.700065 4.228426 32 H 6.612668 7.826214 9.879503 10.032858 11.374715 33 H 4.664095 5.294520 6.644904 7.241353 8.686904 34 H 3.877925 4.602575 6.254229 6.589415 7.958681 35 H 6.017404 7.071571 9.156901 8.892212 9.919487 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233822 2.940845 38 H 6.219147 4.854647 2.718951 2.747662 2.166344 39 H 8.166646 6.883727 5.063788 4.656661 3.406818 40 H 6.950098 6.186251 5.913345 4.627141 3.406991 41 H 4.470020 3.766178 4.061769 2.666666 2.147617 42 H 2.704528 3.907150 6.125394 5.930430 7.121786 43 H 2.774475 3.498902 5.240919 5.406955 6.719443 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514772 13.762906 13.980270 12.975101 11.647443 33 H 9.542515 10.893586 11.451539 10.755942 9.386314 34 H 8.972999 10.252538 10.626295 9.791787 8.445574 35 H 11.171587 12.191715 12.097097 10.955518 9.814575 36 H 6.257554 7.326544 7.312981 6.216659 4.919300 37 H 2.892375 4.226071 5.273716 5.306892 4.315679 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324845 9.473215 9.583813 8.563355 7.278423 43 H 7.728764 8.978021 9.337700 8.526217 7.202069 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870289 4.163016 0.000000 34 H 12.012837 5.207628 3.827120 0.000000 35 H 13.300738 6.174463 7.348742 4.269267 0.000000 36 H 8.629069 6.802467 5.446031 4.514025 5.833236 37 H 6.606347 10.720660 7.257668 7.001219 10.079056 38 H 4.580096 12.516848 9.272406 8.892875 11.458238 39 H 2.671814 14.649737 11.612874 11.070331 13.162594 40 H 2.675402 13.315058 11.383897 10.304193 11.068597 41 H 4.599145 10.896260 8.953773 7.886438 8.947994 42 H 10.905728 4.580045 3.836974 4.518339 6.150423 43 H 10.711542 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615598 2.223471 0.000000 39 H 8.329291 4.671251 2.453896 0.000000 40 H 6.537299 6.331603 4.959601 4.303347 0.000000 41 H 4.105436 4.795778 4.299968 4.959029 2.482000 42 H 2.687251 7.101649 8.496490 10.406123 8.900115 43 H 3.322580 6.073732 7.688752 9.800051 9.057617 41 42 43 41 H 0.000000 42 H 6.537974 0.000000 43 H 6.687936 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349510730 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000046 0.000027 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1703 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3299 3198. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000386 -0.000000020 -0.000000086 2 9 -0.000000768 -0.000000174 0.000000374 3 9 -0.000000534 0.000000182 0.000000008 4 8 -0.000000125 0.000000138 -0.000000117 5 1 -0.000000041 -0.000000018 0.000000023 6 7 -0.000000616 0.000000433 -0.000000479 7 7 -0.000000706 0.000000394 -0.000000345 8 7 -0.000000468 0.000000388 -0.000000407 9 7 0.000000231 -0.000000033 0.000000075 10 7 0.000001127 -0.000000423 0.000000360 11 6 -0.000000758 0.000000393 -0.000000428 12 6 -0.000000385 0.000000387 -0.000000415 13 6 -0.000000278 0.000000307 -0.000000337 14 6 -0.000000177 0.000000021 -0.000000174 15 6 -0.000000504 0.000000034 0.000000026 16 6 -0.000000508 -0.000000065 0.000000152 17 6 -0.000000698 -0.000000130 0.000000268 18 6 -0.000000902 -0.000000084 0.000000287 19 6 -0.000000822 -0.000000057 0.000000176 20 6 -0.000000689 0.000000020 -0.000000007 21 6 -0.000000108 0.000000126 0.000000007 22 6 0.000000138 -0.000000066 0.000000002 23 6 0.000000580 -0.000000093 0.000000058 24 6 0.000000515 -0.000000099 -0.000000008 25 6 0.000000632 -0.000000193 0.000000124 26 6 0.000000884 -0.000000227 0.000000155 27 6 0.000001013 -0.000000329 0.000000162 28 6 0.000000883 -0.000000294 0.000000263 29 6 0.000000657 -0.000000256 0.000000207 30 6 0.000000510 -0.000000162 0.000000179 31 6 0.000001026 -0.000000359 0.000000323 32 1 -0.000000969 0.000000481 -0.000000451 33 1 -0.000000207 0.000000364 -0.000000443 34 1 -0.000000392 -0.000000030 0.000000112 35 1 -0.000001039 -0.000000185 0.000000395 36 1 -0.000000189 0.000000048 -0.000000029 37 1 0.000000785 -0.000000113 0.000000024 38 1 0.000000976 -0.000000193 0.000000088 39 1 0.000001205 -0.000000315 0.000000195 40 1 0.000000551 -0.000000278 0.000000275 41 1 0.000000327 -0.000000180 0.000000181 42 1 -0.000000402 0.000000308 -0.000000341 43 1 -0.000000142 0.000000349 -0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001205 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000022 Search for a local minimum. Step number 108 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 108 DE= -5.00D-12 DEPred=-7.11D-12 R= 7.04D-01 Trust test= 7.04D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00086 0.00350 0.00444 0.00480 0.00870 Eigenvalues --- 0.01235 0.01512 0.01534 0.01705 0.01788 Eigenvalues --- 0.01822 0.01878 0.01962 0.02023 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02160 Eigenvalues --- 0.02170 0.02179 0.02201 0.02208 0.02281 Eigenvalues --- 0.02296 0.02350 0.02439 0.02486 0.02507 Eigenvalues --- 0.02569 0.03768 0.04674 0.04925 0.05164 Eigenvalues --- 0.05513 0.06140 0.06415 0.07294 0.07452 Eigenvalues --- 0.07825 0.08293 0.09483 0.12649 0.12793 Eigenvalues --- 0.15421 0.15585 0.15835 0.15904 0.15975 Eigenvalues --- 0.15993 0.16004 0.16007 0.16033 0.16122 Eigenvalues --- 0.16240 0.16595 0.19088 0.20629 0.22038 Eigenvalues --- 0.22646 0.22938 0.23133 0.23307 0.23678 Eigenvalues --- 0.23883 0.24391 0.24632 0.24808 0.24908 Eigenvalues --- 0.25068 0.25174 0.25558 0.25848 0.26087 Eigenvalues --- 0.27153 0.28467 0.31926 0.33675 0.34144 Eigenvalues --- 0.34406 0.34621 0.34975 0.35213 0.35321 Eigenvalues --- 0.35359 0.35403 0.35458 0.35550 0.35704 Eigenvalues --- 0.35880 0.35966 0.36361 0.36575 0.39648 Eigenvalues --- 0.40370 0.40759 0.41165 0.41788 0.42393 Eigenvalues --- 0.43160 0.43705 0.44627 0.45371 0.45632 Eigenvalues --- 0.46212 0.46469 0.46682 0.46922 0.49098 Eigenvalues --- 0.49449 0.50578 0.51556 0.52143 0.52317 Eigenvalues --- 0.53125 0.54023 0.54604 0.56056 0.56712 Eigenvalues --- 0.59977 0.66366 1.26353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-8.69450153D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.58679987D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 -0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40450 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98403 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10156 D65 0.09642 0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 -0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00001 -0.00001 0.00676 D79 -3.06303 -0.00000 0.00000 -0.00007 -0.00007 -3.06310 D80 0.07796 -0.00000 0.00000 -0.00007 -0.00007 0.07789 D81 0.09106 -0.00000 0.00000 -0.00008 -0.00008 0.09098 D82 -3.05114 -0.00000 0.00000 -0.00008 -0.00008 -3.05122 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13939 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00001 0.00001 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.132533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184808 5.343186 7.723526 2 9 0 -0.332773 7.422817 1.451166 3 9 0 2.956440 10.172032 4.812074 4 8 0 2.719902 5.928275 5.038335 5 1 0 1.770037 5.751494 5.008543 6 7 0 5.165568 6.084211 1.616188 7 7 0 4.921299 8.146253 2.518977 8 7 0 4.750162 7.190536 3.460048 9 7 0 1.883258 7.714275 8.752761 10 7 0 -0.100699 9.169690 15.948712 11 6 0 5.167457 7.431763 1.436022 12 6 0 4.895176 5.971187 2.902124 13 6 0 4.418461 7.541091 4.817352 14 6 0 2.919769 7.320822 5.137693 15 6 0 2.017156 8.107171 4.122114 16 6 0 1.204391 7.406607 3.225046 17 6 0 0.443660 8.112360 2.303405 18 6 0 0.410577 9.510682 2.296935 19 6 0 1.250611 10.169601 3.163456 20 6 0 2.056168 9.500032 4.038299 21 6 0 2.568445 7.838159 6.474821 22 6 0 2.205178 7.114602 7.599464 23 6 0 1.744230 5.491289 9.353242 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310650 11.076049 26 6 0 1.086554 6.428554 12.150740 27 6 0 0.735301 6.902409 13.404874 28 6 0 0.556611 8.278249 13.604548 29 6 0 0.734934 9.169369 12.537034 30 6 0 1.085728 8.685218 11.287157 31 6 0 0.194131 8.770671 14.897386 32 1 0 5.361688 7.901462 0.481394 33 1 0 4.795021 5.055308 3.466188 34 1 0 1.195827 6.324213 3.179036 35 1 0 -0.316398 10.018534 1.665163 36 1 0 2.580946 8.914993 6.606243 37 1 0 1.577293 4.609404 9.956272 38 1 0 1.227670 5.360871 12.019481 39 1 0 0.600315 6.214916 14.232767 40 1 0 0.596857 10.233732 12.693970 41 1 0 1.225695 9.366195 10.455161 42 1 0 4.677841 8.588599 4.957665 43 1 0 5.001614 6.923062 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071462 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941686 4.256362 0.000000 5 H 2.776668 4.457584 4.581191 0.966635 0.000000 6 N 6.836200 5.661347 5.639523 4.209120 4.811279 7 N 6.514054 5.410070 3.636309 4.014068 4.675817 8 N 5.307635 5.470447 3.732926 2.864655 3.653742 9 N 2.602368 7.636035 4.766687 4.205559 4.229007 10 N 9.355178 14.604256 11.592045 11.725992 11.613399 11 C 7.265746 5.500258 4.878053 4.607349 5.208519 12 C 5.566543 5.616401 5.005368 3.049108 3.775151 13 C 4.273855 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529039 16 C 5.045319 2.347293 3.638119 2.787518 2.498042 17 C 6.330690 1.343365 4.104842 4.175087 3.827628 18 C 7.068508 2.372146 3.639330 5.067731 4.830367 19 C 6.705315 3.603313 2.372298 4.864446 4.815996 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891752 2.394595 2.672378 22 C 1.775872 6.658661 4.204976 2.869093 2.959779 23 C 1.694703 8.395686 6.633327 4.445370 4.352561 24 C 2.561587 8.533875 6.094021 4.903810 4.849485 25 C 3.994698 9.757135 7.091414 6.362677 6.285010 26 C 4.688753 10.839001 8.447848 7.314671 7.206702 27 C 6.067121 12.012608 9.458336 8.653701 8.537779 28 C 6.771413 12.215870 9.308771 9.142331 9.041472 29 C 6.317568 11.273283 8.100335 8.406858 8.332556 30 C 5.007655 10.017610 6.901948 7.022750 6.963908 31 C 8.196018 13.523875 10.550246 10.566912 10.458879 32 H 8.311788 5.796244 5.449357 5.624786 6.165825 33 H 5.002101 5.996639 5.601130 2.745876 3.466130 34 H 4.753197 2.555207 4.535667 2.436507 2.001204 35 H 8.051004 2.604575 4.542915 6.109634 5.808531 36 H 3.763383 6.106650 2.222653 3.376111 3.635650 37 H 2.427481 9.159720 7.701146 5.218340 5.081490 38 H 4.401324 10.880069 8.836439 7.161362 7.042728 39 H 6.755793 12.872413 10.486160 9.439936 9.309636 40 H 7.151527 11.626096 8.227742 9.036206 8.973996 41 H 4.956443 9.342242 5.957289 6.587409 6.559576 42 H 4.939423 6.225820 2.343433 3.304142 4.062891 43 H 3.918036 6.718728 3.901164 2.532558 3.473099 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042041 0.000000 10 N 15.578030 14.374480 13.543066 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536796 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123627 14 C 4.355895 3.397813 2.486324 3.781253 11.376277 15 C 4.503835 3.317473 2.957681 4.649213 12.061620 16 C 4.475274 3.854999 3.560114 5.577737 12.911368 17 C 5.184792 4.482953 4.553410 6.620054 13.697033 18 C 5.900343 4.717794 5.056472 6.861017 13.665603 19 C 5.866117 4.240665 4.605394 6.137524 12.895296 20 C 5.215632 3.514261 3.595239 5.044302 12.108640 21 C 5.781669 4.612976 3.777322 2.381982 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480514 7.990606 6.830286 2.306854 7.773971 24 C 8.884564 8.037240 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390934 26 C 11.301935 10.508408 9.462070 3.719419 4.831976 27 C 12.620215 11.729130 10.728546 4.859947 3.508643 28 C 13.029853 11.914605 11.030860 5.061413 2.592649 29 C 12.182512 10.905681 10.120747 4.213866 3.512525 30 C 10.813786 9.585565 8.770734 2.828771 4.834504 31 C 14.433381 13.265031 12.412371 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452478 33 H 2.149057 3.235289 2.135708 6.595174 14.025321 34 H 4.273048 4.199363 3.669166 5.785433 13.146952 35 H 6.747832 5.627424 6.073649 7.770594 14.310376 36 H 6.292396 4.772207 4.192588 2.556566 9.723056 37 H 9.198248 8.888477 7.676605 3.343991 7.714999 38 H 11.147142 10.566969 9.435016 4.079188 5.631210 39 H 13.417775 12.633837 11.585532 5.824473 3.488062 40 H 12.681045 11.251171 10.572431 4.851352 3.494584 41 H 10.218683 8.839048 8.129389 2.461584 5.654824 42 H 4.204201 2.490410 2.050041 4.793421 11.998968 43 H 3.981911 3.228106 2.077921 4.571245 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786001 2.563214 1.569858 0.000000 16 C 4.348233 3.973236 3.589396 2.570623 1.398610 17 C 4.850754 4.975850 4.737649 3.845886 2.404916 18 C 5.262222 5.745076 5.127857 4.377378 2.807529 19 C 5.081482 5.565773 4.436182 3.846979 2.400049 20 C 4.552987 4.669432 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431361 22 C 6.845708 5.532495 3.580596 2.571670 3.621120 23 C 8.841171 7.195533 5.650443 4.743410 5.855085 24 C 9.039275 7.619400 5.695115 4.798117 5.768092 25 C 10.400925 9.043799 7.012344 6.164793 7.039773 26 C 11.509361 10.012577 8.131293 7.303400 8.254854 27 C 12.774100 11.334880 9.365849 8.561148 9.447975 28 C 13.040302 11.776569 9.626636 8.842444 9.595781 29 C 12.078866 10.971211 8.707075 7.933528 8.578067 30 C 10.736690 9.601387 7.367124 6.560578 7.248415 31 C 14.413014 13.184205 10.998360 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382758 4.178593 34 H 4.476450 3.726458 3.814477 2.793124 2.177823 35 H 6.067664 6.713538 6.204265 5.459752 3.890423 36 H 5.968350 5.267082 2.909330 2.193814 2.672327 37 H 9.666936 7.913520 6.563194 5.689704 6.816542 38 H 11.481295 9.846284 8.173444 7.352797 8.398444 39 H 13.641708 12.119765 10.246318 9.451099 10.383321 40 H 12.469275 11.511954 9.159481 8.424861 8.945179 41 H 10.031171 9.057568 6.731245 5.943812 6.505308 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773776 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990837 4.258808 2.993474 22 C 4.496930 5.669807 6.089221 5.470136 4.288867 23 C 6.443187 7.632936 8.229558 7.774556 6.664529 24 C 6.548690 7.633809 7.999288 7.380096 6.304283 25 C 7.851819 8.847346 9.090758 8.413259 7.412850 26 C 8.979894 10.010921 10.346688 9.736202 8.728450 27 C 10.203096 11.171019 11.414677 10.762283 9.809438 28 C 10.436161 11.302926 11.375515 10.633686 9.759844 29 C 9.488985 10.292195 10.250919 9.440888 8.607177 30 C 8.163734 9.024867 9.053248 8.259849 7.358778 31 C 11.795119 12.613644 12.624019 11.864160 11.041691 32 H 5.005560 5.248924 5.513554 5.407297 5.112089 33 H 4.298764 5.443525 6.359312 6.229806 5.252065 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950016 4.870999 4.861634 3.898284 2.685517 37 H 7.298821 8.492479 9.167834 8.784353 7.692201 38 H 9.029267 10.128549 10.602664 10.077381 9.028751 39 H 11.088506 12.080336 12.383948 11.772514 10.809194 40 H 9.900619 10.606015 10.423812 9.553126 8.808437 41 H 7.490995 8.284613 8.200119 7.335875 6.471764 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033163 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422799 28 C 7.421197 6.335052 5.220267 4.269945 2.798288 29 C 6.471809 5.546465 4.968247 3.758878 2.422719 30 C 5.106323 4.161619 3.791415 2.479558 1.402105 31 C 8.800373 7.748970 6.625307 5.700066 4.228427 32 H 6.612668 7.826215 9.879506 10.032861 11.374716 33 H 4.664094 5.294521 6.644909 7.241357 8.686908 34 H 3.877926 4.602574 6.254225 6.589412 7.958679 35 H 6.017405 7.071570 9.156893 8.892206 9.919481 36 H 1.084896 2.090239 4.468540 3.875942 4.928141 37 H 4.850540 3.496397 1.081311 2.233823 2.940847 38 H 6.219156 4.854652 2.718947 2.747663 2.166344 39 H 8.166651 6.883729 5.063787 4.656661 3.406818 40 H 6.950090 6.186247 5.913349 4.627141 3.406991 41 H 4.470009 3.766173 4.061773 2.666666 2.147617 42 H 2.704528 3.907151 6.125398 5.930433 7.121788 43 H 2.774476 3.498905 5.240927 5.406962 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514786 13.762918 13.980269 12.975088 11.647430 33 H 9.542535 10.893603 11.451542 10.755931 9.386301 34 H 8.972976 10.252519 10.626295 9.791806 8.445595 35 H 11.171552 12.191683 12.097093 10.955545 9.814604 36 H 6.257559 7.326547 7.312979 6.216651 4.919291 37 H 2.892373 4.226071 5.273721 5.306899 4.315686 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324870 9.473236 9.583812 8.563331 7.278398 43 H 7.728799 8.978050 9.337702 8.526193 7.202042 31 32 33 34 35 31 C 0.000000 32 H 15.338840 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012838 5.207628 3.827110 0.000000 35 H 13.300734 6.174460 7.348735 4.269267 0.000000 36 H 8.629066 6.802466 5.446030 4.514027 5.833239 37 H 6.606352 10.720662 7.257671 7.001215 10.079049 38 H 4.580096 12.516876 9.272443 8.892835 11.458180 39 H 2.671814 14.649757 11.612901 11.070300 13.162543 40 H 2.675402 13.315034 11.383875 10.304226 11.068647 41 H 4.599145 10.896234 8.953747 7.886479 8.948054 42 H 10.905726 4.580045 3.836975 4.518338 6.150423 43 H 10.711543 5.130924 2.772922 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615610 2.223460 0.000000 39 H 8.329297 4.671249 2.453895 0.000000 40 H 6.537286 6.331612 4.959600 4.303347 0.000000 41 H 4.105418 4.795787 4.299968 4.959029 2.482000 42 H 2.687249 7.101651 8.496538 10.406157 8.900074 43 H 3.322580 6.073737 7.688815 9.800096 9.057574 41 42 43 41 H 0.000000 42 H 6.537922 0.000000 43 H 6.687881 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2351178155 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000066 -0.000038 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1453. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3343 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1771 1236. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000027 -0.000000049 2 9 -0.000000764 -0.000000181 0.000000353 3 9 -0.000000569 0.000000109 -0.000000080 4 8 -0.000000198 0.000000006 -0.000000099 5 1 0.000000059 0.000000012 0.000000038 6 7 -0.000000568 0.000000389 -0.000000435 7 7 -0.000000764 0.000000358 -0.000000437 8 7 -0.000000417 0.000000329 -0.000000336 9 7 0.000000274 -0.000000122 -0.000000026 10 7 0.000001121 -0.000000418 0.000000386 11 6 -0.000000740 0.000000538 -0.000000459 12 6 -0.000000451 0.000000371 -0.000000448 13 6 -0.000000282 0.000000255 -0.000000299 14 6 -0.000000178 0.000000209 -0.000000075 15 6 -0.000000425 0.000000083 0.000000092 16 6 -0.000000549 -0.000000035 0.000000081 17 6 -0.000000777 -0.000000191 0.000000215 18 6 -0.000000876 -0.000000086 0.000000267 19 6 -0.000000741 0.000000013 0.000000247 20 6 -0.000000725 0.000000050 0.000000036 21 6 -0.000000109 -0.000000012 -0.000000067 22 6 0.000000151 0.000000090 -0.000000020 23 6 0.000000594 -0.000000074 0.000000032 24 6 0.000000467 -0.000000101 0.000000081 25 6 0.000000639 -0.000000173 0.000000140 26 6 0.000000898 -0.000000240 0.000000125 27 6 0.000001027 -0.000000227 0.000000258 28 6 0.000000889 -0.000000309 0.000000261 29 6 0.000000605 -0.000000271 0.000000253 30 6 0.000000503 -0.000000197 0.000000190 31 6 0.000001047 -0.000000400 0.000000204 32 1 -0.000000965 0.000000477 -0.000000458 33 1 -0.000000217 0.000000384 -0.000000420 34 1 -0.000000399 -0.000000025 0.000000130 35 1 -0.000001057 -0.000000186 0.000000399 36 1 -0.000000178 0.000000035 -0.000000062 37 1 0.000000774 -0.000000128 0.000000031 38 1 0.000001002 -0.000000188 0.000000100 39 1 0.000001227 -0.000000303 0.000000183 40 1 0.000000534 -0.000000310 0.000000265 41 1 0.000000295 -0.000000183 0.000000172 42 1 -0.000000382 0.000000310 -0.000000346 43 1 -0.000000152 0.000000369 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001227 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000030 Search for a local minimum. Step number 109 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 109 DE= 2.32D-11 DEPred=-1.13D-11 R=-2.05D+00 Trust test=-2.05D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00082 0.00334 0.00460 0.00482 0.00871 Eigenvalues --- 0.01234 0.01514 0.01535 0.01707 0.01788 Eigenvalues --- 0.01821 0.01880 0.01953 0.02021 0.02057 Eigenvalues --- 0.02064 0.02081 0.02127 0.02133 0.02165 Eigenvalues --- 0.02170 0.02180 0.02201 0.02208 0.02289 Eigenvalues --- 0.02317 0.02360 0.02438 0.02486 0.02507 Eigenvalues --- 0.02571 0.03780 0.04674 0.04926 0.05184 Eigenvalues --- 0.05515 0.06159 0.06469 0.07306 0.07439 Eigenvalues --- 0.07842 0.08296 0.09478 0.12667 0.12849 Eigenvalues --- 0.15492 0.15587 0.15819 0.15907 0.15973 Eigenvalues --- 0.15993 0.16004 0.16007 0.16031 0.16122 Eigenvalues --- 0.16243 0.16638 0.19073 0.20689 0.22034 Eigenvalues --- 0.22654 0.22934 0.23136 0.23310 0.23679 Eigenvalues --- 0.23881 0.24391 0.24634 0.24811 0.24907 Eigenvalues --- 0.25068 0.25186 0.25553 0.25849 0.26121 Eigenvalues --- 0.27122 0.28451 0.31921 0.33691 0.34060 Eigenvalues --- 0.34396 0.34630 0.34974 0.35211 0.35321 Eigenvalues --- 0.35359 0.35407 0.35458 0.35551 0.35703 Eigenvalues --- 0.35880 0.35972 0.36304 0.36597 0.39652 Eigenvalues --- 0.40323 0.40882 0.41176 0.41791 0.42395 Eigenvalues --- 0.43213 0.43737 0.44616 0.45380 0.45652 Eigenvalues --- 0.46212 0.46487 0.46674 0.46959 0.49094 Eigenvalues --- 0.49401 0.50554 0.51523 0.52128 0.52253 Eigenvalues --- 0.53175 0.54092 0.54639 0.56060 0.56679 Eigenvalues --- 0.59942 0.66250 1.26364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.54853548D-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: 0.46482 0.53518 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 -0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 -0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 -0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 -0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 0.00000 2.55519 R10 2.49550 -0.00000 -0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 -0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 -0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 -0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 -0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 -0.00000 0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 -0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 -0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 -0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 -0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 -0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 -0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 -0.00000 0.00000 2.04338 R35 2.78146 0.00000 -0.00000 0.00000 -0.00000 2.78146 R36 2.64876 0.00000 -0.00000 0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 -0.00000 0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 0.00000 2.05023 R40 2.64881 -0.00000 -0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 -0.00000 -0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 -0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 -0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 -0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 -0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 -0.00000 0.00000 0.00000 2.15040 A11 2.12041 0.00000 0.00000 -0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 -0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 -0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 -0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 -0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 -0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 -0.00000 0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 -0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 0.00000 2.09227 A28 2.12067 -0.00000 -0.00000 0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 -0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 -0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 -0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 -0.00000 -0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 -0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 -0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 -0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 -0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 -0.00000 0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 0.00000 2.10036 A51 2.23671 0.00000 -0.00000 0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00008 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 -0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 -0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 -0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 -0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 -0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 -0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 -0.00000 0.00000 -0.00000 2.09639 A67 2.09093 0.00000 -0.00000 0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 0.00000 2.10092 A70 2.10674 0.00000 -0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 -0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 -0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 -0.00000 0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 -0.00000 0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 -0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 -0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 -0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 -0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 -0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 -0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 -0.00000 -0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 -0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 -0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 -0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 -0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 -0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 -0.00000 0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 -0.00000 0.00000 3.14065 D30 1.13665 0.00000 -0.00000 0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 -0.00000 0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 -0.00000 0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 -0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 -0.00000 0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 -0.00000 0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 -0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 -0.00000 0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98403 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10804 0.00000 0.00000 -0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 -0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 -0.00000 0.00000 -1.94749 D48 1.20700 0.00000 0.00000 -0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 -0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 -0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 -0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 -0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 -0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 -0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 -0.00000 0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 -0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10156 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 -0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 -0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 -0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 -0.00000 0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 -0.00000 0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 -0.00000 0.00000 0.00814 D76 3.13783 -0.00000 -0.00000 0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00001 -0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06310 0.00000 0.00004 0.00000 0.00004 -3.06306 D80 0.07789 0.00000 0.00004 0.00000 0.00004 0.07793 D81 0.09098 0.00000 0.00004 -0.00000 0.00004 0.09102 D82 -3.05122 0.00000 0.00004 -0.00000 0.00004 -3.05118 D83 -3.13873 -0.00000 0.00000 -0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 -0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 -0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 -0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 -0.00000 0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 -0.00000 0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D90 3.13939 0.00000 -0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 -0.00000 0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 -0.00000 0.00000 -3.14035 D93 3.13322 0.00000 -0.00000 0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 -0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 -0.00000 0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 -0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 -0.00000 0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 -0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.124416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184799 5.343186 7.723524 2 9 0 -0.332774 7.422840 1.451165 3 9 0 2.956457 10.172031 4.812075 4 8 0 2.719893 5.928275 5.038333 5 1 0 1.770026 5.751498 5.008541 6 7 0 5.165564 6.084199 1.616189 7 7 0 4.921302 8.146242 2.518978 8 7 0 4.750161 7.190525 3.460049 9 7 0 1.883257 7.714276 8.752760 10 7 0 -0.100702 9.169687 15.948712 11 6 0 5.167458 7.431751 1.436023 12 6 0 4.895171 5.971176 2.902124 13 6 0 4.418460 7.541081 4.817352 14 6 0 2.919767 7.320821 5.137692 15 6 0 2.017159 8.107176 4.122115 16 6 0 1.204389 7.406618 3.225045 17 6 0 0.443664 8.112378 2.303404 18 6 0 0.410590 9.510699 2.296936 19 6 0 1.250628 10.169612 3.163458 20 6 0 2.056180 9.500037 4.038300 21 6 0 2.568445 7.838159 6.474820 22 6 0 2.205174 7.114602 7.599463 23 6 0 1.744223 5.491290 9.353241 24 6 0 1.633763 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086599 6.428558 12.150750 27 6 0 0.735345 6.902412 13.404884 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734888 9.169364 12.537023 30 6 0 1.085683 8.685214 11.287146 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361692 7.901450 0.481395 33 1 0 4.795012 5.055297 3.466188 34 1 0 1.195819 6.324225 3.179035 35 1 0 -0.316382 10.018557 1.665165 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577279 4.609406 9.956269 38 1 0 1.227754 5.360879 12.019500 39 1 0 0.600396 6.214922 14.232786 40 1 0 0.596776 10.233724 12.693952 41 1 0 1.225616 9.366189 10.455143 42 1 0 4.677847 8.588587 4.957667 43 1 0 5.001609 6.923048 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071465 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457587 4.581192 0.966635 0.000000 6 N 6.836199 5.661353 5.639523 4.209120 4.811281 7 N 6.514052 5.410069 3.636308 4.014066 4.675816 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766688 4.205559 4.229006 10 N 9.355177 14.604253 11.592049 11.725992 11.613396 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566542 5.616406 5.005368 3.049108 3.775153 13 C 4.273853 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045321 2.347293 3.638119 2.787519 2.498044 17 C 6.330693 1.343365 4.104842 4.175088 3.827630 18 C 7.068511 2.372146 3.639330 5.067731 4.830369 19 C 6.705317 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959777 23 C 1.694703 8.395690 6.633327 4.445370 4.352561 24 C 2.561587 8.533876 6.094022 4.903810 4.849484 25 C 3.994698 9.757136 7.091415 6.362677 6.285009 26 C 4.688753 10.839020 8.447846 7.314671 7.206707 27 C 6.067120 12.012624 9.458335 8.653702 8.537783 28 C 6.771413 12.215869 9.308773 9.142331 9.041470 29 C 6.317567 11.273265 8.100341 8.406858 8.332548 30 C 5.007655 10.017591 6.901953 7.022750 6.963899 31 C 8.196017 13.523873 10.550249 10.566911 10.458876 32 H 8.311787 5.796245 5.449357 5.624785 6.165825 33 H 5.002100 5.996646 5.601130 2.745878 3.466134 34 H 4.753199 2.555207 4.535667 2.436507 2.001206 35 H 8.051007 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159723 7.701147 5.218341 5.081490 38 H 4.401324 10.880102 8.836434 7.161362 7.042740 39 H 6.755793 12.872440 10.486158 9.439936 9.309645 40 H 7.151526 11.626065 8.227750 9.036206 8.973984 41 H 4.956442 9.342205 5.957298 6.587408 6.559561 42 H 4.939421 6.225821 2.343432 3.304142 4.062891 43 H 3.918032 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061620 16 C 4.475278 3.854998 3.560115 5.577737 12.911366 17 C 5.184797 4.482952 4.553412 6.620053 13.697031 18 C 5.900348 4.717793 5.056473 6.861017 13.665603 19 C 5.866120 4.240664 4.605395 6.137524 12.895297 20 C 5.215634 3.514260 3.595240 5.044302 12.108641 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990604 6.830284 2.306854 7.773969 24 C 8.884563 8.037238 7.014762 1.343506 6.862568 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301926 10.508398 9.462060 3.719418 4.831975 27 C 12.620208 11.729122 10.728537 4.859947 3.508642 28 C 13.029853 11.914606 11.030861 5.061413 2.592649 29 C 12.182519 10.905690 10.120755 4.213868 3.512525 30 C 10.813793 9.585574 8.770744 2.828773 4.834504 31 C 14.433382 13.265032 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025321 34 H 4.273053 4.199362 3.669168 5.785432 13.146950 35 H 6.747837 5.627423 6.073651 7.770594 14.310375 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147126 10.566951 9.434997 4.079185 5.631210 39 H 13.417764 12.633825 11.585518 5.824472 3.488062 40 H 12.681058 11.251187 10.572447 4.851355 3.494584 41 H 10.218696 8.839065 8.129408 2.461588 5.654824 42 H 4.204201 2.490411 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571243 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975854 4.737649 3.845886 2.404916 18 C 5.262223 5.745080 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621120 23 C 8.841169 7.195531 5.650440 4.743410 5.855086 24 C 9.039274 7.619399 5.695113 4.798117 5.768092 25 C 10.400924 9.043798 7.012343 6.164793 7.039774 26 C 11.509353 10.012567 8.131282 7.303398 8.254859 27 C 12.774094 11.334872 9.365839 8.561146 9.447979 28 C 13.040302 11.776569 9.626636 8.842445 9.595781 29 C 12.078874 10.971219 8.707085 7.933531 8.578062 30 C 10.736698 9.601395 7.367135 6.560580 7.248410 31 C 14.413015 13.184205 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067666 6.713542 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689704 6.816543 38 H 11.481279 9.846265 8.173421 7.352792 8.398452 39 H 13.641696 12.119752 10.246302 9.451096 10.383329 40 H 12.469288 11.511968 9.159499 8.424865 8.945171 41 H 10.031186 9.057584 6.731267 5.943817 6.505298 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669807 6.089221 5.470136 4.288867 23 C 6.443189 7.632938 8.229561 7.774558 6.664530 24 C 6.548690 7.633810 7.999290 7.380098 6.304283 25 C 7.851819 8.847347 9.090759 8.413261 7.412851 26 C 8.979905 10.010936 10.346702 9.736212 8.728455 27 C 10.203105 11.171032 11.414690 10.762292 9.809442 28 C 10.436160 11.302925 11.375515 10.633687 9.759845 29 C 9.488975 10.292181 10.250906 9.440880 8.607175 30 C 8.163723 9.024851 9.053234 8.259840 7.358775 31 C 11.795118 12.613643 12.624018 11.864161 11.041692 32 H 5.005561 5.248924 5.513555 5.407298 5.112090 33 H 4.298770 5.443532 6.359317 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298823 8.492481 9.167837 8.784355 7.692202 38 H 9.029287 10.128576 10.602689 10.077397 9.028758 39 H 11.088521 12.080358 12.383969 11.772528 10.809201 40 H 9.900602 10.605990 10.423788 9.553112 8.808431 41 H 7.490973 8.284584 8.200091 7.335856 6.471756 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161620 3.791413 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228426 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644907 7.241355 8.686907 34 H 3.877925 4.602574 6.254226 6.589412 7.958678 35 H 6.017404 7.071570 9.156896 8.892208 9.919482 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219151 4.854649 2.718949 2.747663 2.166344 39 H 8.166648 6.883728 5.063787 4.656661 3.406818 40 H 6.950094 6.186249 5.913347 4.627141 3.406991 41 H 4.470015 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125396 5.930432 7.121787 43 H 2.774476 3.498904 5.240923 5.406959 6.719446 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514779 13.762911 13.980270 12.975095 11.647437 33 H 9.542525 10.893594 11.451542 10.755938 9.386309 34 H 8.972987 10.252528 10.626294 9.791794 8.445583 35 H 11.171569 12.191698 12.097093 10.955528 9.814586 36 H 6.257556 7.326545 7.312980 6.216656 4.919296 37 H 2.892374 4.226071 5.273718 5.306895 4.315682 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324857 9.473225 9.583813 8.563345 7.278412 43 H 7.728781 8.978036 9.337702 8.526207 7.202058 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012836 5.207629 3.827117 0.000000 35 H 13.300734 6.174462 7.348740 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606349 10.720661 7.257670 7.001216 10.079052 38 H 4.580096 12.516861 9.272424 8.892855 11.458210 39 H 2.671814 14.649746 11.612887 11.070315 13.162568 40 H 2.675402 13.315047 11.383888 10.304207 11.068617 41 H 4.599145 10.896248 8.953762 7.886455 8.948019 42 H 10.905728 4.580045 3.836975 4.518339 6.150423 43 H 10.711543 5.130924 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615604 2.223466 0.000000 39 H 8.329294 4.671250 2.453895 0.000000 40 H 6.537293 6.331607 4.959600 4.303347 0.000000 41 H 4.105428 4.795782 4.299968 4.959029 2.482000 42 H 2.687251 7.101650 8.496513 10.406139 8.900097 43 H 3.322580 6.073735 7.688782 9.800072 9.057598 41 42 43 41 H 0.000000 42 H 6.537951 0.000000 43 H 6.687912 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350486987 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3237 1117. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 3351 2686. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 6 cycles NFock= 6 Conv=0.89D-09 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000363 -0.000000002 -0.000000023 2 9 -0.000000780 -0.000000191 0.000000345 3 9 -0.000000618 0.000000108 -0.000000082 4 8 -0.000000079 0.000000092 -0.000000112 5 1 -0.000000069 -0.000000006 0.000000022 6 7 -0.000000601 0.000000435 -0.000000457 7 7 -0.000000695 0.000000404 -0.000000390 8 7 -0.000000457 0.000000343 -0.000000387 9 7 0.000000245 -0.000000092 0.000000067 10 7 0.000001131 -0.000000423 0.000000353 11 6 -0.000000774 0.000000439 -0.000000443 12 6 -0.000000394 0.000000377 -0.000000422 13 6 -0.000000296 0.000000296 -0.000000324 14 6 -0.000000229 0.000000101 -0.000000104 15 6 -0.000000432 0.000000059 0.000000060 16 6 -0.000000516 -0.000000067 0.000000130 17 6 -0.000000748 -0.000000129 0.000000241 18 6 -0.000000893 -0.000000105 0.000000279 19 6 -0.000000802 0.000000006 0.000000214 20 6 -0.000000608 0.000000066 0.000000055 21 6 -0.000000099 0.000000059 -0.000000034 22 6 0.000000157 -0.000000018 -0.000000028 23 6 0.000000592 -0.000000074 0.000000017 24 6 0.000000499 -0.000000110 0.000000058 25 6 0.000000635 -0.000000183 0.000000113 26 6 0.000000894 -0.000000215 0.000000108 27 6 0.000001020 -0.000000319 0.000000185 28 6 0.000000897 -0.000000310 0.000000222 29 6 0.000000646 -0.000000244 0.000000202 30 6 0.000000516 -0.000000222 0.000000170 31 6 0.000001006 -0.000000347 0.000000369 32 1 -0.000000966 0.000000480 -0.000000457 33 1 -0.000000213 0.000000362 -0.000000428 34 1 -0.000000399 -0.000000051 0.000000116 35 1 -0.000001044 -0.000000176 0.000000392 36 1 -0.000000193 0.000000049 -0.000000042 37 1 0.000000779 -0.000000105 0.000000017 38 1 0.000000986 -0.000000191 0.000000099 39 1 0.000001211 -0.000000314 0.000000210 40 1 0.000000538 -0.000000276 0.000000282 41 1 0.000000313 -0.000000172 0.000000176 42 1 -0.000000397 0.000000321 -0.000000347 43 1 -0.000000130 0.000000346 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001211 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000010 Search for a local minimum. Step number 110 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 110 DE= -8.64D-12 DEPred=-1.12D-11 R= 7.68D-01 Trust test= 7.68D-01 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00083 0.00353 0.00448 0.00480 0.00871 Eigenvalues --- 0.01231 0.01513 0.01535 0.01706 0.01788 Eigenvalues --- 0.01823 0.01880 0.01963 0.02023 0.02060 Eigenvalues --- 0.02064 0.02083 0.02127 0.02133 0.02162 Eigenvalues --- 0.02170 0.02179 0.02201 0.02209 0.02286 Eigenvalues --- 0.02300 0.02352 0.02438 0.02486 0.02507 Eigenvalues --- 0.02569 0.03771 0.04676 0.04927 0.05161 Eigenvalues --- 0.05513 0.06114 0.06507 0.07312 0.07442 Eigenvalues --- 0.07827 0.08296 0.09484 0.12684 0.12849 Eigenvalues --- 0.15460 0.15576 0.15836 0.15905 0.15975 Eigenvalues --- 0.15993 0.16005 0.16007 0.16031 0.16122 Eigenvalues --- 0.16244 0.16619 0.19089 0.20594 0.22037 Eigenvalues --- 0.22648 0.22937 0.23135 0.23304 0.23679 Eigenvalues --- 0.23883 0.24387 0.24630 0.24816 0.24907 Eigenvalues --- 0.25068 0.25178 0.25555 0.25848 0.26102 Eigenvalues --- 0.27149 0.28467 0.31922 0.33701 0.34120 Eigenvalues --- 0.34400 0.34621 0.34973 0.35212 0.35323 Eigenvalues --- 0.35360 0.35404 0.35459 0.35551 0.35698 Eigenvalues --- 0.35883 0.35977 0.36335 0.36576 0.39654 Eigenvalues --- 0.40355 0.40751 0.41162 0.41771 0.42393 Eigenvalues --- 0.43204 0.43734 0.44633 0.45382 0.45646 Eigenvalues --- 0.46219 0.46485 0.46692 0.46957 0.49090 Eigenvalues --- 0.49497 0.50534 0.51558 0.52135 0.52219 Eigenvalues --- 0.53134 0.54044 0.54639 0.56061 0.56723 Eigenvalues --- 0.59971 0.66382 1.26358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-6.35048665D-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= 8.29925264D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 -0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00008 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10805 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94749 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 0.00000 0.00000 -0.00000 -0.00000 3.04532 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06306 -0.00000 0.00000 -0.00001 -0.00001 -3.06307 D80 0.07793 -0.00000 0.00000 -0.00001 -0.00001 0.07792 D81 0.09102 -0.00000 0.00000 -0.00001 -0.00001 0.09101 D82 -3.05118 -0.00000 0.00000 -0.00001 -0.00001 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.367852D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184802 5.343186 7.723525 2 9 0 -0.332775 7.422834 1.451166 3 9 0 2.956453 10.172031 4.812075 4 8 0 2.719895 5.928275 5.038334 5 1 0 1.770029 5.751497 5.008542 6 7 0 5.165565 6.084202 1.616188 7 7 0 4.921301 8.146245 2.518977 8 7 0 4.750162 7.190528 3.460048 9 7 0 1.883257 7.714276 8.752760 10 7 0 -0.100702 9.169687 15.948712 11 6 0 5.167457 7.431754 1.436022 12 6 0 4.895172 5.971179 2.902124 13 6 0 4.418461 7.541083 4.817352 14 6 0 2.919768 7.320821 5.137693 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204390 7.406615 3.225046 17 6 0 0.443662 8.112373 2.303405 18 6 0 0.410586 9.510695 2.296936 19 6 0 1.250624 10.169610 3.163457 20 6 0 2.056178 9.500035 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205175 7.114602 7.599464 23 6 0 1.744225 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086587 6.428557 12.150748 27 6 0 0.735334 6.902411 13.404882 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734900 9.169366 12.537026 30 6 0 1.085694 8.685215 11.287149 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361690 7.901452 0.481394 33 1 0 4.795015 5.055300 3.466188 34 1 0 1.195820 6.324222 3.179036 35 1 0 -0.316387 10.018551 1.665165 36 1 0 2.580950 8.914992 6.606243 37 1 0 1.577283 4.609405 9.956270 38 1 0 1.227732 5.360877 12.019495 39 1 0 0.600375 6.214920 14.232781 40 1 0 0.596796 10.233726 12.693956 41 1 0 1.225637 9.366190 10.455148 42 1 0 4.677845 8.588590 4.957666 43 1 0 5.001611 6.923052 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071465 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661352 5.639522 4.209120 4.811280 7 N 6.514053 5.410069 3.636308 4.014067 4.675816 8 N 5.307634 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766688 4.205559 4.229006 10 N 9.355177 14.604253 11.592048 11.725992 11.613397 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566542 5.616406 5.005367 3.049108 3.775152 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045321 2.347293 3.638119 2.787519 2.498044 17 C 6.330692 1.343365 4.104842 4.175088 3.827630 18 C 7.068510 2.372146 3.639330 5.067731 4.830368 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959778 23 C 1.694703 8.395688 6.633327 4.445370 4.352561 24 C 2.561587 8.533875 6.094021 4.903810 4.849485 25 C 3.994698 9.757135 7.091415 6.362677 6.285009 26 C 4.688753 10.839014 8.447847 7.314671 7.206706 27 C 6.067121 12.012619 9.458336 8.653702 8.537782 28 C 6.771413 12.215868 9.308773 9.142331 9.041470 29 C 6.317567 11.273269 8.100340 8.406858 8.332550 30 C 5.007655 10.017595 6.901952 7.022750 6.963901 31 C 8.196018 13.523872 10.550249 10.566912 10.458877 32 H 8.311787 5.796246 5.449356 5.624785 6.165825 33 H 5.002100 5.996645 5.601130 2.745878 3.466133 34 H 4.753199 2.555207 4.535667 2.436507 2.001205 35 H 8.051006 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159721 7.701146 5.218341 5.081490 38 H 4.401324 10.880093 8.836435 7.161362 7.042736 39 H 6.755793 12.872432 10.486159 9.439936 9.309642 40 H 7.151526 11.626072 8.227748 9.036206 8.973987 41 H 4.956442 9.342214 5.957296 6.587408 6.559564 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918033 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061620 16 C 4.475278 3.854998 3.560115 5.577736 12.911366 17 C 5.184796 4.482953 4.553412 6.620053 13.697031 18 C 5.900347 4.717793 5.056473 6.861017 13.665602 19 C 5.866120 4.240664 4.605395 6.137524 12.895296 20 C 5.215633 3.514260 3.595240 5.044302 12.108641 21 C 5.781669 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990604 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301928 10.508401 9.462063 3.719419 4.831976 27 C 12.620210 11.729124 10.728540 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182517 10.905688 10.120753 4.213867 3.512525 30 C 10.813792 9.585572 8.770741 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273052 4.199363 3.669168 5.785432 13.146949 35 H 6.747837 5.627423 6.073651 7.770594 14.310374 36 H 6.292397 4.772207 4.192588 2.556567 9.723058 37 H 9.198248 8.888476 7.676604 3.343991 7.714996 38 H 11.147130 10.566956 9.435002 4.079185 5.631210 39 H 13.417767 12.633828 11.585521 5.824472 3.488062 40 H 12.681055 11.251183 10.572443 4.851354 3.494584 41 H 10.218693 8.839061 8.129403 2.461587 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998970 43 H 3.981911 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348235 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975854 4.737649 3.845886 2.404916 18 C 5.262223 5.745080 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621119 23 C 8.841169 7.195532 5.650441 4.743410 5.855086 24 C 9.039274 7.619399 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012343 6.164793 7.039773 26 C 11.509355 10.012570 8.131285 7.303398 8.254857 27 C 12.774095 11.334874 9.365842 8.561147 9.447978 28 C 13.040302 11.776569 9.626636 8.842445 9.595781 29 C 12.078872 10.971217 8.707083 7.933530 8.578063 30 C 10.736696 9.601393 7.367132 6.560580 7.248411 31 C 14.413015 13.184205 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067666 6.713542 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672326 37 H 9.666934 7.913519 6.563193 5.689704 6.816542 38 H 11.481283 9.846270 8.173427 7.352793 8.398450 39 H 13.641699 12.119756 10.246306 9.451097 10.383327 40 H 12.469285 11.511964 9.159495 8.424864 8.945173 41 H 10.031182 9.057580 6.731261 5.943816 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990837 4.258808 2.993474 22 C 4.496929 5.669807 6.089221 5.470136 4.288867 23 C 6.443188 7.632937 8.229560 7.774558 6.664530 24 C 6.548690 7.633809 7.999289 7.380097 6.304283 25 C 7.851818 8.847346 9.090758 8.413260 7.412850 26 C 8.979901 10.010931 10.346698 9.736209 8.728453 27 C 10.203102 11.171028 11.414686 10.762290 9.809441 28 C 10.436160 11.302925 11.375515 10.633686 9.759845 29 C 9.488977 10.292184 10.250908 9.440882 8.607175 30 C 8.163725 9.024855 9.053237 8.259842 7.358776 31 C 11.795117 12.613643 12.624018 11.864160 11.041692 32 H 5.005561 5.248925 5.513554 5.407297 5.112089 33 H 4.298770 5.443531 6.359316 6.229809 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898282 2.685516 37 H 7.298823 8.492480 9.167836 8.784354 7.692202 38 H 9.029281 10.128569 10.602682 10.077392 9.028756 39 H 11.088516 12.080351 12.383963 11.772524 10.809199 40 H 9.900606 10.605996 10.423794 9.553115 8.808433 41 H 7.490978 8.284591 8.200097 7.335861 6.471758 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294521 6.644907 7.241356 8.686907 34 H 3.877925 4.602573 6.254225 6.589411 7.958678 35 H 6.017404 7.071569 9.156895 8.892207 9.919481 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907151 6.125396 5.930432 7.121788 43 H 2.774476 3.498905 5.240924 5.406960 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762913 13.980270 12.975093 11.647435 33 H 9.542528 10.893597 11.451542 10.755936 9.386307 34 H 8.972983 10.252525 10.626293 9.791796 8.445585 35 H 11.171564 12.191693 12.097092 10.955532 9.814590 36 H 6.257557 7.326546 7.312980 6.216655 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324861 9.473228 9.583813 8.563341 7.278409 43 H 7.728786 8.978040 9.337702 8.526204 7.202054 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012836 5.207629 3.827116 0.000000 35 H 13.300733 6.174462 7.348739 4.269267 0.000000 36 H 8.629067 6.802466 5.446031 4.514025 5.833237 37 H 6.606350 10.720661 7.257670 7.001215 10.079051 38 H 4.580096 12.516864 9.272429 8.892849 11.458201 39 H 2.671814 14.649749 11.612891 11.070311 13.162561 40 H 2.675402 13.315044 11.383885 10.304211 11.068624 41 H 4.599145 10.896245 8.953758 7.886461 8.948028 42 H 10.905728 4.580045 3.836975 4.518339 6.150423 43 H 10.711544 5.130924 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537291 6.331608 4.959600 4.303347 0.000000 41 H 4.105426 4.795783 4.299968 4.959029 2.482000 42 H 2.687250 7.101650 8.496519 10.406144 8.900091 43 H 3.322580 6.073735 7.688791 9.800079 9.057592 41 42 43 41 H 0.000000 42 H 6.537944 0.000000 43 H 6.687904 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350628660 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000009 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 572. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3340 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 572. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2512 1716. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000362 0.000000005 -0.000000011 2 9 -0.000000766 -0.000000174 0.000000364 3 9 -0.000000555 0.000000156 -0.000000042 4 8 -0.000000099 0.000000099 -0.000000107 5 1 -0.000000056 -0.000000011 0.000000024 6 7 -0.000000593 0.000000452 -0.000000458 7 7 -0.000000703 0.000000390 -0.000000406 8 7 -0.000000452 0.000000357 -0.000000353 9 7 0.000000257 -0.000000009 0.000000034 10 7 0.000001132 -0.000000426 0.000000351 11 6 -0.000000771 0.000000427 -0.000000441 12 6 -0.000000399 0.000000377 -0.000000453 13 6 -0.000000310 0.000000286 -0.000000315 14 6 -0.000000227 0.000000149 -0.000000126 15 6 -0.000000482 -0.000000014 0.000000015 16 6 -0.000000502 -0.000000002 0.000000142 17 6 -0.000000701 -0.000000089 0.000000280 18 6 -0.000000885 -0.000000141 0.000000288 19 6 -0.000000865 -0.000000005 0.000000135 20 6 -0.000000665 -0.000000022 0.000000052 21 6 -0.000000081 0.000000046 -0.000000087 22 6 0.000000162 -0.000000039 -0.000000055 23 6 0.000000596 -0.000000110 -0.000000005 24 6 0.000000481 -0.000000175 0.000000101 25 6 0.000000634 -0.000000184 0.000000139 26 6 0.000000886 -0.000000222 0.000000156 27 6 0.000001018 -0.000000244 0.000000200 28 6 0.000000890 -0.000000316 0.000000256 29 6 0.000000622 -0.000000277 0.000000275 30 6 0.000000505 -0.000000189 0.000000184 31 6 0.000001034 -0.000000382 0.000000266 32 1 -0.000000966 0.000000478 -0.000000452 33 1 -0.000000215 0.000000360 -0.000000422 34 1 -0.000000398 -0.000000025 0.000000120 35 1 -0.000001023 -0.000000187 0.000000415 36 1 -0.000000192 0.000000060 -0.000000033 37 1 0.000000777 -0.000000116 0.000000028 38 1 0.000000996 -0.000000196 0.000000094 39 1 0.000001221 -0.000000305 0.000000191 40 1 0.000000536 -0.000000288 0.000000270 41 1 0.000000310 -0.000000162 0.000000154 42 1 -0.000000388 0.000000321 -0.000000346 43 1 -0.000000125 0.000000345 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001221 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000013 Search for a local minimum. Step number 111 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 111 Trust test= 0.00D+00 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00083 0.00343 0.00455 0.00480 0.00871 Eigenvalues --- 0.01233 0.01515 0.01535 0.01707 0.01788 Eigenvalues --- 0.01823 0.01882 0.01963 0.02023 0.02059 Eigenvalues --- 0.02064 0.02086 0.02127 0.02133 0.02164 Eigenvalues --- 0.02170 0.02180 0.02201 0.02208 0.02289 Eigenvalues --- 0.02311 0.02355 0.02438 0.02486 0.02507 Eigenvalues --- 0.02568 0.03777 0.04673 0.04922 0.05163 Eigenvalues --- 0.05513 0.06137 0.06512 0.07314 0.07445 Eigenvalues --- 0.07834 0.08295 0.09484 0.12689 0.12890 Eigenvalues --- 0.15482 0.15576 0.15837 0.15905 0.15974 Eigenvalues --- 0.15993 0.16004 0.16007 0.16031 0.16122 Eigenvalues --- 0.16244 0.16635 0.19076 0.20601 0.22037 Eigenvalues --- 0.22648 0.22939 0.23138 0.23315 0.23682 Eigenvalues --- 0.23884 0.24388 0.24636 0.24812 0.24907 Eigenvalues --- 0.25068 0.25183 0.25554 0.25849 0.26109 Eigenvalues --- 0.27157 0.28456 0.31939 0.33700 0.34111 Eigenvalues --- 0.34393 0.34613 0.34974 0.35209 0.35324 Eigenvalues --- 0.35359 0.35406 0.35458 0.35551 0.35700 Eigenvalues --- 0.35886 0.35979 0.36287 0.36592 0.39644 Eigenvalues --- 0.40391 0.40785 0.41172 0.41776 0.42396 Eigenvalues --- 0.43235 0.43726 0.44625 0.45391 0.45661 Eigenvalues --- 0.46214 0.46484 0.46692 0.46954 0.49089 Eigenvalues --- 0.49472 0.50533 0.51561 0.52105 0.52201 Eigenvalues --- 0.53171 0.54066 0.54629 0.56064 0.56727 Eigenvalues --- 0.59977 0.66432 1.26359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.80835204D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.26186313D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 -0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 -0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04532 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00003 0.00003 -3.06304 D80 0.07792 0.00000 0.00000 0.00003 0.00003 0.07795 D81 0.09101 0.00000 0.00000 0.00003 0.00003 0.09104 D82 -3.05119 0.00000 0.00000 0.00003 0.00003 -3.05116 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.666959D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184793 5.343186 7.723523 2 9 0 -0.332771 7.422850 1.451160 3 9 0 2.956461 10.172030 4.812077 4 8 0 2.719887 5.928275 5.038332 5 1 0 1.770020 5.751501 5.008540 6 7 0 5.165563 6.084193 1.616191 7 7 0 4.921304 8.146237 2.518979 8 7 0 4.750160 7.190521 3.460050 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100700 9.169685 15.948714 11 6 0 5.167460 7.431745 1.436025 12 6 0 4.895168 5.971171 2.902126 13 6 0 4.418459 7.541077 4.817353 14 6 0 2.919765 7.320820 5.137692 15 6 0 2.017159 8.107178 4.122114 16 6 0 1.204390 7.406623 3.225043 17 6 0 0.443667 8.112385 2.303401 18 6 0 0.410596 9.510707 2.296934 19 6 0 1.250635 10.169617 3.163457 20 6 0 2.056184 9.500039 4.038300 21 6 0 2.568443 7.838159 6.474820 22 6 0 2.205171 7.114602 7.599463 23 6 0 1.744219 5.491290 9.353240 24 6 0 1.633762 6.831453 9.734282 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086620 6.428559 12.150756 27 6 0 0.735367 6.902413 13.404890 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734868 9.169362 12.537019 30 6 0 1.085663 8.685212 11.287142 31 6 0 0.194130 8.770667 14.897387 32 1 0 5.361696 7.901443 0.481397 33 1 0 4.795006 5.055293 3.466190 34 1 0 1.195816 6.324230 3.179032 35 1 0 -0.316374 10.018566 1.665162 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577273 4.609406 9.956268 38 1 0 1.227793 5.360882 12.019508 39 1 0 0.600434 6.214924 14.232795 40 1 0 0.596739 10.233720 12.693944 41 1 0 1.225580 9.366185 10.455135 42 1 0 4.677848 8.588583 4.957668 43 1 0 5.001605 6.923043 5.505286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071468 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836197 5.661353 5.639524 4.209120 4.811281 7 N 6.514051 5.410068 3.636309 4.014066 4.675817 8 N 5.307632 5.470449 3.732926 2.864655 3.653742 9 N 2.602368 7.636037 4.766688 4.205559 4.229006 10 N 9.355177 14.604258 11.592050 11.725992 11.613397 11 C 7.265743 5.500260 4.878053 4.607348 5.208520 12 C 5.566540 5.616406 5.005369 3.049108 3.775153 13 C 4.273852 5.824038 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045323 2.347293 3.638119 2.787519 2.498045 17 C 6.330695 1.343365 4.104842 4.175088 3.827631 18 C 7.068513 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815999 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672376 22 C 1.775872 6.658663 4.204976 2.869093 2.959778 23 C 1.694703 8.395694 6.633327 4.445370 4.352562 24 C 2.561587 8.533880 6.094021 4.903810 4.849485 25 C 3.994698 9.757141 7.091415 6.362677 6.285010 26 C 4.688753 10.839032 8.447845 7.314671 7.206711 27 C 6.067120 12.012636 9.458335 8.653702 8.537786 28 C 6.771412 12.215873 9.308774 9.142330 9.041470 29 C 6.317567 11.273262 8.100343 8.406858 8.332546 30 C 5.007654 10.017587 6.901955 7.022750 6.963896 31 C 8.196017 13.523877 10.550250 10.566911 10.458877 32 H 8.311786 5.796245 5.449358 5.624784 6.165826 33 H 5.002098 5.996646 5.601130 2.745878 3.466134 34 H 4.753201 2.555207 4.535667 2.436507 2.001206 35 H 8.051010 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635648 37 H 2.427481 9.159727 7.701146 5.218341 5.081491 38 H 4.401324 10.880122 8.836431 7.161362 7.042746 39 H 6.755793 12.872457 10.486157 9.439936 9.309650 40 H 7.151526 11.626056 8.227754 9.036205 8.973980 41 H 4.956442 9.342193 5.957302 6.587407 6.559555 42 H 4.939420 6.225820 2.343432 3.304142 4.062891 43 H 3.918030 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807345 14.331875 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503839 3.317472 2.957682 4.649214 12.061622 16 C 4.475279 3.854998 3.560115 5.577739 12.911369 17 C 5.184797 4.482952 4.553412 6.620056 13.697035 18 C 5.900348 4.717793 5.056473 6.861019 13.665607 19 C 5.866122 4.240664 4.605395 6.137526 12.895300 20 C 5.215635 3.514260 3.595241 5.044303 12.108643 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754643 5.852603 4.859781 1.339154 8.902269 23 C 8.480511 7.990603 6.830282 2.306854 7.773969 24 C 8.884561 8.037237 7.014760 1.343506 6.862568 25 C 10.305959 9.343187 8.376689 2.437962 5.390933 26 C 11.301921 10.508393 9.462054 3.719418 4.831975 27 C 12.620204 11.729118 10.728532 4.859946 3.508642 28 C 13.029852 11.914606 11.030860 5.061413 2.592649 29 C 12.182521 10.905694 10.120759 4.213868 3.512525 30 C 10.813796 9.585578 8.770747 2.828774 4.834504 31 C 14.433381 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595173 14.025319 34 H 4.273053 4.199362 3.669168 5.785434 13.146952 35 H 6.747838 5.627423 6.073651 7.770597 14.310380 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198245 8.888475 7.676602 3.343991 7.714994 38 H 11.147118 10.566942 9.434986 4.079183 5.631210 39 H 13.417757 12.633818 11.585510 5.824471 3.488062 40 H 12.681063 11.251194 10.572453 4.851356 3.494584 41 H 10.218702 8.839073 8.129415 2.461589 5.654825 42 H 4.204201 2.490411 2.050041 4.793420 11.998970 43 H 3.981910 3.228107 2.077921 4.571241 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589397 2.570623 1.398610 17 C 4.850756 4.975855 4.737649 3.845886 2.404916 18 C 5.262224 5.745081 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580594 2.571670 3.621120 23 C 8.841168 7.195529 5.650438 4.743410 5.855088 24 C 9.039273 7.619397 5.695111 4.798117 5.768094 25 C 10.400923 9.043796 7.012341 6.164793 7.039775 26 C 11.509348 10.012561 8.131275 7.303397 8.254863 27 C 12.774090 11.334866 9.365833 8.561146 9.447983 28 C 13.040302 11.776567 9.626635 8.842445 9.595783 29 C 12.078877 10.971221 8.707089 7.933532 8.578062 30 C 10.736701 9.601398 7.367139 6.560581 7.248409 31 C 14.413015 13.184204 10.998360 10.236347 10.948524 32 H 1.081507 3.131059 4.451974 5.289729 4.948037 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067667 6.713542 6.204265 5.459752 3.890423 36 H 5.968351 5.267083 2.909331 2.193814 2.672325 37 H 9.666933 7.913517 6.563191 5.689704 6.816544 38 H 11.481270 9.846256 8.173410 7.352790 8.398457 39 H 13.641690 12.119745 10.246294 9.451095 10.383333 40 H 12.469294 11.511973 9.159506 8.424867 8.945169 41 H 10.031193 9.057590 6.731276 5.943819 6.505294 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745117 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496931 5.669809 6.089223 5.470138 4.288868 23 C 6.443192 7.632942 8.229564 7.774561 6.664532 24 C 6.548693 7.633813 7.999293 7.380100 6.304285 25 C 7.851822 8.847350 9.090763 8.413263 7.412852 26 C 8.979912 10.010946 10.346712 9.736219 8.728458 27 C 10.203112 11.171041 11.414699 10.762299 9.809446 28 C 10.436163 11.302929 11.375519 10.633690 9.759847 29 C 9.488973 10.292178 10.250904 9.440879 8.607175 30 C 8.163720 9.024848 9.053231 8.259839 7.358775 31 C 11.795120 12.613647 12.624023 11.864164 11.041694 32 H 5.005560 5.248924 5.513555 5.407299 5.112091 33 H 4.298771 5.443532 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298826 8.492485 9.167840 8.784357 7.692204 38 H 9.029298 10.128591 10.602703 10.077406 9.028762 39 H 11.088531 12.080371 12.383982 11.772536 10.809205 40 H 9.900597 10.605983 10.423782 9.553109 8.808430 41 H 7.490966 8.284574 8.200081 7.335850 6.471753 42 H 4.057577 5.019979 5.112656 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022748 2.510185 1.401663 27 C 7.229222 5.992356 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220265 4.269945 2.798287 29 C 6.471813 5.546467 4.968245 3.758878 2.422719 30 C 5.106327 4.161621 3.791413 2.479558 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228426 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664095 5.294520 6.644904 7.241353 8.686904 34 H 3.877925 4.602575 6.254229 6.589414 7.958681 35 H 6.017404 7.071571 9.156900 8.892211 9.919487 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233822 2.940845 38 H 6.219149 4.854648 2.718950 2.747662 2.166344 39 H 8.166647 6.883727 5.063788 4.656661 3.406818 40 H 6.950096 6.186250 5.913346 4.627141 3.406991 41 H 4.470017 3.766177 4.061770 2.666666 2.147617 42 H 2.704528 3.907150 6.125394 5.930430 7.121786 43 H 2.774475 3.498902 5.240920 5.406956 6.719443 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514775 13.762908 13.980270 12.975098 11.647440 33 H 9.542519 10.893589 11.451539 10.755939 9.386311 34 H 8.972995 10.252535 10.626296 9.791791 8.445580 35 H 11.171581 12.191710 12.097098 10.955526 9.814583 36 H 6.257555 7.326544 7.312981 6.216658 4.919299 37 H 2.892375 4.226071 5.273717 5.306894 4.315680 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324850 9.473219 9.583812 8.563350 7.278418 43 H 7.728771 8.978027 9.337699 8.526211 7.202063 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870289 4.163016 0.000000 34 H 12.012838 5.207628 3.827117 0.000000 35 H 13.300739 6.174462 7.348740 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833236 37 H 6.606348 10.720660 7.257667 7.001219 10.079055 38 H 4.580096 12.516853 9.272413 8.892867 11.458227 39 H 2.671814 14.649741 11.612879 11.070325 13.162585 40 H 2.675402 13.315053 11.383892 10.304201 11.068609 41 H 4.599145 10.896255 8.953767 7.886448 8.948008 42 H 10.905728 4.580045 3.836974 4.518339 6.150423 43 H 10.711541 5.130924 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615601 2.223469 0.000000 39 H 8.329292 4.671251 2.453896 0.000000 40 H 6.537296 6.331605 4.959601 4.303347 0.000000 41 H 4.105432 4.795780 4.299968 4.959029 2.482000 42 H 2.687251 7.101649 8.496500 10.406129 8.900106 43 H 3.322580 6.073732 7.688765 9.800059 9.057607 41 42 43 41 H 0.000000 42 H 6.537963 0.000000 43 H 6.687924 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349866025 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000026 0.000015 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1904 750. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2849 2603. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000381 -0.000000031 -0.000000087 2 9 -0.000000775 -0.000000184 0.000000357 3 9 -0.000000623 0.000000116 -0.000000077 4 8 -0.000000068 0.000000106 -0.000000122 5 1 -0.000000085 -0.000000012 0.000000022 6 7 -0.000000606 0.000000425 -0.000000467 7 7 -0.000000690 0.000000396 -0.000000363 8 7 -0.000000465 0.000000364 -0.000000414 9 7 0.000000246 -0.000000091 0.000000039 10 7 0.000001128 -0.000000419 0.000000365 11 6 -0.000000779 0.000000441 -0.000000431 12 6 -0.000000388 0.000000381 -0.000000396 13 6 -0.000000288 0.000000301 -0.000000353 14 6 -0.000000199 0.000000072 -0.000000105 15 6 -0.000000450 0.000000085 0.000000046 16 6 -0.000000521 -0.000000088 0.000000142 17 6 -0.000000748 -0.000000114 0.000000231 18 6 -0.000000875 -0.000000064 0.000000307 19 6 -0.000000817 -0.000000085 0.000000205 20 6 -0.000000612 0.000000098 0.000000025 21 6 -0.000000107 0.000000087 -0.000000020 22 6 0.000000139 -0.000000005 0.000000040 23 6 0.000000585 -0.000000074 0.000000050 24 6 0.000000514 -0.000000069 0.000000019 25 6 0.000000632 -0.000000170 0.000000114 26 6 0.000000890 -0.000000215 0.000000123 27 6 0.000001013 -0.000000318 0.000000185 28 6 0.000000887 -0.000000284 0.000000256 29 6 0.000000654 -0.000000259 0.000000200 30 6 0.000000513 -0.000000199 0.000000173 31 6 0.000001021 -0.000000365 0.000000319 32 1 -0.000000966 0.000000481 -0.000000460 33 1 -0.000000210 0.000000355 -0.000000435 34 1 -0.000000395 -0.000000057 0.000000112 35 1 -0.000001033 -0.000000184 0.000000400 36 1 -0.000000194 0.000000043 -0.000000036 37 1 0.000000775 -0.000000132 0.000000035 38 1 0.000000983 -0.000000207 0.000000093 39 1 0.000001208 -0.000000318 0.000000207 40 1 0.000000544 -0.000000281 0.000000279 41 1 0.000000318 -0.000000183 0.000000185 42 1 -0.000000403 0.000000313 -0.000000342 43 1 -0.000000133 0.000000345 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001208 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000014 Search for a local minimum. Step number 112 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 112 DE= 4.73D-11 DEPred=-1.67D-12 R=-2.84D+01 Trust test=-2.84D+01 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00084 0.00361 0.00445 0.00480 0.00873 Eigenvalues --- 0.01233 0.01514 0.01535 0.01707 0.01788 Eigenvalues --- 0.01823 0.01882 0.01963 0.02023 0.02060 Eigenvalues --- 0.02064 0.02086 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02179 0.02201 0.02209 0.02286 Eigenvalues --- 0.02301 0.02353 0.02439 0.02486 0.02507 Eigenvalues --- 0.02567 0.03770 0.04675 0.04922 0.05138 Eigenvalues --- 0.05513 0.06145 0.06510 0.07314 0.07449 Eigenvalues --- 0.07833 0.08294 0.09488 0.12687 0.12865 Eigenvalues --- 0.15453 0.15577 0.15843 0.15904 0.15975 Eigenvalues --- 0.15994 0.16004 0.16007 0.16032 0.16121 Eigenvalues --- 0.16246 0.16613 0.19090 0.20625 0.22038 Eigenvalues --- 0.22645 0.22942 0.23130 0.23325 0.23684 Eigenvalues --- 0.23885 0.24388 0.24637 0.24819 0.24907 Eigenvalues --- 0.25068 0.25181 0.25553 0.25848 0.26094 Eigenvalues --- 0.27173 0.28460 0.31941 0.33727 0.34139 Eigenvalues --- 0.34398 0.34611 0.34974 0.35212 0.35323 Eigenvalues --- 0.35359 0.35405 0.35459 0.35551 0.35702 Eigenvalues --- 0.35885 0.35980 0.36325 0.36582 0.39646 Eigenvalues --- 0.40412 0.40775 0.41167 0.41775 0.42395 Eigenvalues --- 0.43230 0.43732 0.44623 0.45389 0.45673 Eigenvalues --- 0.46216 0.46480 0.46691 0.46952 0.49087 Eigenvalues --- 0.49504 0.50514 0.51555 0.52134 0.52226 Eigenvalues --- 0.53134 0.54040 0.54626 0.56063 0.56732 Eigenvalues --- 0.59976 0.66428 1.26357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.06248657D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.35378942D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 -0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06304 -0.00000 0.00000 -0.00004 -0.00004 -3.06308 D80 0.07795 -0.00000 0.00000 -0.00004 -0.00004 0.07790 D81 0.09104 -0.00000 0.00000 -0.00004 -0.00004 0.09100 D82 -3.05116 -0.00000 0.00000 -0.00004 -0.00004 -3.05120 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.498225D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184805 5.343186 7.723526 2 9 0 -0.332775 7.422827 1.451167 3 9 0 2.956448 10.172031 4.812074 4 8 0 2.719899 5.928275 5.038334 5 1 0 1.770033 5.751496 5.008542 6 7 0 5.165566 6.084206 1.616188 7 7 0 4.921300 8.146248 2.518977 8 7 0 4.750162 7.190531 3.460048 9 7 0 1.883258 7.714276 8.752761 10 7 0 -0.100702 9.169688 15.948712 11 6 0 5.167457 7.431758 1.436022 12 6 0 4.895174 5.971182 2.902124 13 6 0 4.418461 7.541086 4.817352 14 6 0 2.919769 7.320821 5.137693 15 6 0 2.017157 8.107173 4.122115 16 6 0 1.204390 7.406612 3.225046 17 6 0 0.443661 8.112368 2.303406 18 6 0 0.410582 9.510690 2.296936 19 6 0 1.250619 10.169606 3.163457 20 6 0 2.056174 9.500034 4.038299 21 6 0 2.568446 7.838159 6.474821 22 6 0 2.205177 7.114602 7.599464 23 6 0 1.744228 5.491289 9.353242 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086573 6.428555 12.150744 27 6 0 0.735319 6.902410 13.404878 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734914 9.169367 12.537029 30 6 0 1.085709 8.685216 11.287152 31 6 0 0.194129 8.770670 14.897386 32 1 0 5.361689 7.901457 0.481394 33 1 0 4.795017 5.055303 3.466188 34 1 0 1.195823 6.324218 3.179037 35 1 0 -0.316392 10.018544 1.665165 36 1 0 2.580949 8.914993 6.606243 37 1 0 1.577288 4.609405 9.956271 38 1 0 1.227705 5.360874 12.019489 39 1 0 0.600349 6.214918 14.232775 40 1 0 0.596822 10.233729 12.693962 41 1 0 1.225662 9.366193 10.455153 42 1 0 4.677844 8.588594 4.957666 43 1 0 5.001612 6.923056 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457585 4.581192 0.966635 0.000000 6 N 6.836200 5.661351 5.639522 4.209120 4.811280 7 N 6.514053 5.410070 3.636308 4.014067 4.675817 8 N 5.307634 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766688 4.205559 4.229006 10 N 9.355178 14.604253 11.592047 11.725992 11.613397 11 C 7.265745 5.500260 4.878052 4.607348 5.208519 12 C 5.566543 5.616404 5.005367 3.049108 3.775152 13 C 4.273855 5.824039 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787518 2.498043 17 C 6.330691 1.343365 4.104842 4.175087 3.827629 18 C 7.068509 2.372146 3.639330 5.067731 4.830368 19 C 6.705316 3.603313 2.372298 4.864446 4.815997 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891753 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959778 23 C 1.694703 8.395687 6.633327 4.445370 4.352561 24 C 2.561587 8.533874 6.094021 4.903810 4.849485 25 C 3.994698 9.757134 7.091415 6.362677 6.285009 26 C 4.688753 10.839007 8.447848 7.314671 7.206704 27 C 6.067121 12.012613 9.458336 8.653701 8.537780 28 C 6.771413 12.215867 9.308772 9.142331 9.041470 29 C 6.317568 11.273274 8.100338 8.406858 8.332552 30 C 5.007655 10.017600 6.901950 7.022750 6.963904 31 C 8.196018 13.523872 10.550248 10.566911 10.458877 32 H 8.311787 5.796245 5.449356 5.624785 6.165825 33 H 5.002101 5.996643 5.601130 2.745877 3.466132 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159720 7.701146 5.218340 5.081490 38 H 4.401324 10.880082 8.836437 7.161362 7.042732 39 H 6.755793 12.872422 10.486160 9.439936 9.309639 40 H 7.151527 11.626081 8.227746 9.036206 8.973991 41 H 4.956443 9.342225 5.957293 6.587408 6.559569 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901164 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578030 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807347 14.331876 13 C 3.595569 2.429320 1.440551 4.684517 12.123628 14 C 4.355895 3.397812 2.486324 3.781253 11.376277 15 C 4.503837 3.317472 2.957681 4.649213 12.061619 16 C 4.475277 3.854999 3.560115 5.577736 12.911366 17 C 5.184795 4.482953 4.553411 6.620053 13.697030 18 C 5.900346 4.717793 5.056473 6.861016 13.665602 19 C 5.866119 4.240664 4.605394 6.137524 12.895296 20 C 5.215633 3.514260 3.595240 5.044301 12.108640 21 C 5.781669 4.612975 3.777322 2.381982 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480514 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862569 25 C 10.305961 9.343188 8.376691 2.437962 5.390933 26 C 11.301931 10.508404 9.462066 3.719419 4.831976 27 C 12.620213 11.729127 10.728542 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182515 10.905685 10.120751 4.213867 3.512525 30 C 10.813789 9.585569 8.770739 2.828772 4.834504 31 C 14.433382 13.265031 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273051 4.199363 3.669168 5.785432 13.146950 35 H 6.747835 5.627424 6.073650 7.770593 14.310373 36 H 6.292396 4.772207 4.192588 2.556567 9.723057 37 H 9.198248 8.888477 7.676604 3.343991 7.714997 38 H 11.147136 10.566962 9.435008 4.079186 5.631210 39 H 13.417770 12.633832 11.585526 5.824473 3.488062 40 H 12.681051 11.251178 10.572438 4.851353 3.494584 41 H 10.218689 8.839055 8.129397 2.461585 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998969 43 H 3.981911 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975852 4.737649 3.845886 2.404916 18 C 5.262223 5.745078 5.127857 4.377378 2.807529 19 C 5.081483 5.565774 4.436182 3.846979 2.400049 20 C 4.552987 4.669433 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841170 7.195532 5.650442 4.743410 5.855086 24 C 9.039274 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043799 7.012344 6.164793 7.039773 26 C 11.509357 10.012573 8.131289 7.303399 8.254855 27 C 12.774098 11.334877 9.365845 8.561147 9.447976 28 C 13.040302 11.776569 9.626636 8.842444 9.595781 29 C 12.078869 10.971215 8.707080 7.933529 8.578064 30 C 10.736693 9.601391 7.367129 6.560579 7.248413 31 C 14.413015 13.184205 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178595 34 H 4.476452 3.726461 3.814478 2.793124 2.177823 35 H 6.067666 6.713540 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672326 37 H 9.666935 7.913520 6.563194 5.689704 6.816542 38 H 11.481288 9.846276 8.173434 7.352795 8.398447 39 H 13.641703 12.119760 10.246311 9.451098 10.383324 40 H 12.469281 11.511960 9.159489 8.424863 8.945175 41 H 10.031177 9.057575 6.731255 5.943814 6.505303 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773776 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401944 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990837 4.258808 2.993474 22 C 4.496929 5.669807 6.089220 5.470136 4.288867 23 C 6.443187 7.632936 8.229559 7.774557 6.664530 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851818 8.847345 9.090757 8.413259 7.412850 26 C 8.979898 10.010926 10.346693 9.736206 8.728452 27 C 10.203098 11.171023 11.414681 10.762287 9.809440 28 C 10.436159 11.302924 11.375514 10.633685 9.759845 29 C 9.488980 10.292188 10.250912 9.440884 8.607176 30 C 8.163728 9.024859 9.053241 8.259844 7.358777 31 C 11.795117 12.613642 12.624017 11.864160 11.041691 32 H 5.005560 5.248924 5.513554 5.407297 5.112089 33 H 4.298768 5.443529 6.359315 6.229807 5.252066 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898283 2.685516 37 H 7.298822 8.492479 9.167835 8.784354 7.692202 38 H 9.029275 10.128560 10.602674 10.077387 9.028754 39 H 11.088511 12.080344 12.383956 11.772519 10.809197 40 H 9.900611 10.606003 10.423800 9.553119 8.808434 41 H 7.490985 8.284600 8.200106 7.335866 6.471760 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220267 4.269945 2.798288 29 C 6.471810 5.546466 4.968246 3.758878 2.422719 30 C 5.106324 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826214 9.879505 10.032860 11.374716 33 H 4.664094 5.294521 6.644908 7.241356 8.686908 34 H 3.877925 4.602573 6.254225 6.589411 7.958677 35 H 6.017404 7.071569 9.156894 8.892206 9.919480 36 H 1.084896 2.090239 4.468540 3.875942 4.928141 37 H 4.850540 3.496397 1.081311 2.233823 2.940846 38 H 6.219154 4.854651 2.718948 2.747663 2.166344 39 H 8.166650 6.883728 5.063787 4.656661 3.406818 40 H 6.950092 6.186248 5.913348 4.627141 3.406991 41 H 4.470012 3.766174 4.061772 2.666666 2.147617 42 H 2.704528 3.907151 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240925 5.406961 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514783 13.762915 13.980269 12.975091 11.647433 33 H 9.542531 10.893600 11.451542 10.755934 9.386305 34 H 8.972980 10.252522 10.626293 9.791799 8.445589 35 H 11.171558 12.191688 12.097091 10.955536 9.814595 36 H 6.257558 7.326546 7.312979 6.216653 4.919293 37 H 2.892373 4.226071 5.273720 5.306898 4.315684 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324865 9.473232 9.583813 8.563337 7.278404 43 H 7.728792 8.978045 9.337703 8.526200 7.202050 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012836 5.207629 3.827114 0.000000 35 H 13.300732 6.174461 7.348738 4.269267 0.000000 36 H 8.629066 6.802466 5.446030 4.514026 5.833237 37 H 6.606351 10.720662 7.257671 7.001214 10.079050 38 H 4.580096 12.516869 9.272435 8.892842 11.458191 39 H 2.671814 14.649752 11.612896 11.070305 13.162553 40 H 2.675402 13.315039 11.383881 10.304216 11.068632 41 H 4.599145 10.896240 8.953754 7.886468 8.948038 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711544 5.130924 2.772921 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615607 2.223462 0.000000 39 H 8.329296 4.671249 2.453895 0.000000 40 H 6.537289 6.331610 4.959600 4.303347 0.000000 41 H 4.105423 4.795785 4.299968 4.959029 2.482000 42 H 2.687250 7.101651 8.496527 10.406150 8.900084 43 H 3.322580 6.073736 7.688801 9.800086 9.057585 41 42 43 41 H 0.000000 42 H 6.537935 0.000000 43 H 6.687895 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350959798 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1776. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1717 221. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1776. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2602 1773. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 6 cycles NFock= 6 Conv=0.92D-09 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000371 -0.000000020 -0.000000025 2 9 -0.000000761 -0.000000173 0.000000365 3 9 -0.000000551 0.000000136 -0.000000057 4 8 -0.000000113 0.000000073 -0.000000104 5 1 -0.000000034 -0.000000003 0.000000030 6 7 -0.000000569 0.000000426 -0.000000466 7 7 -0.000000730 0.000000361 -0.000000412 8 7 -0.000000428 0.000000356 -0.000000345 9 7 0.000000268 -0.000000086 0.000000028 10 7 0.000001129 -0.000000421 0.000000360 11 6 -0.000000764 0.000000472 -0.000000450 12 6 -0.000000432 0.000000391 -0.000000444 13 6 -0.000000303 0.000000272 -0.000000315 14 6 -0.000000213 0.000000172 -0.000000122 15 6 -0.000000454 0.000000005 0.000000050 16 6 -0.000000522 -0.000000011 0.000000109 17 6 -0.000000731 -0.000000105 0.000000254 18 6 -0.000000873 -0.000000124 0.000000284 19 6 -0.000000839 -0.000000024 0.000000155 20 6 -0.000000690 0.000000022 0.000000067 21 6 -0.000000086 0.000000008 -0.000000097 22 6 0.000000143 0.000000038 -0.000000014 23 6 0.000000588 -0.000000093 0.000000024 24 6 0.000000471 -0.000000123 0.000000081 25 6 0.000000636 -0.000000183 0.000000141 26 6 0.000000895 -0.000000223 0.000000108 27 6 0.000001024 -0.000000290 0.000000210 28 6 0.000000896 -0.000000320 0.000000233 29 6 0.000000627 -0.000000241 0.000000226 30 6 0.000000518 -0.000000226 0.000000163 31 6 0.000001014 -0.000000360 0.000000335 32 1 -0.000000964 0.000000476 -0.000000458 33 1 -0.000000216 0.000000366 -0.000000419 34 1 -0.000000399 -0.000000025 0.000000123 35 1 -0.000001034 -0.000000191 0.000000413 36 1 -0.000000187 0.000000064 -0.000000044 37 1 0.000000779 -0.000000117 0.000000024 38 1 0.000000993 -0.000000189 0.000000100 39 1 0.000001215 -0.000000308 0.000000204 40 1 0.000000536 -0.000000282 0.000000280 41 1 0.000000308 -0.000000168 0.000000165 42 1 -0.000000386 0.000000321 -0.000000346 43 1 -0.000000130 0.000000350 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001215 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000012 Search for a local minimum. Step number 113 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 113 DE= -3.68D-11 DEPred=-3.50D-12 R= 1.05D+01 Trust test= 1.05D+01 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00084 0.00350 0.00450 0.00480 0.00869 Eigenvalues --- 0.01233 0.01515 0.01536 0.01708 0.01788 Eigenvalues --- 0.01822 0.01885 0.01962 0.02023 0.02059 Eigenvalues --- 0.02064 0.02086 0.02127 0.02133 0.02164 Eigenvalues --- 0.02170 0.02180 0.02201 0.02208 0.02288 Eigenvalues --- 0.02310 0.02355 0.02438 0.02486 0.02507 Eigenvalues --- 0.02566 0.03777 0.04672 0.04912 0.05152 Eigenvalues --- 0.05513 0.06141 0.06512 0.07326 0.07449 Eigenvalues --- 0.07838 0.08294 0.09489 0.12692 0.12895 Eigenvalues --- 0.15475 0.15566 0.15844 0.15903 0.15974 Eigenvalues --- 0.15993 0.16004 0.16007 0.16032 0.16120 Eigenvalues --- 0.16244 0.16630 0.19083 0.20593 0.22037 Eigenvalues --- 0.22645 0.22945 0.23133 0.23336 0.23685 Eigenvalues --- 0.23887 0.24389 0.24646 0.24821 0.24906 Eigenvalues --- 0.25068 0.25186 0.25551 0.25849 0.26110 Eigenvalues --- 0.27186 0.28452 0.31941 0.33739 0.34110 Eigenvalues --- 0.34392 0.34614 0.34974 0.35212 0.35324 Eigenvalues --- 0.35359 0.35404 0.35459 0.35551 0.35703 Eigenvalues --- 0.35886 0.35983 0.36303 0.36597 0.39651 Eigenvalues --- 0.40438 0.40794 0.41172 0.41771 0.42395 Eigenvalues --- 0.43240 0.43729 0.44627 0.45394 0.45697 Eigenvalues --- 0.46213 0.46483 0.46692 0.46956 0.49088 Eigenvalues --- 0.49493 0.50508 0.51559 0.52141 0.52242 Eigenvalues --- 0.53143 0.54050 0.54627 0.56052 0.56722 Eigenvalues --- 0.59965 0.66419 1.26358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.80465895D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.37880657D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00008 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94749 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06308 0.00000 0.00000 0.00002 0.00002 -3.06306 D80 0.07790 0.00000 0.00000 0.00002 0.00002 0.07793 D81 0.09100 0.00000 0.00000 0.00003 0.00003 0.09102 D82 -3.05120 0.00000 0.00000 0.00003 0.00003 -3.05118 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.249752D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184798 5.343186 7.723524 2 9 0 -0.332774 7.422841 1.451165 3 9 0 2.956457 10.172030 4.812076 4 8 0 2.719893 5.928275 5.038333 5 1 0 1.770027 5.751498 5.008541 6 7 0 5.165565 6.084199 1.616188 7 7 0 4.921301 8.146242 2.518977 8 7 0 4.750162 7.190525 3.460049 9 7 0 1.883257 7.714276 8.752760 10 7 0 -0.100702 9.169687 15.948712 11 6 0 5.167458 7.431751 1.436023 12 6 0 4.895171 5.971176 2.902124 13 6 0 4.418461 7.541081 4.817352 14 6 0 2.919768 7.320820 5.137692 15 6 0 2.017159 8.107176 4.122115 16 6 0 1.204389 7.406618 3.225045 17 6 0 0.443664 8.112378 2.303405 18 6 0 0.410590 9.510700 2.296937 19 6 0 1.250628 10.169612 3.163458 20 6 0 2.056181 9.500037 4.038301 21 6 0 2.568446 7.838158 6.474820 22 6 0 2.205174 7.114602 7.599463 23 6 0 1.744222 5.491289 9.353241 24 6 0 1.633763 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086600 6.428558 12.150751 27 6 0 0.735346 6.902412 13.404884 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734887 9.169364 12.537023 30 6 0 1.085682 8.685214 11.287146 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361691 7.901449 0.481395 33 1 0 4.795012 5.055297 3.466188 34 1 0 1.195818 6.324225 3.179035 35 1 0 -0.316383 10.018558 1.665166 36 1 0 2.580952 8.914992 6.606243 37 1 0 1.577279 4.609406 9.956269 38 1 0 1.227756 5.360879 12.019500 39 1 0 0.600397 6.214922 14.232786 40 1 0 0.596774 10.233724 12.693951 41 1 0 1.225615 9.366188 10.455142 42 1 0 4.677847 8.588587 4.957667 43 1 0 5.001610 6.923048 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071465 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811281 7 N 6.514052 5.410069 3.636307 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766688 4.205559 4.229006 10 N 9.355177 14.604253 11.592049 11.725992 11.613397 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566542 5.616407 5.005368 3.049109 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045321 2.347293 3.638119 2.787519 2.498044 17 C 6.330693 1.343365 4.104842 4.175088 3.827630 18 C 7.068510 2.372146 3.639330 5.067731 4.830369 19 C 6.705317 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959777 23 C 1.694703 8.395689 6.633327 4.445371 4.352561 24 C 2.561587 8.533876 6.094022 4.903810 4.849485 25 C 3.994698 9.757136 7.091415 6.362677 6.285009 26 C 4.688753 10.839020 8.447846 7.314671 7.206708 27 C 6.067120 12.012624 9.458335 8.653702 8.537783 28 C 6.771413 12.215868 9.308773 9.142331 9.041470 29 C 6.317567 11.273264 8.100341 8.406858 8.332548 30 C 5.007654 10.017590 6.901953 7.022750 6.963899 31 C 8.196017 13.523872 10.550249 10.566912 10.458877 32 H 8.311787 5.796245 5.449356 5.624785 6.165825 33 H 5.002100 5.996647 5.601130 2.745879 3.466135 34 H 4.753199 2.555207 4.535667 2.436507 2.001206 35 H 8.051007 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159722 7.701147 5.218341 5.081490 38 H 4.401324 10.880103 8.836434 7.161362 7.042740 39 H 6.755793 12.872440 10.486158 9.439937 9.309645 40 H 7.151526 11.626064 8.227750 9.036206 8.973984 41 H 4.956442 9.342204 5.957298 6.587408 6.559560 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918033 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684516 12.123629 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061620 16 C 4.475279 3.854998 3.560116 5.577737 12.911366 17 C 5.184798 4.482952 4.553412 6.620053 13.697031 18 C 5.900349 4.717793 5.056474 6.861016 13.665602 19 C 5.866121 4.240664 4.605395 6.137524 12.895296 20 C 5.215634 3.514260 3.595240 5.044301 12.108641 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990604 6.830284 2.306854 7.773969 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301926 10.508398 9.462060 3.719418 4.831976 27 C 12.620209 11.729122 10.728537 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182519 10.905690 10.120756 4.213868 3.512525 30 C 10.813794 9.585575 8.770744 2.828773 4.834504 31 C 14.433382 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199362 3.669169 5.785432 13.146949 35 H 6.747838 5.627423 6.073651 7.770593 14.310373 36 H 6.292397 4.772206 4.192588 2.556567 9.723059 37 H 9.198248 8.888476 7.676604 3.343991 7.714996 38 H 11.147127 10.566951 9.434997 4.079185 5.631210 39 H 13.417764 12.633825 11.585518 5.824472 3.488062 40 H 12.681058 11.251187 10.572447 4.851355 3.494584 41 H 10.218697 8.839066 8.129408 2.461588 5.654825 42 H 4.204201 2.490411 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589398 2.570623 1.398610 17 C 4.850756 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127858 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621119 23 C 8.841169 7.195532 5.650441 4.743410 5.855086 24 C 9.039274 7.619399 5.695113 4.798117 5.768092 25 C 10.400924 9.043798 7.012343 6.164793 7.039774 26 C 11.509353 10.012568 8.131282 7.303398 8.254859 27 C 12.774094 11.334872 9.365839 8.561146 9.447979 28 C 13.040303 11.776569 9.626636 8.842445 9.595781 29 C 12.078874 10.971219 8.707086 7.933531 8.578062 30 C 10.736698 9.601395 7.367135 6.560580 7.248410 31 C 14.413015 13.184206 10.998362 10.236347 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067667 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666935 7.913520 6.563193 5.689704 6.816542 38 H 11.481279 9.846266 8.173421 7.352792 8.398452 39 H 13.641696 12.119752 10.246302 9.451096 10.383329 40 H 12.469289 11.511968 9.159499 8.424865 8.945171 41 H 10.031186 9.057585 6.731267 5.943817 6.505297 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993473 22 C 4.496930 5.669807 6.089221 5.470136 4.288867 23 C 6.443189 7.632938 8.229560 7.774558 6.664530 24 C 6.548690 7.633810 7.999289 7.380097 6.304283 25 C 7.851819 8.847346 9.090758 8.413260 7.412850 26 C 8.979905 10.010936 10.346702 9.736212 8.728454 27 C 10.203105 11.171032 11.414689 10.762292 9.809442 28 C 10.436160 11.302925 11.375514 10.633686 9.759845 29 C 9.488974 10.292180 10.250904 9.440879 8.607174 30 C 8.163722 9.024850 9.053233 8.259839 7.358774 31 C 11.795117 12.613642 12.624018 11.864160 11.041692 32 H 5.005561 5.248925 5.513555 5.407298 5.112090 33 H 4.298771 5.443533 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298823 8.492481 9.167836 8.784354 7.692202 38 H 9.029287 10.128576 10.602689 10.077396 9.028757 39 H 11.088521 12.080358 12.383968 11.772527 10.809201 40 H 9.900601 10.605989 10.423787 9.553111 8.808431 41 H 7.490972 8.284583 8.200089 7.335855 6.471755 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161620 3.791413 2.479557 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644908 7.241356 8.686907 34 H 3.877925 4.602574 6.254226 6.589412 7.958678 35 H 6.017404 7.071569 9.156896 8.892207 9.919481 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219151 4.854649 2.718949 2.747663 2.166344 39 H 8.166648 6.883728 5.063788 4.656661 3.406818 40 H 6.950094 6.186249 5.913347 4.627141 3.406991 41 H 4.470015 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125396 5.930432 7.121787 43 H 2.774476 3.498904 5.240923 5.406959 6.719446 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514779 13.762911 13.980270 12.975095 11.647437 33 H 9.542526 10.893595 11.451542 10.755938 9.386309 34 H 8.972987 10.252528 10.626294 9.791793 8.445582 35 H 11.171568 12.191697 12.097092 10.955527 9.814585 36 H 6.257556 7.326545 7.312980 6.216656 4.919296 37 H 2.892374 4.226071 5.273718 5.306895 4.315682 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324857 9.473225 9.583813 8.563345 7.278413 43 H 7.728781 8.978036 9.337702 8.526208 7.202058 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012836 5.207629 3.827118 0.000000 35 H 13.300733 6.174462 7.348741 4.269267 0.000000 36 H 8.629067 6.802466 5.446031 4.514025 5.833236 37 H 6.606349 10.720661 7.257671 7.001216 10.079051 38 H 4.580096 12.516861 9.272424 8.892856 11.458209 39 H 2.671814 14.649746 11.612888 11.070316 13.162568 40 H 2.675402 13.315047 11.383889 10.304206 11.068615 41 H 4.599145 10.896248 8.953763 7.886455 8.948017 42 H 10.905728 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615604 2.223466 0.000000 39 H 8.329294 4.671250 2.453896 0.000000 40 H 6.537293 6.331607 4.959601 4.303347 0.000000 41 H 4.105428 4.795782 4.299968 4.959029 2.482000 42 H 2.687250 7.101650 8.496512 10.406139 8.900097 43 H 3.322580 6.073735 7.688782 9.800072 9.057599 41 42 43 41 H 0.000000 42 H 6.537951 0.000000 43 H 6.687913 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350280215 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000021 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 492. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2092 677. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1857. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3208 998. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000016 -0.000000059 2 9 -0.000000776 -0.000000182 0.000000357 3 9 -0.000000606 0.000000135 -0.000000060 4 8 -0.000000081 0.000000103 -0.000000120 5 1 -0.000000075 -0.000000011 0.000000022 6 7 -0.000000617 0.000000444 -0.000000441 7 7 -0.000000681 0.000000425 -0.000000385 8 7 -0.000000472 0.000000356 -0.000000398 9 7 0.000000237 -0.000000062 0.000000063 10 7 0.000001130 -0.000000424 0.000000353 11 6 -0.000000778 0.000000412 -0.000000422 12 6 -0.000000372 0.000000357 -0.000000440 13 6 -0.000000293 0.000000310 -0.000000333 14 6 -0.000000226 0.000000082 -0.000000118 15 6 -0.000000477 0.000000059 0.000000013 16 6 -0.000000506 -0.000000050 0.000000154 17 6 -0.000000717 -0.000000128 0.000000267 18 6 -0.000000897 -0.000000111 0.000000285 19 6 -0.000000814 -0.000000015 0.000000203 20 6 -0.000000615 0.000000026 0.000000030 21 6 -0.000000096 0.000000084 -0.000000028 22 6 0.000000157 -0.000000024 -0.000000025 23 6 0.000000588 -0.000000087 0.000000034 24 6 0.000000514 -0.000000109 0.000000044 25 6 0.000000631 -0.000000190 0.000000120 26 6 0.000000885 -0.000000210 0.000000148 27 6 0.000001015 -0.000000295 0.000000175 28 6 0.000000890 -0.000000300 0.000000243 29 6 0.000000647 -0.000000270 0.000000229 30 6 0.000000505 -0.000000186 0.000000190 31 6 0.000001025 -0.000000367 0.000000308 32 1 -0.000000968 0.000000481 -0.000000451 33 1 -0.000000211 0.000000360 -0.000000434 34 1 -0.000000394 -0.000000044 0.000000114 35 1 -0.000001035 -0.000000174 0.000000396 36 1 -0.000000193 0.000000047 -0.000000033 37 1 0.000000776 -0.000000117 0.000000027 38 1 0.000000986 -0.000000201 0.000000094 39 1 0.000001212 -0.000000312 0.000000200 40 1 0.000000541 -0.000000282 0.000000276 41 1 0.000000317 -0.000000170 0.000000172 42 1 -0.000000400 0.000000317 -0.000000344 43 1 -0.000000129 0.000000342 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001212 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000009 Search for a local minimum. Step number 114 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 114 DE= 2.27D-11 DEPred=-1.25D-12 R=-1.82D+01 Trust test=-1.82D+01 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00083 0.00362 0.00445 0.00480 0.00871 Eigenvalues --- 0.01236 0.01515 0.01537 0.01708 0.01788 Eigenvalues --- 0.01823 0.01885 0.01960 0.02023 0.02059 Eigenvalues --- 0.02064 0.02085 0.02127 0.02133 0.02162 Eigenvalues --- 0.02170 0.02179 0.02201 0.02209 0.02287 Eigenvalues --- 0.02304 0.02354 0.02439 0.02486 0.02507 Eigenvalues --- 0.02565 0.03770 0.04675 0.04913 0.05124 Eigenvalues --- 0.05514 0.06165 0.06511 0.07328 0.07453 Eigenvalues --- 0.07840 0.08295 0.09490 0.12695 0.12919 Eigenvalues --- 0.15460 0.15575 0.15842 0.15902 0.15974 Eigenvalues --- 0.15993 0.16004 0.16007 0.16032 0.16120 Eigenvalues --- 0.16244 0.16616 0.19087 0.20634 0.22037 Eigenvalues --- 0.22646 0.22945 0.23130 0.23342 0.23687 Eigenvalues --- 0.23883 0.24391 0.24644 0.24823 0.24906 Eigenvalues --- 0.25069 0.25183 0.25551 0.25848 0.26104 Eigenvalues --- 0.27194 0.28464 0.31949 0.33737 0.34130 Eigenvalues --- 0.34397 0.34613 0.34974 0.35213 0.35324 Eigenvalues --- 0.35359 0.35404 0.35459 0.35551 0.35702 Eigenvalues --- 0.35886 0.35983 0.36334 0.36594 0.39636 Eigenvalues --- 0.40444 0.40815 0.41175 0.41772 0.42396 Eigenvalues --- 0.43267 0.43731 0.44625 0.45397 0.45698 Eigenvalues --- 0.46213 0.46485 0.46695 0.46960 0.49088 Eigenvalues --- 0.49516 0.50506 0.51553 0.52149 0.52268 Eigenvalues --- 0.53139 0.54038 0.54631 0.56056 0.56724 Eigenvalues --- 0.59967 0.66435 1.26358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.03256857D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.31989049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 -0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 -0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 -0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00008 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40450 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94749 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06306 -0.00000 0.00000 -0.00002 -0.00002 -3.06308 D80 0.07793 -0.00000 0.00000 -0.00002 -0.00002 0.07791 D81 0.09102 -0.00000 0.00000 -0.00002 -0.00002 0.09100 D82 -3.05118 -0.00000 0.00000 -0.00002 -0.00002 -3.05120 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.011844D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184804 5.343186 7.723525 2 9 0 -0.332775 7.422828 1.451167 3 9 0 2.956449 10.172031 4.812074 4 8 0 2.719898 5.928275 5.038334 5 1 0 1.770032 5.751496 5.008542 6 7 0 5.165566 6.084205 1.616188 7 7 0 4.921300 8.146247 2.518977 8 7 0 4.750162 7.190531 3.460048 9 7 0 1.883257 7.714276 8.752760 10 7 0 -0.100701 9.169688 15.948712 11 6 0 5.167457 7.431757 1.436022 12 6 0 4.895174 5.971182 2.902124 13 6 0 4.418461 7.541086 4.817352 14 6 0 2.919768 7.320821 5.137693 15 6 0 2.017157 8.107173 4.122115 16 6 0 1.204390 7.406612 3.225046 17 6 0 0.443661 8.112369 2.303405 18 6 0 0.410583 9.510691 2.296936 19 6 0 1.250619 10.169607 3.163457 20 6 0 2.056174 9.500034 4.038299 21 6 0 2.568445 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744228 5.491289 9.353242 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086575 6.428555 12.150745 27 6 0 0.735322 6.902410 13.404879 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734912 9.169367 12.537029 30 6 0 1.085707 8.685216 11.287151 31 6 0 0.194129 8.770670 14.897386 32 1 0 5.361689 7.901455 0.481394 33 1 0 4.795017 5.055303 3.466188 34 1 0 1.195822 6.324219 3.179036 35 1 0 -0.316391 10.018546 1.665165 36 1 0 2.580949 8.914993 6.606243 37 1 0 1.577288 4.609405 9.956271 38 1 0 1.227710 5.360875 12.019490 39 1 0 0.600353 6.214919 14.232776 40 1 0 0.596818 10.233728 12.693961 41 1 0 1.225658 9.366192 10.455152 42 1 0 4.677844 8.588593 4.957666 43 1 0 5.001612 6.923056 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661351 5.639522 4.209120 4.811280 7 N 6.514053 5.410070 3.636308 4.014067 4.675817 8 N 5.307634 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766688 4.205559 4.229006 10 N 9.355178 14.604253 11.592048 11.725992 11.613397 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566542 5.616405 5.005368 3.049108 3.775152 13 C 4.273854 5.824039 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787518 2.498043 17 C 6.330692 1.343365 4.104842 4.175087 3.827630 18 C 7.068510 2.372146 3.639330 5.067731 4.830368 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959778 23 C 1.694703 8.395688 6.633327 4.445370 4.352561 24 C 2.561587 8.533875 6.094021 4.903810 4.849484 25 C 3.994698 9.757135 7.091415 6.362677 6.285009 26 C 4.688753 10.839009 8.447848 7.314671 7.206704 27 C 6.067121 12.012614 9.458336 8.653701 8.537780 28 C 6.771413 12.215868 9.308772 9.142331 9.041470 29 C 6.317568 11.273273 8.100339 8.406858 8.332552 30 C 5.007655 10.017600 6.901951 7.022750 6.963903 31 C 8.196018 13.523872 10.550248 10.566912 10.458877 32 H 8.311787 5.796246 5.449357 5.624785 6.165825 33 H 5.002100 5.996644 5.601130 2.745877 3.466133 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051006 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159721 7.701146 5.218340 5.081490 38 H 4.401324 10.880084 8.836437 7.161362 7.042733 39 H 6.755793 12.872424 10.486160 9.439936 9.309640 40 H 7.151527 11.626080 8.227746 9.036206 8.973990 41 H 4.956443 9.342223 5.957294 6.587408 6.559568 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578030 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355895 3.397812 2.486324 3.781253 11.376277 15 C 4.503837 3.317472 2.957682 4.649213 12.061620 16 C 4.475277 3.854999 3.560115 5.577736 12.911366 17 C 5.184796 4.482953 4.553412 6.620053 13.697031 18 C 5.900347 4.717793 5.056473 6.861016 13.665602 19 C 5.866120 4.240664 4.605395 6.137524 12.895296 20 C 5.215633 3.514260 3.595240 5.044302 12.108641 21 C 5.781669 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862569 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301931 10.508403 9.462066 3.719419 4.831976 27 C 12.620212 11.729126 10.728542 4.859947 3.508643 28 C 13.029853 11.914606 11.030861 5.061413 2.592649 29 C 12.182515 10.905686 10.120751 4.213867 3.512525 30 C 10.813790 9.585570 8.770739 2.828772 4.834504 31 C 14.433381 13.265031 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273052 4.199363 3.669168 5.785432 13.146950 35 H 6.747836 5.627424 6.073651 7.770593 14.310374 36 H 6.292397 4.772207 4.192588 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714997 38 H 11.147135 10.566961 9.435007 4.079186 5.631210 39 H 13.417770 12.633831 11.585525 5.824473 3.488062 40 H 12.681051 11.251179 10.572439 4.851353 3.494584 41 H 10.218689 8.839056 8.129398 2.461586 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998970 43 H 3.981911 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348235 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841170 7.195532 5.650441 4.743410 5.855086 24 C 9.039274 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509357 10.012572 8.131288 7.303399 8.254856 27 C 12.774097 11.334876 9.365844 8.561147 9.447977 28 C 13.040302 11.776569 9.626636 8.842445 9.595781 29 C 12.078870 10.971215 8.707080 7.933530 8.578064 30 C 10.736694 9.601391 7.367129 6.560579 7.248413 31 C 14.413015 13.184205 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178595 34 H 4.476452 3.726462 3.814478 2.793124 2.177823 35 H 6.067666 6.713541 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672326 37 H 9.666935 7.913519 6.563193 5.689704 6.816542 38 H 11.481287 9.846275 8.173433 7.352795 8.398447 39 H 13.641702 12.119759 10.246310 9.451097 10.383325 40 H 12.469281 11.511961 9.159490 8.424863 8.945175 41 H 10.031178 9.057576 6.731255 5.943815 6.505303 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990837 4.258808 2.993474 22 C 4.496929 5.669807 6.089221 5.470136 4.288867 23 C 6.443188 7.632937 8.229559 7.774557 6.664530 24 C 6.548689 7.633809 7.999289 7.380097 6.304283 25 C 7.851818 8.847345 9.090758 8.413260 7.412850 26 C 8.979898 10.010927 10.346694 9.736207 8.728452 27 C 10.203099 11.171024 11.414682 10.762287 9.809440 28 C 10.436160 11.302924 11.375514 10.633686 9.759845 29 C 9.488979 10.292187 10.250912 9.440884 8.607176 30 C 8.163728 9.024858 9.053241 8.259844 7.358777 31 C 11.795117 12.613642 12.624018 11.864160 11.041691 32 H 5.005561 5.248925 5.513555 5.407298 5.112089 33 H 4.298769 5.443530 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898283 2.685516 37 H 7.298822 8.492480 9.167836 8.784354 7.692202 38 H 9.029276 10.128561 10.602675 10.077388 9.028754 39 H 11.088512 12.080346 12.383957 11.772520 10.809197 40 H 9.900610 10.606002 10.423800 9.553119 8.808434 41 H 7.490984 8.284599 8.200105 7.335866 6.471760 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471810 5.546466 4.968246 3.758878 2.422719 30 C 5.106324 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294521 6.644908 7.241356 8.686907 34 H 3.877925 4.602573 6.254225 6.589411 7.958678 35 H 6.017404 7.071569 9.156895 8.892206 9.919481 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219154 4.854651 2.718948 2.747663 2.166344 39 H 8.166650 6.883728 5.063787 4.656661 3.406818 40 H 6.950092 6.186248 5.913348 4.627141 3.406991 41 H 4.470012 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907151 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240925 5.406961 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514783 13.762915 13.980269 12.975091 11.647433 33 H 9.542531 10.893599 11.451542 10.755934 9.386305 34 H 8.972980 10.252522 10.626294 9.791799 8.445588 35 H 11.171559 12.191689 12.097092 10.955536 9.814595 36 H 6.257558 7.326546 7.312979 6.216653 4.919294 37 H 2.892373 4.226071 5.273720 5.306897 4.315684 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324864 9.473231 9.583812 8.563338 7.278405 43 H 7.728791 8.978044 9.337702 8.526200 7.202050 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012836 5.207629 3.827115 0.000000 35 H 13.300733 6.174462 7.348738 4.269267 0.000000 36 H 8.629067 6.802466 5.446031 4.514026 5.833237 37 H 6.606351 10.720661 7.257670 7.001215 10.079050 38 H 4.580096 12.516868 9.272434 8.892844 11.458193 39 H 2.671814 14.649752 11.612895 11.070306 13.162554 40 H 2.675402 13.315040 11.383881 10.304216 11.068632 41 H 4.599145 10.896241 8.953754 7.886467 8.948037 42 H 10.905728 4.580045 3.836975 4.518339 6.150423 43 H 10.711543 5.130924 2.772921 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615607 2.223462 0.000000 39 H 8.329296 4.671249 2.453895 0.000000 40 H 6.537289 6.331609 4.959600 4.303347 0.000000 41 H 4.105423 4.795785 4.299968 4.959029 2.482000 42 H 2.687250 7.101651 8.496526 10.406149 8.900085 43 H 3.322580 6.073736 7.688799 9.800085 9.057585 41 42 43 41 H 0.000000 42 H 6.537936 0.000000 43 H 6.687896 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350720194 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000020 -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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 551. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2917 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 551. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2534 1385. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000370 -0.000000012 -0.000000031 2 9 -0.000000769 -0.000000179 0.000000356 3 9 -0.000000599 0.000000107 -0.000000090 4 8 -0.000000091 0.000000091 -0.000000105 5 1 -0.000000055 -0.000000005 0.000000025 6 7 -0.000000576 0.000000429 -0.000000466 7 7 -0.000000718 0.000000374 -0.000000404 8 7 -0.000000434 0.000000342 -0.000000357 9 7 0.000000265 -0.000000076 0.000000028 10 7 0.000001128 -0.000000420 0.000000363 11 6 -0.000000769 0.000000462 -0.000000454 12 6 -0.000000424 0.000000396 -0.000000429 13 6 -0.000000301 0.000000276 -0.000000315 14 6 -0.000000222 0.000000137 -0.000000099 15 6 -0.000000449 0.000000045 0.000000047 16 6 -0.000000525 -0.000000032 0.000000113 17 6 -0.000000739 -0.000000121 0.000000248 18 6 -0.000000874 -0.000000113 0.000000284 19 6 -0.000000821 -0.000000034 0.000000187 20 6 -0.000000635 0.000000062 0.000000083 21 6 -0.000000088 0.000000027 -0.000000077 22 6 0.000000149 0.000000012 -0.000000012 23 6 0.000000590 -0.000000084 0.000000010 24 6 0.000000474 -0.000000117 0.000000084 25 6 0.000000638 -0.000000167 0.000000126 26 6 0.000000896 -0.000000219 0.000000116 27 6 0.000001022 -0.000000271 0.000000214 28 6 0.000000895 -0.000000314 0.000000237 29 6 0.000000625 -0.000000258 0.000000236 30 6 0.000000512 -0.000000224 0.000000168 31 6 0.000001020 -0.000000370 0.000000310 32 1 -0.000000963 0.000000478 -0.000000462 33 1 -0.000000215 0.000000364 -0.000000422 34 1 -0.000000401 -0.000000037 0.000000118 35 1 -0.000001040 -0.000000183 0.000000404 36 1 -0.000000190 0.000000055 -0.000000041 37 1 0.000000777 -0.000000126 0.000000030 38 1 0.000000996 -0.000000199 0.000000096 39 1 0.000001217 -0.000000309 0.000000203 40 1 0.000000535 -0.000000287 0.000000276 41 1 0.000000307 -0.000000172 0.000000167 42 1 -0.000000390 0.000000322 -0.000000347 43 1 -0.000000129 0.000000349 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001217 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000010 Search for a local minimum. Step number 115 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 115 DE= -1.36D-11 DEPred=-1.01D-12 R= 1.35D+01 Trust test= 1.35D+01 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00084 0.00353 0.00451 0.00480 0.00867 Eigenvalues --- 0.01234 0.01516 0.01537 0.01709 0.01788 Eigenvalues --- 0.01822 0.01885 0.01955 0.02022 0.02059 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02164 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02314 0.02356 0.02438 0.02485 0.02507 Eigenvalues --- 0.02565 0.03778 0.04672 0.04908 0.05127 Eigenvalues --- 0.05514 0.06163 0.06509 0.07336 0.07452 Eigenvalues --- 0.07842 0.08295 0.09489 0.12694 0.12944 Eigenvalues --- 0.15486 0.15566 0.15837 0.15903 0.15974 Eigenvalues --- 0.15993 0.16004 0.16007 0.16032 0.16120 Eigenvalues --- 0.16246 0.16639 0.19082 0.20601 0.22036 Eigenvalues --- 0.22646 0.22944 0.23134 0.23342 0.23686 Eigenvalues --- 0.23883 0.24390 0.24647 0.24822 0.24905 Eigenvalues --- 0.25069 0.25187 0.25552 0.25849 0.26113 Eigenvalues --- 0.27184 0.28449 0.31943 0.33740 0.34090 Eigenvalues --- 0.34392 0.34618 0.34974 0.35212 0.35324 Eigenvalues --- 0.35359 0.35405 0.35459 0.35551 0.35703 Eigenvalues --- 0.35887 0.35984 0.36309 0.36602 0.39642 Eigenvalues --- 0.40424 0.40858 0.41176 0.41773 0.42396 Eigenvalues --- 0.43276 0.43741 0.44621 0.45397 0.45707 Eigenvalues --- 0.46213 0.46491 0.46692 0.46969 0.49090 Eigenvalues --- 0.49508 0.50501 0.51547 0.52142 0.52251 Eigenvalues --- 0.53163 0.54054 0.54641 0.56049 0.56712 Eigenvalues --- 0.59959 0.66382 1.26362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.08177965D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.42756363D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06308 0.00000 0.00000 0.00004 0.00004 -3.06305 D80 0.07791 0.00000 0.00000 0.00004 0.00004 0.07794 D81 0.09100 0.00000 0.00000 0.00004 0.00004 0.09104 D82 -3.05120 0.00000 0.00000 0.00004 0.00004 -3.05116 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.513125D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184794 5.343186 7.723524 2 9 0 -0.332773 7.422847 1.451163 3 9 0 2.956461 10.172030 4.812076 4 8 0 2.719889 5.928275 5.038332 5 1 0 1.770022 5.751500 5.008540 6 7 0 5.165563 6.084195 1.616189 7 7 0 4.921303 8.146238 2.518979 8 7 0 4.750161 7.190522 3.460049 9 7 0 1.883257 7.714276 8.752760 10 7 0 -0.100702 9.169686 15.948713 11 6 0 5.167459 7.431747 1.436024 12 6 0 4.895169 5.971173 2.902125 13 6 0 4.418460 7.541078 4.817353 14 6 0 2.919766 7.320820 5.137692 15 6 0 2.017160 8.107178 4.122114 16 6 0 1.204390 7.406622 3.225044 17 6 0 0.443666 8.112383 2.303403 18 6 0 0.410594 9.510705 2.296936 19 6 0 1.250633 10.169616 3.163458 20 6 0 2.056184 9.500038 4.038301 21 6 0 2.568445 7.838158 6.474820 22 6 0 2.205173 7.114602 7.599463 23 6 0 1.744219 5.491290 9.353240 24 6 0 1.633762 6.831453 9.734282 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086614 6.428559 12.150754 27 6 0 0.735361 6.902413 13.404888 28 6 0 0.556609 8.278247 13.604548 29 6 0 0.734873 9.169363 12.537020 30 6 0 1.085668 8.685212 11.287143 31 6 0 0.194129 8.770668 14.897387 32 1 0 5.361694 7.901446 0.481396 33 1 0 4.795008 5.055294 3.466189 34 1 0 1.195817 6.324228 3.179033 35 1 0 -0.316377 10.018564 1.665165 36 1 0 2.580952 8.914992 6.606243 37 1 0 1.577273 4.609406 9.956268 38 1 0 1.227783 5.360881 12.019506 39 1 0 0.600424 6.214924 14.232792 40 1 0 0.596748 10.233721 12.693946 41 1 0 1.225589 9.366186 10.455137 42 1 0 4.677848 8.588584 4.957668 43 1 0 5.001607 6.923044 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071467 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836199 5.661353 5.639523 4.209120 4.811281 7 N 6.514052 5.410068 3.636308 4.014066 4.675816 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636036 4.766688 4.205559 4.229006 10 N 9.355177 14.604255 11.592050 11.725992 11.613397 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566541 5.616407 5.005368 3.049109 3.775153 13 C 4.273853 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542895 3.622772 2.371065 2.465948 2.529040 16 C 5.045322 2.347293 3.638119 2.787519 2.498044 17 C 6.330694 1.343365 4.104842 4.175088 3.827631 18 C 7.068512 2.372146 3.639330 5.067731 4.830369 19 C 6.705317 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395692 6.633327 4.445370 4.352562 24 C 2.561587 8.533878 6.094022 4.903810 4.849485 25 C 3.994698 9.757138 7.091415 6.362677 6.285010 26 C 4.688753 10.839028 8.447846 7.314671 7.206710 27 C 6.067120 12.012631 9.458335 8.653702 8.537786 28 C 6.771412 12.215870 9.308774 9.142331 9.041470 29 C 6.317567 11.273261 8.100343 8.406858 8.332546 30 C 5.007654 10.017586 6.901955 7.022750 6.963897 31 C 8.196017 13.523875 10.550250 10.566912 10.458877 32 H 8.311786 5.796245 5.449357 5.624785 6.165825 33 H 5.002099 5.996647 5.601130 2.745879 3.466135 34 H 4.753200 2.555207 4.535667 2.436507 2.001206 35 H 8.051008 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159724 7.701147 5.218341 5.081491 38 H 4.401324 10.880116 8.836432 7.161362 7.042744 39 H 6.755793 12.872451 10.486157 9.439937 9.309648 40 H 7.151526 11.626057 8.227753 9.036206 8.973981 41 H 4.956442 9.342195 5.957301 6.587407 6.559556 42 H 4.939421 6.225820 2.343432 3.304142 4.062891 43 H 3.918032 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348747 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061621 16 C 4.475279 3.854998 3.560115 5.577738 12.911367 17 C 5.184797 4.482952 4.553412 6.620054 13.697033 18 C 5.900348 4.717792 5.056473 6.861018 13.665604 19 C 5.866121 4.240664 4.605395 6.137525 12.895298 20 C 5.215635 3.514260 3.595240 5.044302 12.108642 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990604 6.830283 2.306854 7.773969 24 C 8.884562 8.037238 7.014761 1.343506 6.862568 25 C 10.305960 9.343188 8.376690 2.437962 5.390933 26 C 11.301923 10.508395 9.462056 3.719418 4.831976 27 C 12.620206 11.729119 10.728534 4.859946 3.508643 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182521 10.905693 10.120758 4.213868 3.512525 30 C 10.813796 9.585577 8.770747 2.828773 4.834504 31 C 14.433382 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098955 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273053 4.199362 3.669169 5.785433 13.146951 35 H 6.747838 5.627423 6.073651 7.770595 14.310376 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198247 8.888476 7.676603 3.343991 7.714995 38 H 11.147121 10.566945 9.434990 4.079184 5.631210 39 H 13.417759 12.633820 11.585513 5.824471 3.488062 40 H 12.681062 11.251192 10.572452 4.851356 3.494584 41 H 10.218701 8.839071 8.129414 2.461589 5.654825 42 H 4.204201 2.490411 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589397 2.570623 1.398610 17 C 4.850756 4.975855 4.737649 3.845886 2.404916 18 C 5.262223 5.745081 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621120 23 C 8.841169 7.195531 5.650440 4.743410 5.855087 24 C 9.039273 7.619399 5.695112 4.798117 5.768093 25 C 10.400924 9.043797 7.012342 6.164793 7.039774 26 C 11.509350 10.012564 8.131277 7.303397 8.254861 27 C 12.774091 11.334869 9.365835 8.561146 9.447982 28 C 13.040302 11.776568 9.626636 8.842445 9.595782 29 C 12.078876 10.971221 8.707088 7.933531 8.578061 30 C 10.736700 9.601398 7.367138 6.560581 7.248409 31 C 14.413015 13.184205 10.998361 10.236347 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067667 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563192 5.689704 6.816543 38 H 11.481273 9.846259 8.173414 7.352791 8.398456 39 H 13.641692 12.119748 10.246296 9.451095 10.383332 40 H 12.469293 11.511972 9.159505 8.424866 8.945169 41 H 10.031191 9.057589 6.731274 5.943818 6.505295 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089221 5.470137 4.288867 23 C 6.443190 7.632940 8.229562 7.774559 6.664531 24 C 6.548692 7.633811 7.999291 7.380098 6.304284 25 C 7.851820 8.847348 9.090761 8.413261 7.412851 26 C 8.979910 10.010942 10.346708 9.736216 8.728456 27 C 10.203109 11.171038 11.414695 10.762296 9.809444 28 C 10.436161 11.302927 11.375517 10.633688 9.759846 29 C 9.488972 10.292178 10.250902 9.440878 8.607174 30 C 8.163720 9.024848 9.053230 8.259838 7.358774 31 C 11.795119 12.613644 12.624020 11.864162 11.041693 32 H 5.005560 5.248924 5.513555 5.407298 5.112090 33 H 4.298771 5.443532 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861631 3.898282 2.685515 37 H 7.298824 8.492483 9.167838 8.784355 7.692203 38 H 9.029295 10.128586 10.602698 10.077402 9.028760 39 H 11.088527 12.080366 12.383977 11.772533 10.809203 40 H 9.900597 10.605983 10.423782 9.553108 8.808430 41 H 7.490967 8.284575 8.200082 7.335851 6.471753 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220265 4.269945 2.798287 29 C 6.471813 5.546467 4.968245 3.758878 2.422719 30 C 5.106327 4.161621 3.791413 2.479557 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644906 7.241355 8.686906 34 H 3.877925 4.602574 6.254228 6.589413 7.958680 35 H 6.017404 7.071570 9.156898 8.892209 9.919484 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219149 4.854648 2.718950 2.747662 2.166344 39 H 8.166647 6.883727 5.063788 4.656661 3.406818 40 H 6.950096 6.186250 5.913346 4.627141 3.406991 41 H 4.470017 3.766177 4.061770 2.666666 2.147617 42 H 2.704528 3.907151 6.125395 5.930431 7.121787 43 H 2.774475 3.498904 5.240922 5.406958 6.719445 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514776 13.762909 13.980270 12.975098 11.647440 33 H 9.542522 10.893591 11.451541 10.755940 9.386311 34 H 8.972992 10.252533 10.626295 9.791791 8.445580 35 H 11.171576 12.191704 12.097094 10.955524 9.814582 36 H 6.257555 7.326544 7.312980 6.216657 4.919298 37 H 2.892375 4.226071 5.273718 5.306894 4.315681 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324852 9.473221 9.583813 8.563349 7.278417 43 H 7.728774 8.978030 9.337701 8.526211 7.202063 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012837 5.207628 3.827118 0.000000 35 H 13.300735 6.174462 7.348741 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833236 37 H 6.606349 10.720661 7.257670 7.001217 10.079053 38 H 4.580096 12.516855 9.272417 8.892863 11.458221 39 H 2.671814 14.649742 11.612882 11.070322 13.162578 40 H 2.675402 13.315051 11.383892 10.304202 11.068609 41 H 4.599145 10.896253 8.953767 7.886449 8.948009 42 H 10.905728 4.580045 3.836974 4.518339 6.150423 43 H 10.711543 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615601 2.223468 0.000000 39 H 8.329292 4.671251 2.453896 0.000000 40 H 6.537296 6.331605 4.959601 4.303347 0.000000 41 H 4.105431 4.795781 4.299968 4.959029 2.482000 42 H 2.687251 7.101650 8.496503 10.406132 8.900104 43 H 3.322580 6.073734 7.688770 9.800064 9.057606 41 42 43 41 H 0.000000 42 H 6.537960 0.000000 43 H 6.687922 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350127713 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000031 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 117. Iteration 1 A*A^-1 deviation from orthogonality is 5.26D-15 for 1717 221. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 117. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2726 2496. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000373 -0.000000008 -0.000000066 2 9 -0.000000773 -0.000000186 0.000000362 3 9 -0.000000494 0.000000241 0.000000049 4 8 -0.000000152 0.000000096 -0.000000111 5 1 -0.000000022 -0.000000021 0.000000017 6 7 -0.000000625 0.000000421 -0.000000469 7 7 -0.000000680 0.000000373 -0.000000352 8 7 -0.000000488 0.000000397 -0.000000412 9 7 0.000000268 -0.000000113 -0.000000076 10 7 0.000001136 -0.000000436 0.000000328 11 6 -0.000000775 0.000000434 -0.000000406 12 6 -0.000000361 0.000000372 -0.000000409 13 6 -0.000000276 0.000000310 -0.000000333 14 6 -0.000000227 0.000000159 -0.000000057 15 6 -0.000000499 -0.000000097 0.000000005 16 6 -0.000000466 0.000000007 0.000000195 17 6 -0.000000688 -0.000000122 0.000000292 18 6 -0.000000976 -0.000000282 0.000000227 19 6 -0.000000868 0.000000354 0.000000127 20 6 -0.000000658 -0.000000249 0.000000008 21 6 -0.000000129 0.000000059 0.000000037 22 6 0.000000160 0.000000077 -0.000000013 23 6 0.000000602 -0.000000169 0.000000004 24 6 0.000000536 -0.000000010 -0.000000030 25 6 0.000000619 -0.000000193 0.000000161 26 6 0.000000857 -0.000000248 0.000000253 27 6 0.000000986 -0.000000162 0.000000199 28 6 0.000000867 -0.000000271 0.000000325 29 6 0.000000636 -0.000000354 0.000000344 30 6 0.000000493 -0.000000082 0.000000221 31 6 0.000001085 -0.000000440 0.000000108 32 1 -0.000000968 0.000000480 -0.000000455 33 1 -0.000000208 0.000000358 -0.000000443 34 1 -0.000000391 -0.000000016 0.000000113 35 1 -0.000001021 -0.000000160 0.000000402 36 1 -0.000000189 -0.000000021 -0.000000041 37 1 0.000000772 -0.000000133 0.000000047 38 1 0.000000976 -0.000000206 0.000000078 39 1 0.000001210 -0.000000304 0.000000150 40 1 0.000000565 -0.000000316 0.000000251 41 1 0.000000333 -0.000000186 0.000000173 42 1 -0.000000397 0.000000287 -0.000000348 43 1 -0.000000142 0.000000361 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001210 RMS 0.000000435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000047 Search for a local minimum. Step number 116 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 116 DE= -3.05D-11 DEPred=-2.51D-12 R= 1.21D+01 Trust test= 1.21D+01 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00086 0.00370 0.00430 0.00479 0.00870 Eigenvalues --- 0.01243 0.01512 0.01537 0.01708 0.01788 Eigenvalues --- 0.01823 0.01883 0.01959 0.02023 0.02060 Eigenvalues --- 0.02064 0.02083 0.02127 0.02133 0.02159 Eigenvalues --- 0.02170 0.02179 0.02201 0.02209 0.02279 Eigenvalues --- 0.02297 0.02353 0.02438 0.02486 0.02507 Eigenvalues --- 0.02563 0.03761 0.04678 0.04904 0.05093 Eigenvalues --- 0.05513 0.06214 0.06508 0.07326 0.07452 Eigenvalues --- 0.07850 0.08295 0.09485 0.12698 0.13012 Eigenvalues --- 0.15408 0.15595 0.15837 0.15900 0.15974 Eigenvalues --- 0.15993 0.16004 0.16008 0.16032 0.16121 Eigenvalues --- 0.16239 0.16590 0.19068 0.20722 0.22038 Eigenvalues --- 0.22642 0.22945 0.23136 0.23337 0.23684 Eigenvalues --- 0.23882 0.24389 0.24643 0.24829 0.24906 Eigenvalues --- 0.25069 0.25184 0.25554 0.25847 0.26093 Eigenvalues --- 0.27174 0.28462 0.31929 0.33734 0.34130 Eigenvalues --- 0.34396 0.34618 0.34973 0.35213 0.35321 Eigenvalues --- 0.35359 0.35406 0.35458 0.35551 0.35709 Eigenvalues --- 0.35885 0.35983 0.36347 0.36594 0.39633 Eigenvalues --- 0.40441 0.40857 0.41191 0.41801 0.42396 Eigenvalues --- 0.43364 0.43693 0.44626 0.45386 0.45638 Eigenvalues --- 0.46204 0.46492 0.46694 0.46991 0.49070 Eigenvalues --- 0.49539 0.50476 0.51572 0.52141 0.52245 Eigenvalues --- 0.53198 0.54062 0.54653 0.56056 0.56730 Eigenvalues --- 0.59967 0.66408 1.26353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.29555840D-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= 8.57874623D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55518 R10 2.49550 -0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12875 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13039 D5 -2.89654 -0.00000 0.00000 0.00001 0.00001 -2.89653 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80278 D7 1.26632 0.00000 0.00000 0.00001 0.00001 1.26633 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00001 0.00001 1.78755 D21 -0.32774 0.00000 0.00000 0.00001 0.00001 -0.32773 D22 -2.40450 0.00000 0.00000 0.00001 0.00001 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00001 0.00001 -1.31286 D24 2.85505 -0.00000 0.00000 0.00001 0.00001 2.85505 D25 0.77829 -0.00000 0.00000 0.00001 0.00001 0.77830 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01212 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98403 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10805 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02400 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06256 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01804 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10156 D65 0.09642 0.00000 0.00000 -0.00000 -0.00000 0.09641 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97355 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00001 -0.00001 -3.12294 D78 0.00676 -0.00000 0.00000 -0.00001 -0.00001 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00009 -0.00009 -3.06314 D80 0.07794 -0.00000 0.00000 -0.00009 -0.00009 0.07785 D81 0.09104 -0.00000 0.00000 -0.00010 -0.00010 0.09094 D82 -3.05116 -0.00000 0.00000 -0.00010 -0.00010 -3.05126 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00001 -0.00001 0.01007 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13092 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13939 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00129 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00001 0.00001 3.13323 D94 -0.00584 0.00000 0.00000 0.00001 0.00001 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000358 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.837765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184817 5.343187 7.723528 2 9 0 -0.332768 7.422795 1.451160 3 9 0 2.956421 10.172034 4.812072 4 8 0 2.719907 5.928276 5.038338 5 1 0 1.770043 5.751490 5.008542 6 7 0 5.165572 6.084222 1.616190 7 7 0 4.921299 8.146263 2.518979 8 7 0 4.750162 7.190546 3.460050 9 7 0 1.883256 7.714276 8.752761 10 7 0 -0.100693 9.169690 15.948714 11 6 0 5.167459 7.431774 1.436024 12 6 0 4.895179 5.971197 2.902126 13 6 0 4.418458 7.541100 4.817353 14 6 0 2.919767 7.320824 5.137694 15 6 0 2.017151 8.107166 4.122112 16 6 0 1.204393 7.406596 3.225043 17 6 0 0.443659 8.112345 2.303400 18 6 0 0.410568 9.510666 2.296928 19 6 0 1.250596 10.169592 3.163450 20 6 0 2.056155 9.500027 4.038295 21 6 0 2.568441 7.838161 6.474821 22 6 0 2.205178 7.114603 7.599465 23 6 0 1.744239 5.491289 9.353244 24 6 0 1.633767 6.831453 9.734284 25 6 0 1.264327 7.310650 11.076050 26 6 0 1.086514 6.428550 12.150732 27 6 0 0.735262 6.902405 13.404865 28 6 0 0.556614 8.278249 13.604550 29 6 0 0.734978 9.169373 12.537045 30 6 0 1.085770 8.685221 11.287168 31 6 0 0.194136 8.770672 14.897388 32 1 0 5.361691 7.901473 0.481397 33 1 0 4.795024 5.055318 3.466190 34 1 0 1.195835 6.324203 3.179034 35 1 0 -0.316408 10.018513 1.665153 36 1 0 2.580935 8.914995 6.606242 37 1 0 1.577310 4.609404 9.956275 38 1 0 1.227594 5.360863 12.019465 39 1 0 0.600244 6.214909 14.232751 40 1 0 0.596933 10.233739 12.693989 41 1 0 1.225768 9.366202 10.455180 42 1 0 4.677832 8.588610 4.957665 43 1 0 5.001614 6.923075 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691196 5.447275 0.000000 4 O 2.799803 4.941686 4.256362 0.000000 5 H 2.776670 4.457583 4.581191 0.966635 0.000000 6 N 6.836199 5.661339 5.639523 4.209120 4.811277 7 N 6.514054 5.410071 3.636313 4.014071 4.675819 8 N 5.307634 5.470444 3.732927 2.864656 3.653741 9 N 2.602368 7.636040 4.766685 4.205558 4.229010 10 N 9.355178 14.604266 11.592042 11.725991 11.613402 11 C 7.265745 5.500256 4.878055 4.607351 5.208520 12 C 5.566541 5.616393 5.005368 3.049107 3.775147 13 C 4.273854 5.824036 3.009883 2.352681 3.202087 14 C 3.337325 4.917307 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529038 16 C 5.045321 2.347293 3.638119 2.787517 2.498041 17 C 6.330692 1.343365 4.104842 4.175087 3.827627 18 C 7.068510 2.372146 3.639330 5.067731 4.830365 19 C 6.705316 3.603314 2.372298 4.864446 4.815996 20 C 5.556691 4.088412 1.364112 3.768031 3.882625 21 C 2.816262 5.816073 2.891751 2.394595 2.672379 22 C 1.775872 6.658664 4.204974 2.869092 2.959781 23 C 1.694703 8.395690 6.633325 4.445368 4.352563 24 C 2.561587 8.533879 6.094019 4.903809 4.849487 25 C 3.994699 9.757141 7.091412 6.362676 6.285013 26 C 4.688754 10.838991 8.447849 7.314669 7.206698 27 C 6.067121 12.012600 9.458336 8.653700 8.537776 28 C 6.771414 12.215878 9.308767 9.142330 9.041475 29 C 6.317569 11.273308 8.100330 8.406858 8.332565 30 C 5.007656 10.017635 6.901942 7.022750 6.963917 31 C 8.196019 13.523884 10.550243 10.566910 10.458882 32 H 8.311788 5.796244 5.449360 5.624788 6.165826 33 H 5.002098 5.996628 5.601129 2.745872 3.466124 34 H 4.753199 2.555207 4.535667 2.436506 2.001203 35 H 8.051007 2.604575 4.542915 6.109634 5.808530 36 H 3.763383 6.106652 2.222652 3.376111 3.635651 37 H 2.427480 9.159724 7.701144 5.218338 5.081492 38 H 4.401325 10.880044 8.836442 7.161361 7.042718 39 H 6.755793 12.872395 10.486161 9.439934 9.309630 40 H 7.151528 11.626133 8.227734 9.036206 8.974009 41 H 4.956444 9.342282 5.957280 6.587409 6.559592 42 H 4.939422 6.225819 2.343435 3.304142 4.062890 43 H 3.918034 6.718726 3.901166 2.532558 3.473099 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022551 6.948119 6.042039 0.000000 10 N 15.578027 14.374477 13.543063 7.605000 0.000000 11 C 1.359544 1.320561 2.080626 8.024988 15.536793 12 C 1.318908 2.208709 1.348748 6.807344 14.331872 13 C 3.595569 2.429320 1.440551 4.684515 12.123623 14 C 4.355894 3.397815 2.486324 3.781253 11.376276 15 C 4.503832 3.317475 2.957680 4.649215 12.061622 16 C 4.475268 3.855000 3.560111 5.577741 12.911373 17 C 5.184785 4.482955 4.553407 6.620058 13.697040 18 C 5.900338 4.717795 5.056470 6.861021 13.665611 19 C 5.866114 4.240668 4.605394 6.137527 12.895300 20 C 5.215629 3.514263 3.595239 5.044303 12.108642 21 C 5.781668 4.612977 3.777322 2.381982 9.932366 22 C 6.754643 5.852604 4.859781 1.339154 8.902269 23 C 8.480513 7.990605 6.830284 2.306854 7.773972 24 C 8.884562 8.037239 7.014762 1.343506 6.862569 25 C 10.305959 9.343188 8.376690 2.437962 5.390933 26 C 11.301940 10.508414 9.462077 3.719421 4.831975 27 C 12.620219 11.729135 10.728551 4.859948 3.508642 28 C 13.029851 11.914603 11.030858 5.061413 2.592649 29 C 12.182504 10.905672 10.120736 4.213865 3.512525 30 C 10.813778 9.585556 8.770724 2.828769 4.834503 31 C 14.433378 13.265028 12.412368 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452475 33 H 2.149057 3.235289 2.135708 6.595172 14.025317 34 H 4.273041 4.199364 3.669163 5.785437 13.146958 35 H 6.747825 5.627425 6.073647 7.770600 14.310386 36 H 6.292395 4.772208 4.192588 2.556566 9.723055 37 H 9.198246 8.888476 7.676602 3.343991 7.715001 38 H 11.147154 10.566983 9.435031 4.079190 5.631209 39 H 13.417783 12.633847 11.585541 5.824474 3.488062 40 H 12.681033 11.251157 10.572416 4.851350 3.494584 41 H 10.218669 8.839032 8.129371 2.461581 5.654824 42 H 4.204201 2.490409 2.050040 4.793420 11.998963 43 H 3.981912 3.228105 2.077921 4.571242 11.838328 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332065 3.274371 1.548294 0.000000 15 C 4.194719 3.785997 2.563213 1.569858 0.000000 16 C 4.348232 3.973229 3.589395 2.570622 1.398609 17 C 4.850753 4.975843 4.737647 3.845886 2.404916 18 C 5.262220 5.745070 5.127856 4.377378 2.807529 19 C 5.081483 5.565769 4.436182 3.846979 2.400050 20 C 4.552988 4.669430 3.166196 2.589098 1.395926 21 C 5.684146 4.654397 2.501601 1.476136 2.431362 22 C 6.845707 5.532493 3.580594 2.571669 3.621121 23 C 8.841170 7.195531 5.650441 4.743409 5.855086 24 C 9.039274 7.619398 5.695113 4.798117 5.768093 25 C 10.400924 9.043797 7.012342 6.164792 7.039775 26 C 11.509367 10.012582 8.131301 7.303401 8.254851 27 C 12.774105 11.334884 9.365855 8.561148 9.447973 28 C 13.040300 11.776566 9.626633 8.842443 9.595783 29 C 12.078858 10.971202 8.707063 7.933526 8.578074 30 C 10.736682 9.601377 7.367111 6.560576 7.248423 31 C 14.413011 13.184202 10.998357 10.236345 10.948524 32 H 1.081507 3.131059 4.451974 5.289731 4.948037 33 H 3.147669 1.080293 2.854217 3.382755 4.178587 34 H 4.476448 3.726450 3.814475 2.793124 2.177823 35 H 6.067662 6.713531 6.204264 5.459752 3.890423 36 H 5.968350 5.267081 2.909330 2.193814 2.672328 37 H 9.666934 7.913517 6.563192 5.689702 6.816543 38 H 11.481307 9.846296 8.173461 7.352800 8.398438 39 H 13.641716 12.119774 10.246329 9.451100 10.383317 40 H 12.469262 11.511940 9.159463 8.424858 8.945189 41 H 10.031157 9.057552 6.731223 5.943809 6.505321 42 H 3.738978 3.335166 1.088227 2.174968 2.830046 43 H 4.104286 2.773777 1.093287 2.151143 3.496034 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764068 2.371307 1.375024 0.000000 20 C 2.401943 2.745117 2.395920 1.364770 0.000000 21 C 3.550765 4.689416 4.990839 4.258810 2.993475 22 C 4.496932 5.669810 6.089224 5.470139 4.288868 23 C 6.443189 7.632938 8.229561 7.774558 6.664530 24 C 6.548693 7.633812 7.999292 7.380099 6.304284 25 C 7.851822 8.847351 9.090763 8.413262 7.412851 26 C 8.979888 10.010913 10.346680 9.736198 8.728448 27 C 10.203092 11.171013 11.414672 10.762280 9.809436 28 C 10.436166 11.302932 11.375522 10.633690 9.759846 29 C 9.489000 10.292214 10.250938 9.440900 8.607183 30 C 8.163749 9.024887 9.053268 8.259862 7.358784 31 C 11.795124 12.613651 12.624026 11.864164 11.041692 32 H 5.005560 5.248923 5.513554 5.407298 5.112090 33 H 4.298755 5.443516 6.359304 6.229801 5.252061 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401206 2.149079 1.088826 2.173297 3.395539 36 H 3.950018 4.871000 4.861636 3.898286 2.685518 37 H 7.298824 8.492482 9.167838 8.784356 7.692202 38 H 9.029253 10.128530 10.602647 10.077371 9.028746 39 H 11.088496 12.080323 12.383935 11.772506 10.809191 40 H 9.900641 10.606044 10.423841 9.553145 8.808445 41 H 7.491021 8.284647 8.200152 7.335897 6.471774 42 H 4.057575 5.019977 5.112656 4.179074 2.923886 43 H 4.455579 5.695734 6.169836 5.485818 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385756 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537114 2.228034 1.397653 0.000000 25 C 4.811475 3.606977 2.551167 1.471888 0.000000 26 C 6.033165 4.736677 3.022746 2.510186 1.401663 27 C 7.229225 5.992358 4.407371 3.779618 2.422799 28 C 7.421197 6.335052 5.220268 4.269946 2.798288 29 C 6.471806 5.546464 4.968249 3.758878 2.422719 30 C 5.106320 4.161618 3.791417 2.479558 1.402105 31 C 8.800371 7.748970 6.625307 5.700066 4.228427 32 H 6.612669 7.826215 9.879505 10.032860 11.374715 33 H 4.664092 5.294518 6.644906 7.241354 8.686905 34 H 3.877928 4.602577 6.254227 6.589415 7.958683 35 H 6.017407 7.071574 9.156897 8.892211 9.919488 36 H 1.084896 2.090239 4.468539 3.875942 4.928141 37 H 4.850540 3.496397 1.081311 2.233824 2.940848 38 H 6.219160 4.854655 2.718946 2.747664 2.166345 39 H 8.166653 6.883730 5.063786 4.656661 3.406818 40 H 6.950086 6.186246 5.913351 4.627141 3.406991 41 H 4.470004 3.766172 4.061776 2.666666 2.147617 42 H 2.704527 3.907150 6.125396 5.930432 7.121786 43 H 2.774475 3.498903 5.240924 5.406960 6.719446 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790148 2.427397 1.401956 0.000000 30 C 2.416259 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514792 13.762922 13.980267 12.975080 11.647422 33 H 9.542541 10.893607 11.451539 10.755921 9.386291 34 H 8.972970 10.252515 10.626301 9.791821 8.445611 35 H 11.171544 12.191677 12.097102 10.955569 9.814629 36 H 6.257561 7.326548 7.312977 6.216647 4.919287 37 H 2.892371 4.226071 5.273723 5.306903 4.315689 38 H 1.084937 2.130276 3.387307 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874872 40 H 3.874827 3.409144 2.157472 1.084695 2.148491 41 H 3.394714 3.874472 3.398520 2.147971 1.084222 42 H 8.324880 9.473243 9.583808 8.563316 7.278382 43 H 7.728811 8.978059 9.337698 8.526176 7.202024 31 32 33 34 35 31 C 0.000000 32 H 15.338837 0.000000 33 H 12.870288 4.163016 0.000000 34 H 12.012844 5.207627 3.827099 0.000000 35 H 13.300744 6.174459 7.348726 4.269267 0.000000 36 H 8.629064 6.802467 5.446028 4.514029 5.833241 37 H 6.606354 10.720661 7.257667 7.001218 10.079054 38 H 4.580095 12.516887 9.272455 8.892820 11.458159 39 H 2.671814 14.649765 11.612909 11.070290 13.162529 40 H 2.675402 13.315022 11.383861 10.304248 11.068683 41 H 4.599145 10.896221 8.953731 7.886504 8.948094 42 H 10.905722 4.580044 3.836976 4.518337 6.150422 43 H 10.711538 5.130923 2.772924 4.500449 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546900 0.000000 38 H 6.615616 2.223453 0.000000 39 H 8.329300 4.671247 2.453894 0.000000 40 H 6.537279 6.331616 4.959600 4.303346 0.000000 41 H 4.105410 4.795791 4.299968 4.959029 2.481999 42 H 2.687249 7.101649 8.496558 10.406171 8.900050 43 H 3.322579 6.073734 7.688840 9.800112 9.057548 41 42 43 41 H 0.000000 42 H 6.537894 0.000000 43 H 6.687850 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156151 0.0582935 0.0551797 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2351801747 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000081 -0.000047 0.000026 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3002 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3046 924. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000390 -0.000000045 -0.000000026 2 9 -0.000000774 -0.000000179 0.000000337 3 9 -0.000000721 -0.000000061 -0.000000266 4 8 -0.000000128 -0.000000014 -0.000000121 5 1 0.000000026 0.000000030 0.000000058 6 7 -0.000000521 0.000000395 -0.000000374 7 7 -0.000000824 0.000000388 -0.000000494 8 7 -0.000000353 0.000000282 -0.000000274 9 7 0.000000282 -0.000000106 0.000000054 10 7 0.000001101 -0.000000387 0.000000444 11 6 -0.000000733 0.000000541 -0.000000493 12 6 -0.000000508 0.000000366 -0.000000530 13 6 -0.000000313 0.000000247 -0.000000318 14 6 -0.000000097 0.000000174 -0.000000046 15 6 -0.000000401 0.000000332 0.000000109 16 6 -0.000000589 -0.000000098 0.000000059 17 6 -0.000000866 -0.000000282 0.000000134 18 6 -0.000000775 0.000000073 0.000000291 19 6 -0.000000642 -0.000000240 0.000000352 20 6 -0.000000655 0.000000296 0.000000187 21 6 -0.000000091 -0.000000001 -0.000000234 22 6 0.000000089 0.000000042 0.000000005 23 6 0.000000571 0.000000039 0.000000061 24 6 0.000000409 -0.000000261 0.000000228 25 6 0.000000648 -0.000000160 0.000000088 26 6 0.000000931 -0.000000225 0.000000004 27 6 0.000001043 -0.000000341 0.000000248 28 6 0.000000888 -0.000000298 0.000000243 29 6 0.000000619 -0.000000199 0.000000147 30 6 0.000000523 -0.000000302 0.000000152 31 6 0.000001020 -0.000000371 0.000000323 32 1 -0.000000963 0.000000475 -0.000000453 33 1 -0.000000221 0.000000397 -0.000000412 34 1 -0.000000406 -0.000000053 0.000000119 35 1 -0.000001096 -0.000000190 0.000000391 36 1 -0.000000161 0.000000095 -0.000000060 37 1 0.000000782 -0.000000090 0.000000003 38 1 0.000001014 -0.000000171 0.000000114 39 1 0.000001230 -0.000000314 0.000000224 40 1 0.000000514 -0.000000280 0.000000282 41 1 0.000000283 -0.000000174 0.000000169 42 1 -0.000000377 0.000000322 -0.000000343 43 1 -0.000000146 0.000000352 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001230 RMS 0.000000438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000063 Search for a local minimum. Step number 117 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 117 DE= 4.68D-11 DEPred=-1.84D-11 R=-2.55D+00 Trust test=-2.55D+00 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00113 0.00344 0.00416 0.00480 0.00864 Eigenvalues --- 0.01230 0.01514 0.01537 0.01707 0.01787 Eigenvalues --- 0.01823 0.01891 0.01967 0.02022 0.02058 Eigenvalues --- 0.02064 0.02088 0.02127 0.02133 0.02164 Eigenvalues --- 0.02170 0.02181 0.02201 0.02208 0.02289 Eigenvalues --- 0.02325 0.02366 0.02433 0.02485 0.02508 Eigenvalues --- 0.02562 0.03804 0.04654 0.04905 0.05152 Eigenvalues --- 0.05514 0.06194 0.06507 0.07251 0.07447 Eigenvalues --- 0.07832 0.08295 0.09501 0.12682 0.12882 Eigenvalues --- 0.15379 0.15619 0.15830 0.15901 0.15971 Eigenvalues --- 0.15995 0.16005 0.16007 0.16034 0.16118 Eigenvalues --- 0.16255 0.16599 0.19001 0.20625 0.22039 Eigenvalues --- 0.22666 0.22947 0.23178 0.23341 0.23682 Eigenvalues --- 0.23878 0.24406 0.24643 0.24818 0.24905 Eigenvalues --- 0.25069 0.25189 0.25534 0.25850 0.26148 Eigenvalues --- 0.27168 0.28452 0.31950 0.33742 0.34126 Eigenvalues --- 0.34401 0.34659 0.34972 0.35215 0.35321 Eigenvalues --- 0.35359 0.35397 0.35460 0.35550 0.35703 Eigenvalues --- 0.35885 0.35984 0.36387 0.36607 0.39606 Eigenvalues --- 0.40440 0.40841 0.41138 0.41796 0.42395 Eigenvalues --- 0.43298 0.43821 0.44627 0.45394 0.45679 Eigenvalues --- 0.46209 0.46482 0.46684 0.46951 0.49103 Eigenvalues --- 0.49464 0.50504 0.51545 0.52109 0.52173 Eigenvalues --- 0.53098 0.53943 0.54590 0.55998 0.56676 Eigenvalues --- 0.59993 0.66360 1.26327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-5.16198673D-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: 0.39569 0.60431 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 -0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 -0.00000 0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 -0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 -0.00000 -0.00000 -0.00000 2.49237 R9 2.55518 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 -0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 -0.00000 0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 -0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 0.00000 2.04146 R18 2.92585 -0.00000 -0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 -0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 -0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 -0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 -0.00000 0.00000 -0.00000 2.59842 R29 2.05758 0.00000 -0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 -0.00000 0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 -0.00000 0.00000 2.05016 R33 2.64118 -0.00000 -0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 -0.00000 0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 -0.00000 0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 -0.00000 0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 -0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 -0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 -0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 -0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 0.00000 2.04888 A1 1.55379 0.00000 -0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 -0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 -0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 -0.00000 0.00000 -0.00000 2.25818 A8 1.96012 0.00000 -0.00000 0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 -0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 -0.00000 0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 -0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 -0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 -0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 -0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 -0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 -0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 -0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 -0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 -0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 -0.00000 0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 -0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 -0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 -0.00000 0.00000 2.15320 A39 2.12875 0.00000 0.00000 -0.00000 0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 -0.00000 0.00000 2.10769 A42 2.10776 0.00000 -0.00000 0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 -0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 -0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 -0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 -0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 -0.00000 0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 0.00000 2.10036 A51 2.23671 -0.00000 -0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 -0.00000 0.00000 2.00008 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 0.00000 -0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 -0.00000 0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 0.00000 2.07758 A58 2.10690 0.00000 -0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 -0.00000 0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 -0.00000 0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 0.00000 2.10084 A63 2.09162 0.00000 -0.00000 0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 -0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 -0.00000 0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 -0.00000 0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 -0.00000 0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 0.00000 2.10092 A70 2.10674 0.00000 -0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 A74 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 -0.00000 0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 -0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D4 3.13039 0.00000 -0.00001 -0.00000 -0.00001 3.13038 D5 -2.89653 0.00000 -0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80278 0.00000 -0.00000 0.00000 -0.00000 -0.80279 D7 1.26633 -0.00000 -0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 -0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 -0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78755 -0.00000 -0.00000 -0.00000 -0.00001 1.78754 D21 -0.32773 -0.00000 -0.00000 -0.00000 -0.00001 -0.32774 D22 -2.40449 -0.00000 -0.00000 -0.00000 -0.00001 -2.40449 D23 -1.31286 0.00000 -0.00000 -0.00000 -0.00001 -1.31286 D24 2.85505 -0.00000 -0.00000 -0.00000 -0.00001 2.85505 D25 0.77830 -0.00000 -0.00000 -0.00000 -0.00001 0.77829 D26 0.01060 0.00000 0.00000 -0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01212 0.00000 -0.00000 0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 -0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 -0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 -0.00000 0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 -0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 0.00000 -0.00000 0.00000 -0.00000 -0.97080 D37 -3.07593 -0.00000 -0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 -0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98403 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 0.00000 0.00000 -0.00000 -0.00000 -0.89376 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 -0.00000 0.00000 -0.03631 D53 -0.02400 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 -0.00000 0.00000 3.04531 D55 0.06256 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 -0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01804 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 -0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 -0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 -0.00000 0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 -0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10156 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09641 -0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97355 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 -0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 -0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 -0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 -0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 -0.00000 0.00000 0.00000 0.01086 D75 0.00814 -0.00000 0.00000 -0.00000 0.00000 0.00814 D76 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D77 -3.12294 -0.00000 0.00001 -0.00000 0.00001 -3.12293 D78 0.00676 0.00000 0.00000 -0.00000 0.00000 0.00676 D79 -3.06314 0.00000 0.00006 0.00000 0.00006 -3.06308 D80 0.07785 0.00000 0.00006 0.00000 0.00006 0.07791 D81 0.09094 0.00000 0.00006 0.00000 0.00006 0.09100 D82 -3.05126 0.00000 0.00006 0.00000 0.00006 -3.05120 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01007 0.00000 0.00001 0.00000 0.00001 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13092 0.00000 0.00001 0.00000 0.00001 -3.13091 D87 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D90 3.13939 0.00000 -0.00000 -0.00000 -0.00000 3.13938 D91 -0.00129 0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 -0.00000 0.00000 -3.14035 D93 3.13323 -0.00000 -0.00001 -0.00000 -0.00001 3.13322 D94 -0.00583 -0.00000 -0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 -0.00000 0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 -0.00000 0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 -0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.552830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184805 5.343186 7.723525 2 9 0 -0.332776 7.422828 1.451169 3 9 0 2.956450 10.172031 4.812074 4 8 0 2.719900 5.928275 5.038334 5 1 0 1.770034 5.751495 5.008542 6 7 0 5.165567 6.084206 1.616187 7 7 0 4.921299 8.146248 2.518976 8 7 0 4.750162 7.190531 3.460047 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100703 9.169688 15.948711 11 6 0 5.167456 7.431758 1.436021 12 6 0 4.895175 5.971182 2.902123 13 6 0 4.418462 7.541086 4.817351 14 6 0 2.919770 7.320821 5.137693 15 6 0 2.017158 8.107173 4.122116 16 6 0 1.204389 7.406612 3.225048 17 6 0 0.443660 8.112369 2.303407 18 6 0 0.410582 9.510690 2.296939 19 6 0 1.250619 10.169607 3.163459 20 6 0 2.056175 9.500034 4.038300 21 6 0 2.568447 7.838159 6.474821 22 6 0 2.205177 7.114602 7.599464 23 6 0 1.744228 5.491289 9.353241 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086573 6.428556 12.150744 27 6 0 0.735319 6.902410 13.404878 28 6 0 0.556609 8.278249 13.604547 29 6 0 0.734913 9.169367 12.537028 30 6 0 1.085708 8.685216 11.287151 31 6 0 0.194128 8.770670 14.897385 32 1 0 5.361687 7.901456 0.481393 33 1 0 4.795020 5.055303 3.466187 34 1 0 1.195822 6.324219 3.179038 35 1 0 -0.316393 10.018545 1.665168 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577287 4.609405 9.956271 38 1 0 1.227706 5.360875 12.019489 39 1 0 0.600349 6.214919 14.232774 40 1 0 0.596820 10.233729 12.693961 41 1 0 1.225661 9.366193 10.455153 42 1 0 4.677845 8.588593 4.957665 43 1 0 5.001613 6.923055 5.505282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071462 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457585 4.581192 0.966635 0.000000 6 N 6.836200 5.661353 5.639522 4.209121 4.811280 7 N 6.514053 5.410069 3.636307 4.014066 4.675816 8 N 5.307635 5.470450 3.732924 2.864655 3.653741 9 N 2.602368 7.636032 4.766687 4.205559 4.229006 10 N 9.355177 14.604249 11.592047 11.725991 11.613397 11 C 7.265745 5.500260 4.878051 4.607348 5.208519 12 C 5.566543 5.616406 5.005367 3.049109 3.775152 13 C 4.273855 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542893 3.622771 2.371065 2.465948 2.529039 16 C 5.045319 2.347293 3.638119 2.787519 2.498043 17 C 6.330690 1.343365 4.104842 4.175088 3.827629 18 C 7.068508 2.372146 3.639330 5.067731 4.830368 19 C 6.705315 3.603314 2.372298 4.864447 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658659 4.204976 2.869093 2.959778 23 C 1.694703 8.395685 6.633326 4.445370 4.352561 24 C 2.561587 8.533872 6.094021 4.903810 4.849484 25 C 3.994698 9.757132 7.091414 6.362677 6.285009 26 C 4.688753 10.839005 8.447847 7.314671 7.206704 27 C 6.067121 12.012611 9.458335 8.653701 8.537780 28 C 6.771413 12.215865 9.308772 9.142330 9.041470 29 C 6.317568 11.273271 8.100338 8.406858 8.332552 30 C 5.007655 10.017598 6.901950 7.022750 6.963903 31 C 8.196017 13.523869 10.550248 10.566911 10.458877 32 H 8.311787 5.796246 5.449356 5.624785 6.165824 33 H 5.002102 5.996646 5.601130 2.745879 3.466133 34 H 4.753197 2.555207 4.535667 2.436507 2.001204 35 H 8.051004 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106648 2.222653 3.376111 3.635650 37 H 2.427481 9.159718 7.701146 5.218340 5.081489 38 H 4.401324 10.880080 8.836436 7.161362 7.042732 39 H 6.755793 12.872420 10.486159 9.439936 9.309639 40 H 7.151527 11.626078 8.227746 9.036206 8.973991 41 H 4.956443 9.342222 5.957293 6.587408 6.559569 42 H 4.939423 6.225821 2.343432 3.304142 4.062891 43 H 3.918035 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374481 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376277 15 C 4.503838 3.317472 2.957682 4.649211 12.061618 16 C 4.475278 3.854998 3.560115 5.577735 12.911364 17 C 5.184797 4.482952 4.553412 6.620051 13.697028 18 C 5.900348 4.717793 5.056473 6.861014 13.665599 19 C 5.866121 4.240664 4.605395 6.137522 12.895293 20 C 5.215634 3.514259 3.595240 5.044300 12.108639 21 C 5.781670 4.612975 3.777322 2.381982 9.932368 22 C 6.754645 5.852603 4.859782 1.339154 8.902269 23 C 8.480514 7.990605 6.830286 2.306854 7.773970 24 C 8.884564 8.037239 7.014763 1.343506 6.862568 25 C 10.305961 9.343189 8.376692 2.437962 5.390933 26 C 11.301932 10.508404 9.462067 3.719419 4.831975 27 C 12.620213 11.729127 10.728543 4.859947 3.508642 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182516 10.905685 10.120751 4.213867 3.512525 30 C 10.813790 9.585570 8.770739 2.828772 4.834503 31 C 14.433382 13.265031 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595176 14.025322 34 H 4.273053 4.199363 3.669169 5.785431 13.146947 35 H 6.747837 5.627424 6.073651 7.770591 14.310369 36 H 6.292396 4.772206 4.192588 2.556567 9.723058 37 H 9.198249 8.888477 7.676605 3.343991 7.714997 38 H 11.147136 10.566962 9.435008 4.079186 5.631209 39 H 13.417771 12.633832 11.585526 5.824473 3.488062 40 H 12.681051 11.251178 10.572439 4.851354 3.494584 41 H 10.218689 8.839056 8.129398 2.461586 5.654824 42 H 4.204201 2.490410 2.050041 4.793422 11.998970 43 H 3.981910 3.228107 2.077921 4.571245 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973240 3.589398 2.570623 1.398610 17 C 4.850756 4.975854 4.737650 3.845886 2.404916 18 C 5.262223 5.745080 5.127857 4.377378 2.807529 19 C 5.081483 5.565776 4.436182 3.846979 2.400050 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532496 3.580596 2.571670 3.621118 23 C 8.841170 7.195533 5.650442 4.743410 5.855084 24 C 9.039275 7.619401 5.695115 4.798117 5.768091 25 C 10.400925 9.043799 7.012344 6.164793 7.039772 26 C 11.509358 10.012574 8.131289 7.303399 8.254854 27 C 12.774098 11.334877 9.365845 8.561147 9.447975 28 C 13.040303 11.776570 9.626637 8.842444 9.595779 29 C 12.078870 10.971216 8.707081 7.933529 8.578063 30 C 10.736694 9.601392 7.367130 6.560579 7.248411 31 C 14.413015 13.184206 10.998362 10.236346 10.948520 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178596 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067666 6.713542 6.204265 5.459752 3.890423 36 H 5.968349 5.267082 2.909330 2.193814 2.672325 37 H 9.666935 7.913521 6.563194 5.689703 6.816541 38 H 11.481288 9.846277 8.173435 7.352794 8.398446 39 H 13.641703 12.119761 10.246312 9.451097 10.383323 40 H 12.469281 11.511961 9.159490 8.424863 8.945174 41 H 10.031178 9.057576 6.731256 5.943814 6.505302 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764068 2.371308 1.375024 0.000000 20 C 2.401943 2.745117 2.395919 1.364770 0.000000 21 C 3.550762 4.689413 4.990836 4.258807 2.993473 22 C 4.496928 5.669805 6.089219 5.470135 4.288866 23 C 6.443186 7.632935 8.229557 7.774556 6.664528 24 C 6.548688 7.633806 7.999286 7.380095 6.304282 25 C 7.851816 8.847343 9.090755 8.413257 7.412849 26 C 8.979896 10.010924 10.346691 9.736205 8.728451 27 C 10.203097 11.171021 11.414679 10.762285 9.809438 28 C 10.436157 11.302921 11.375511 10.633683 9.759843 29 C 9.488978 10.292185 10.250909 9.440881 8.607174 30 C 8.163726 9.024856 9.053239 8.259842 7.358775 31 C 11.795115 12.613639 12.624014 11.864157 11.041690 32 H 5.005561 5.248925 5.513554 5.407298 5.112089 33 H 4.298770 5.443531 6.359317 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861631 3.898282 2.685515 37 H 7.298820 8.492478 9.167833 8.784353 7.692201 38 H 9.029274 10.128558 10.602672 10.077386 9.028752 39 H 11.088510 12.080342 12.383953 11.772517 10.809196 40 H 9.900609 10.606000 10.423797 9.553117 8.808433 41 H 7.490983 8.284597 8.200103 7.335864 6.471759 42 H 4.057578 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695736 6.169837 5.485818 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471810 5.546466 4.968246 3.758878 2.422719 30 C 5.106324 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228426 32 H 6.612668 7.826214 9.879505 10.032860 11.374716 33 H 4.664095 5.294522 6.644909 7.241357 8.686909 34 H 3.877925 4.602572 6.254223 6.589409 7.958676 35 H 6.017403 7.071567 9.156892 8.892203 9.919477 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496397 1.081311 2.233823 2.940846 38 H 6.219153 4.854651 2.718948 2.747663 2.166344 39 H 8.166650 6.883728 5.063787 4.656661 3.406818 40 H 6.950092 6.186248 5.913348 4.627141 3.406991 41 H 4.470012 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121789 43 H 2.774476 3.498906 5.240926 5.406962 6.719449 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514783 13.762915 13.980270 12.975091 11.647433 33 H 9.542532 10.893601 11.451543 10.755935 9.386306 34 H 8.972978 10.252520 10.626292 9.791797 8.445587 35 H 11.171555 12.191685 12.097088 10.955532 9.814592 36 H 6.257558 7.326546 7.312979 6.216653 4.919294 37 H 2.892373 4.226071 5.273720 5.306897 4.315684 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409144 2.157472 1.084695 2.148491 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324865 9.473232 9.583813 8.563338 7.278405 43 H 7.728793 8.978046 9.337704 8.526201 7.202051 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870293 4.163016 0.000000 34 H 12.012834 5.207629 3.827117 0.000000 35 H 13.300729 6.174462 7.348740 4.269267 0.000000 36 H 8.629067 6.802466 5.446031 4.514025 5.833236 37 H 6.606351 10.720662 7.257672 7.001213 10.079047 38 H 4.580096 12.516869 9.272436 8.892841 11.458189 39 H 2.671814 14.649752 11.612896 11.070304 13.162550 40 H 2.675402 13.315040 11.383882 10.304215 11.068628 41 H 4.599145 10.896240 8.953755 7.886466 8.948034 42 H 10.905728 4.580045 3.836974 4.518339 6.150423 43 H 10.711545 5.130924 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615607 2.223462 0.000000 39 H 8.329296 4.671249 2.453895 0.000000 40 H 6.537289 6.331609 4.959600 4.303346 0.000000 41 H 4.105423 4.795785 4.299968 4.959029 2.482000 42 H 2.687250 7.101651 8.496528 10.406150 8.900085 43 H 3.322580 6.073737 7.688802 9.800087 9.057586 41 42 43 41 H 0.000000 42 H 6.537936 0.000000 43 H 6.687896 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2351471078 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000049 0.000028 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2530. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3340 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2530. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 3039 2933. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000379 -0.000000042 -0.000000066 2 9 -0.000000752 -0.000000154 0.000000386 3 9 -0.000000570 0.000000149 -0.000000057 4 8 -0.000000033 0.000000110 -0.000000112 5 1 -0.000000113 -0.000000014 0.000000027 6 7 -0.000000597 0.000000460 -0.000000472 7 7 -0.000000695 0.000000381 -0.000000403 8 7 -0.000000453 0.000000378 -0.000000370 9 7 0.000000239 0.000000027 0.000000092 10 7 0.000001130 -0.000000417 0.000000369 11 6 -0.000000774 0.000000429 -0.000000433 12 6 -0.000000393 0.000000376 -0.000000439 13 6 -0.000000320 0.000000297 -0.000000349 14 6 -0.000000223 0.000000124 -0.000000206 15 6 -0.000000516 0.000000031 -0.000000041 16 6 -0.000000502 -0.000000016 0.000000146 17 6 -0.000000687 0.000000009 0.000000283 18 6 -0.000000821 -0.000000025 0.000000372 19 6 -0.000000922 -0.000000352 0.000000082 20 6 -0.000000692 0.000000110 0.000000021 21 6 -0.000000045 0.000000060 -0.000000145 22 6 0.000000137 -0.000000062 0.000000011 23 6 0.000000576 -0.000000099 0.000000070 24 6 0.000000485 -0.000000199 0.000000107 25 6 0.000000634 -0.000000190 0.000000123 26 6 0.000000882 -0.000000226 0.000000131 27 6 0.000001015 -0.000000309 0.000000173 28 6 0.000000888 -0.000000304 0.000000257 29 6 0.000000646 -0.000000244 0.000000234 30 6 0.000000523 -0.000000202 0.000000161 31 6 0.000001010 -0.000000356 0.000000339 32 1 -0.000000966 0.000000472 -0.000000447 33 1 -0.000000216 0.000000346 -0.000000418 34 1 -0.000000396 -0.000000034 0.000000118 35 1 -0.000000985 -0.000000218 0.000000443 36 1 -0.000000199 0.000000113 -0.000000017 37 1 0.000000775 -0.000000125 0.000000030 38 1 0.000000987 -0.000000201 0.000000091 39 1 0.000001208 -0.000000321 0.000000213 40 1 0.000000541 -0.000000261 0.000000279 41 1 0.000000320 -0.000000156 0.000000152 42 1 -0.000000393 0.000000331 -0.000000338 43 1 -0.000000111 0.000000325 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001208 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000033 Search for a local minimum. Step number 118 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 118 DE= -2.36D-11 DEPred=-2.55D-11 R= 9.26D-01 Trust test= 9.26D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00117 0.00366 0.00448 0.00480 0.00859 Eigenvalues --- 0.01235 0.01511 0.01538 0.01706 0.01788 Eigenvalues --- 0.01823 0.01884 0.01977 0.02022 0.02057 Eigenvalues --- 0.02064 0.02082 0.02127 0.02133 0.02160 Eigenvalues --- 0.02170 0.02180 0.02201 0.02208 0.02281 Eigenvalues --- 0.02297 0.02353 0.02442 0.02485 0.02508 Eigenvalues --- 0.02560 0.03783 0.04586 0.04916 0.05045 Eigenvalues --- 0.05518 0.06231 0.06505 0.07321 0.07450 Eigenvalues --- 0.07848 0.08295 0.09487 0.12679 0.12887 Eigenvalues --- 0.15447 0.15650 0.15831 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16246 0.16590 0.19096 0.20731 0.22041 Eigenvalues --- 0.22637 0.22947 0.23188 0.23350 0.23683 Eigenvalues --- 0.23883 0.24403 0.24648 0.24790 0.24906 Eigenvalues --- 0.25068 0.25184 0.25533 0.25849 0.26128 Eigenvalues --- 0.27183 0.28501 0.31941 0.33738 0.34192 Eigenvalues --- 0.34428 0.34671 0.34978 0.35221 0.35324 Eigenvalues --- 0.35360 0.35405 0.35456 0.35551 0.35710 Eigenvalues --- 0.35885 0.35981 0.36479 0.36611 0.39651 Eigenvalues --- 0.40446 0.40857 0.41166 0.41778 0.42395 Eigenvalues --- 0.43296 0.43731 0.44638 0.45387 0.45685 Eigenvalues --- 0.46209 0.46470 0.46672 0.46948 0.49096 Eigenvalues --- 0.49290 0.50558 0.51585 0.52161 0.52507 Eigenvalues --- 0.53220 0.54052 0.54608 0.56056 0.56737 Eigenvalues --- 0.60020 0.66419 1.26359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-7.73549560D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16610453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 -0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00008 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01212 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94749 -0.00000 0.00000 0.00000 0.00000 -1.94749 D48 1.20700 -0.00000 0.00000 0.00000 0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89376 -0.00000 0.00000 0.00000 0.00000 -0.89376 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06308 -0.00000 0.00000 -0.00003 -0.00003 -3.06311 D80 0.07791 -0.00000 0.00000 -0.00003 -0.00003 0.07788 D81 0.09100 -0.00000 0.00000 -0.00003 -0.00003 0.09097 D82 -3.05120 -0.00000 0.00000 -0.00003 -0.00003 -3.05123 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13939 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13323 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.241384D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184811 5.343186 7.723527 2 9 0 -0.332775 7.422814 1.451168 3 9 0 2.956439 10.172032 4.812073 4 8 0 2.719905 5.928275 5.038335 5 1 0 1.770039 5.751492 5.008544 6 7 0 5.165571 6.084213 1.616187 7 7 0 4.921297 8.146255 2.518976 8 7 0 4.750163 7.190538 3.460047 9 7 0 1.883258 7.714275 8.752761 10 7 0 -0.100700 9.169691 15.948711 11 6 0 5.167456 7.431765 1.436021 12 6 0 4.895180 5.971189 2.902123 13 6 0 4.418461 7.541092 4.817351 14 6 0 2.919770 7.320822 5.137693 15 6 0 2.017155 8.107170 4.122115 16 6 0 1.204390 7.406605 3.225047 17 6 0 0.443658 8.112359 2.303406 18 6 0 0.410574 9.510680 2.296937 19 6 0 1.250608 10.169600 3.163457 20 6 0 2.056167 9.500031 4.038299 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205179 7.114602 7.599464 23 6 0 1.744233 5.491289 9.353243 24 6 0 1.633766 6.831452 9.734283 25 6 0 1.264325 7.310650 11.076049 26 6 0 1.086545 6.428553 12.150738 27 6 0 0.735292 6.902408 13.404872 28 6 0 0.556610 8.278250 13.604548 29 6 0 0.734942 9.169370 12.537035 30 6 0 1.085736 8.685218 11.287158 31 6 0 0.194130 8.770672 14.897385 32 1 0 5.361686 7.901464 0.481393 33 1 0 4.795027 5.055310 3.466188 34 1 0 1.195827 6.324212 3.179038 35 1 0 -0.316403 10.018532 1.665166 36 1 0 2.580946 8.914993 6.606242 37 1 0 1.577297 4.609404 9.956272 38 1 0 1.227653 5.360869 12.019478 39 1 0 0.600299 6.214915 14.232763 40 1 0 0.596872 10.233734 12.693973 41 1 0 1.225710 9.366196 10.455164 42 1 0 4.677841 8.588600 4.957664 43 1 0 5.001615 6.923064 5.505282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071462 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776667 4.457586 4.581192 0.966635 0.000000 6 N 6.836201 5.661351 5.639522 4.209120 4.811281 7 N 6.514055 5.410070 3.636308 4.014067 4.675817 8 N 5.307636 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229006 10 N 9.355178 14.604253 11.592045 11.725992 11.613398 11 C 7.265746 5.500260 4.878052 4.607348 5.208520 12 C 5.566544 5.616404 5.005367 3.049109 3.775152 13 C 4.273856 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045319 2.347293 3.638119 2.787518 2.498043 17 C 6.330690 1.343365 4.104842 4.175087 3.827630 18 C 7.068508 2.372146 3.639330 5.067731 4.830368 19 C 6.705315 3.603313 2.372298 4.864446 4.815997 20 C 5.556691 4.088412 1.364112 3.768031 3.882626 21 C 2.816263 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959778 23 C 1.694703 8.395686 6.633327 4.445371 4.352560 24 C 2.561587 8.533873 6.094021 4.903810 4.849484 25 C 3.994698 9.757133 7.091414 6.362677 6.285009 26 C 4.688754 10.838996 8.447849 7.314672 7.206699 27 C 6.067121 12.012603 9.458337 8.653702 8.537777 28 C 6.771414 12.215867 9.308770 9.142331 9.041471 29 C 6.317568 11.273284 8.100335 8.406859 8.332556 30 C 5.007655 10.017611 6.901947 7.022751 6.963908 31 C 8.196018 13.523872 10.550246 10.566912 10.458878 32 H 8.311789 5.796245 5.449356 5.624785 6.165826 33 H 5.002103 5.996643 5.601130 2.745878 3.466133 34 H 4.753197 2.555207 4.535667 2.436507 2.001205 35 H 8.051004 2.604575 4.542914 6.109634 5.808532 36 H 3.763383 6.106649 2.222653 3.376111 3.635649 37 H 2.427481 9.159719 7.701146 5.218341 5.081489 38 H 4.401325 10.880061 8.836440 7.161363 7.042724 39 H 6.755794 12.872406 10.486161 9.439936 9.309633 40 H 7.151527 11.626099 8.227740 9.036206 8.973997 41 H 4.956443 9.342246 5.957287 6.587409 6.559577 42 H 4.939424 6.225821 2.343433 3.304142 4.062891 43 H 3.918036 6.718728 3.901164 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948120 6.042041 0.000000 10 N 15.578030 14.374480 13.543066 7.605000 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536796 12 C 1.318908 2.208709 1.348748 6.807347 14.331876 13 C 3.595569 2.429320 1.440551 4.684517 12.123627 14 C 4.355895 3.397813 2.486324 3.781253 11.376277 15 C 4.503837 3.317472 2.957682 4.649212 12.061619 16 C 4.475277 3.854999 3.560115 5.577736 12.911366 17 C 5.184795 4.482953 4.553412 6.620052 13.697030 18 C 5.900347 4.717794 5.056473 6.861015 13.665600 19 C 5.866120 4.240665 4.605395 6.137523 12.895293 20 C 5.215633 3.514260 3.595240 5.044301 12.108638 21 C 5.781669 4.612975 3.777322 2.381983 9.932367 22 C 6.754645 5.852604 4.859782 1.339154 8.902269 23 C 8.480515 7.990606 6.830287 2.306854 7.773971 24 C 8.884565 8.037240 7.014764 1.343506 6.862569 25 C 10.305962 9.343189 8.376692 2.437962 5.390933 26 C 11.301937 10.508410 9.462073 3.719420 4.831975 27 C 12.620218 11.729132 10.728548 4.859948 3.508642 28 C 13.029854 11.914605 11.030861 5.061413 2.592649 29 C 12.182511 10.905680 10.120745 4.213866 3.512525 30 C 10.813785 9.585564 8.770733 2.828770 4.834504 31 C 14.433382 13.265030 12.412371 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452477 33 H 2.149057 3.235289 2.135708 6.595175 14.025322 34 H 4.273051 4.199363 3.669168 5.785432 13.146950 35 H 6.747836 5.627425 6.073651 7.770592 14.310371 36 H 6.292396 4.772206 4.192588 2.556567 9.723056 37 H 9.198249 8.888478 7.676606 3.343991 7.714999 38 H 11.147147 10.566973 9.435021 4.079188 5.631209 39 H 13.417779 12.633840 11.585535 5.824474 3.488062 40 H 12.681043 11.251168 10.572429 4.851352 3.494584 41 H 10.218680 8.839044 8.129386 2.461583 5.654824 42 H 4.204201 2.490410 2.050041 4.793422 11.998968 43 H 3.981911 3.228107 2.077921 4.571245 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127858 4.377378 2.807529 19 C 5.081484 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845708 5.532496 3.580596 2.571670 3.621119 23 C 8.841171 7.195534 5.650443 4.743410 5.855085 24 C 9.039276 7.619402 5.695116 4.798118 5.768091 25 C 10.400925 9.043800 7.012345 6.164793 7.039773 26 C 11.509363 10.012580 8.131296 7.303401 8.254852 27 C 12.774102 11.334882 9.365851 8.561148 9.447973 28 C 13.040302 11.776570 9.626636 8.842444 9.595780 29 C 12.078865 10.971210 8.707073 7.933528 8.578066 30 C 10.736689 9.601386 7.367122 6.560578 7.248415 31 C 14.413014 13.184206 10.998361 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178595 34 H 4.476452 3.726462 3.814478 2.793124 2.177823 35 H 6.067667 6.713541 6.204265 5.459752 3.890423 36 H 5.968349 5.267082 2.909330 2.193814 2.672326 37 H 9.666936 7.913522 6.563195 5.689704 6.816541 38 H 11.481299 9.846288 8.173449 7.352798 8.398442 39 H 13.641711 12.119769 10.246321 9.451100 10.383319 40 H 12.469272 11.511952 9.159478 8.424860 8.945179 41 H 10.031168 9.057566 6.731241 5.943811 6.505309 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745117 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258807 2.993474 22 C 4.496929 5.669807 6.089220 5.470135 4.288866 23 C 6.443186 7.632935 8.229557 7.774555 6.664529 24 C 6.548689 7.633807 7.999286 7.380095 6.304282 25 C 7.851817 8.847344 9.090756 8.413257 7.412849 26 C 8.979891 10.010917 10.346683 9.736199 8.728448 27 C 10.203093 11.171015 11.414672 10.762280 9.809436 28 C 10.436159 11.302923 11.375512 10.633683 9.759843 29 C 9.488985 10.292195 10.250918 9.440887 8.607176 30 C 8.163735 9.024867 9.053248 8.259848 7.358778 31 C 11.795117 12.613641 12.624015 11.864157 11.041689 32 H 5.005561 5.248925 5.513555 5.407298 5.112090 33 H 4.298768 5.443529 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870998 4.861632 3.898283 2.685516 37 H 7.298821 8.492478 9.167833 8.784352 7.692201 38 H 9.029263 10.128543 10.602658 10.077377 9.028749 39 H 11.088502 12.080331 12.383942 11.772509 10.809192 40 H 9.900620 10.606016 10.423812 9.553126 8.808436 41 H 7.490998 8.284617 8.200122 7.335876 6.471764 42 H 4.057577 5.019979 5.112657 4.179074 2.923887 43 H 4.455581 5.695735 6.169838 5.485818 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228035 1.397653 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033164 4.736676 3.022747 2.510186 1.401663 27 C 7.229225 5.992358 4.407371 3.779618 2.422799 28 C 7.421198 6.335052 5.220268 4.269945 2.798288 29 C 6.471808 5.546465 4.968248 3.758878 2.422719 30 C 5.106322 4.161619 3.791416 2.479558 1.402105 31 C 8.800372 7.748970 6.625307 5.700066 4.228427 32 H 6.612668 7.826215 9.879506 10.032861 11.374716 33 H 4.664095 5.294522 6.644910 7.241358 8.686909 34 H 3.877925 4.602573 6.254224 6.589410 7.958677 35 H 6.017404 7.071568 9.156892 8.892203 9.919478 36 H 1.084896 2.090239 4.468540 3.875943 4.928141 37 H 4.850541 3.496398 1.081311 2.233823 2.940847 38 H 6.219157 4.854653 2.718947 2.747664 2.166344 39 H 8.166652 6.883729 5.063787 4.656661 3.406818 40 H 6.950089 6.186247 5.913349 4.627141 3.406991 41 H 4.470008 3.766173 4.061774 2.666666 2.147617 42 H 2.704528 3.907152 6.125398 5.930434 7.121789 43 H 2.774476 3.498906 5.240928 5.406963 6.719449 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514789 13.762920 13.980269 12.975086 11.647428 33 H 9.542539 10.893606 11.451544 10.755930 9.386300 34 H 8.972973 10.252516 10.626294 9.791806 8.445596 35 H 11.171545 12.191676 12.097089 10.955543 9.814603 36 H 6.257560 7.326547 7.312978 6.216650 4.919290 37 H 2.892373 4.226071 5.273722 5.306900 4.315687 38 H 1.084937 2.130277 3.387307 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409144 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324874 9.473239 9.583812 8.563329 7.278395 43 H 7.728803 8.978054 9.337703 8.526191 7.202040 31 32 33 34 35 31 C 0.000000 32 H 15.338840 0.000000 33 H 12.870293 4.163016 0.000000 34 H 12.012836 5.207629 3.827114 0.000000 35 H 13.300730 6.174463 7.348738 4.269267 0.000000 36 H 8.629065 6.802466 5.446030 4.514026 5.833237 37 H 6.606353 10.720663 7.257673 7.001214 10.079048 38 H 4.580096 12.516879 9.272448 8.892830 11.458172 39 H 2.671814 14.649760 11.612905 11.070296 13.162535 40 H 2.675402 13.315031 11.383874 10.304227 11.068647 41 H 4.599145 10.896231 8.953745 7.886481 8.948056 42 H 10.905726 4.580045 3.836975 4.518339 6.150424 43 H 10.711544 5.130924 2.772921 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615611 2.223459 0.000000 39 H 8.329298 4.671249 2.453895 0.000000 40 H 6.537284 6.331613 4.959600 4.303347 0.000000 41 H 4.105417 4.795788 4.299968 4.959029 2.482000 42 H 2.687250 7.101652 8.496544 10.406161 8.900069 43 H 3.322580 6.073738 7.688822 9.800101 9.057569 41 42 43 41 H 0.000000 42 H 6.537917 0.000000 43 H 6.687876 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551797 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350610634 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000022 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3071. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1717 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3071. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2600 1226. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000386 -0.000000005 -0.000000049 2 9 -0.000000779 -0.000000186 0.000000354 3 9 -0.000000632 0.000000090 -0.000000102 4 8 -0.000000131 0.000000080 -0.000000114 5 1 -0.000000028 -0.000000001 0.000000016 6 7 -0.000000563 0.000000418 -0.000000411 7 7 -0.000000754 0.000000427 -0.000000381 8 7 -0.000000418 0.000000339 -0.000000362 9 7 0.000000247 -0.000000113 0.000000073 10 7 0.000001122 -0.000000421 0.000000364 11 6 -0.000000762 0.000000421 -0.000000451 12 6 -0.000000462 0.000000365 -0.000000462 13 6 -0.000000244 0.000000307 -0.000000328 14 6 -0.000000178 0.000000018 -0.000000065 15 6 -0.000000423 0.000000167 0.000000083 16 6 -0.000000552 -0.000000129 0.000000112 17 6 -0.000000797 -0.000000254 0.000000199 18 6 -0.000000908 -0.000000080 0.000000236 19 6 -0.000000699 0.000000069 0.000000313 20 6 -0.000000604 0.000000103 0.000000067 21 6 -0.000000126 0.000000077 0.000000045 22 6 0.000000148 -0.000000007 -0.000000049 23 6 0.000000577 -0.000000045 0.000000031 24 6 0.000000509 -0.000000085 -0.000000001 25 6 0.000000644 -0.000000179 0.000000116 26 6 0.000000898 -0.000000201 0.000000111 27 6 0.000001041 -0.000000347 0.000000183 28 6 0.000000893 -0.000000300 0.000000222 29 6 0.000000640 -0.000000248 0.000000153 30 6 0.000000499 -0.000000208 0.000000192 31 6 0.000001015 -0.000000348 0.000000357 32 1 -0.000000965 0.000000487 -0.000000457 33 1 -0.000000211 0.000000378 -0.000000444 34 1 -0.000000391 -0.000000054 0.000000108 35 1 -0.000001078 -0.000000156 0.000000361 36 1 -0.000000181 0.000000029 -0.000000053 37 1 0.000000778 -0.000000105 0.000000018 38 1 0.000000997 -0.000000189 0.000000104 39 1 0.000001221 -0.000000308 0.000000210 40 1 0.000000527 -0.000000287 0.000000281 41 1 0.000000296 -0.000000187 0.000000191 42 1 -0.000000405 0.000000313 -0.000000343 43 1 -0.000000153 0.000000357 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001221 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000031 Search for a local minimum. Step number 119 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 119 DE= 5.91D-12 DEPred=-2.24D-12 R=-2.64D+00 Trust test=-2.64D+00 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00119 0.00361 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01517 0.01538 0.01707 0.01788 Eigenvalues --- 0.01824 0.01889 0.01981 0.02023 0.02059 Eigenvalues --- 0.02064 0.02090 0.02127 0.02133 0.02164 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02290 Eigenvalues --- 0.02316 0.02358 0.02437 0.02485 0.02508 Eigenvalues --- 0.02564 0.03787 0.04564 0.04892 0.05031 Eigenvalues --- 0.05518 0.06230 0.06507 0.07320 0.07452 Eigenvalues --- 0.07844 0.08296 0.09496 0.12688 0.12949 Eigenvalues --- 0.15486 0.15655 0.15838 0.15905 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16632 0.19084 0.20757 0.22042 Eigenvalues --- 0.22650 0.22949 0.23208 0.23358 0.23687 Eigenvalues --- 0.23881 0.24403 0.24647 0.24799 0.24906 Eigenvalues --- 0.25069 0.25181 0.25544 0.25850 0.26127 Eigenvalues --- 0.27200 0.28505 0.31954 0.33739 0.34193 Eigenvalues --- 0.34431 0.34659 0.34975 0.35218 0.35325 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35885 0.35984 0.36508 0.36598 0.39671 Eigenvalues --- 0.40481 0.40892 0.41190 0.41770 0.42394 Eigenvalues --- 0.43322 0.43797 0.44642 0.45399 0.45728 Eigenvalues --- 0.46214 0.46505 0.46690 0.47004 0.49088 Eigenvalues --- 0.49419 0.50541 0.51598 0.52160 0.52430 Eigenvalues --- 0.53242 0.54071 0.54681 0.56062 0.56747 Eigenvalues --- 0.60022 0.66443 1.26365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.12319305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.18649767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 -0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 0.00000 0.00000 -0.00000 -0.00000 -0.32773 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01212 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94749 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89376 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 0.00000 0.00000 0.00001 0.00001 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06311 0.00000 0.00000 0.00005 0.00005 -3.06306 D80 0.07788 0.00000 0.00000 0.00005 0.00005 0.07793 D81 0.09097 0.00000 0.00000 0.00005 0.00005 0.09102 D82 -3.05123 0.00000 0.00000 0.00005 0.00005 -3.05118 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13939 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13323 0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.990738D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184799 5.343186 7.723525 2 9 0 -0.332774 7.422839 1.451165 3 9 0 2.956456 10.172030 4.812076 4 8 0 2.719893 5.928275 5.038333 5 1 0 1.770026 5.751498 5.008541 6 7 0 5.165563 6.084200 1.616188 7 7 0 4.921301 8.146243 2.518978 8 7 0 4.750161 7.190526 3.460049 9 7 0 1.883257 7.714276 8.752761 10 7 0 -0.100702 9.169687 15.948712 11 6 0 5.167458 7.431752 1.436023 12 6 0 4.895170 5.971177 2.902124 13 6 0 4.418460 7.541081 4.817352 14 6 0 2.919767 7.320820 5.137693 15 6 0 2.017159 8.107176 4.122115 16 6 0 1.204390 7.406617 3.225045 17 6 0 0.443664 8.112377 2.303404 18 6 0 0.410590 9.510699 2.296936 19 6 0 1.250628 10.169612 3.163457 20 6 0 2.056181 9.500036 4.038300 21 6 0 2.568446 7.838158 6.474821 22 6 0 2.205174 7.114602 7.599464 23 6 0 1.744223 5.491290 9.353241 24 6 0 1.633763 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086598 6.428558 12.150750 27 6 0 0.735345 6.902412 13.404884 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734889 9.169365 12.537023 30 6 0 1.085683 8.685214 11.287146 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361691 7.901451 0.481395 33 1 0 4.795010 5.055298 3.466187 34 1 0 1.195819 6.324224 3.179035 35 1 0 -0.316381 10.018556 1.665164 36 1 0 2.580952 8.914992 6.606244 37 1 0 1.577279 4.609406 9.956270 38 1 0 1.227753 5.360879 12.019500 39 1 0 0.600395 6.214922 14.232786 40 1 0 0.596776 10.233724 12.693952 41 1 0 1.225617 9.366189 10.455143 42 1 0 4.677847 8.588587 4.957667 43 1 0 5.001610 6.923048 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071465 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661351 5.639522 4.209121 4.811280 7 N 6.514052 5.410069 3.636307 4.014067 4.675816 8 N 5.307634 5.470449 3.732924 2.864655 3.653742 9 N 2.602368 7.636035 4.766688 4.205559 4.229007 10 N 9.355177 14.604253 11.592049 11.725992 11.613397 11 C 7.265744 5.500259 4.878051 4.607348 5.208519 12 C 5.566542 5.616404 5.005367 3.049108 3.775152 13 C 4.273853 5.824039 3.009880 2.352681 3.202087 14 C 3.337325 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622772 2.371065 2.465948 2.529040 16 C 5.045321 2.347293 3.638119 2.787519 2.498043 17 C 6.330693 1.343365 4.104842 4.175088 3.827629 18 C 7.068511 2.372146 3.639330 5.067731 4.830368 19 C 6.705317 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816071 2.891753 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959778 23 C 1.694703 8.395690 6.633327 4.445370 4.352562 24 C 2.561587 8.533876 6.094021 4.903810 4.849485 25 C 3.994698 9.757136 7.091415 6.362677 6.285010 26 C 4.688753 10.839019 8.447846 7.314671 7.206708 27 C 6.067120 12.012624 9.458335 8.653701 8.537784 28 C 6.771413 12.215869 9.308773 9.142330 9.041471 29 C 6.317567 11.273265 8.100341 8.406858 8.332549 30 C 5.007654 10.017591 6.901953 7.022750 6.963900 31 C 8.196017 13.523873 10.550249 10.566911 10.458877 32 H 8.311787 5.796245 5.449356 5.624785 6.165825 33 H 5.002100 5.996644 5.601129 2.745878 3.466133 34 H 4.753199 2.555207 4.535667 2.436507 2.001205 35 H 8.051007 2.604575 4.542915 6.109635 5.808532 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159722 7.701147 5.218341 5.081491 38 H 4.401324 10.880102 8.836433 7.161362 7.042740 39 H 6.755793 12.872439 10.486158 9.439936 9.309645 40 H 7.151526 11.626065 8.227750 9.036206 8.973985 41 H 4.956442 9.342206 5.957298 6.587408 6.559561 42 H 4.939421 6.225821 2.343432 3.304142 4.062891 43 H 3.918033 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042040 0.000000 10 N 15.578031 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355895 3.397812 2.486324 3.781253 11.376277 15 C 4.503837 3.317471 2.957681 4.649213 12.061620 16 C 4.475277 3.854998 3.560115 5.577737 12.911366 17 C 5.184795 4.482952 4.553411 6.620053 13.697031 18 C 5.900346 4.717792 5.056472 6.861017 13.665604 19 C 5.866119 4.240662 4.605394 6.137524 12.895297 20 C 5.215633 3.514259 3.595239 5.044302 12.108641 21 C 5.781669 4.612975 3.777322 2.381982 9.932368 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990604 6.830284 2.306854 7.773969 24 C 8.884563 8.037238 7.014762 1.343506 6.862568 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301927 10.508398 9.462060 3.719418 4.831975 27 C 12.620209 11.729122 10.728537 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182519 10.905689 10.120755 4.213868 3.512525 30 C 10.813793 9.585574 8.770744 2.828773 4.834504 31 C 14.433382 13.265031 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273052 4.199362 3.669168 5.785433 13.146950 35 H 6.747835 5.627422 6.073650 7.770595 14.310376 36 H 6.292396 4.772206 4.192588 2.556567 9.723058 37 H 9.198248 8.888476 7.676604 3.343991 7.714996 38 H 11.147127 10.566951 9.434997 4.079185 5.631210 39 H 13.417764 12.633824 11.585518 5.824472 3.488062 40 H 12.681057 11.251186 10.572447 4.851355 3.494584 41 H 10.218696 8.839065 8.129407 2.461588 5.654825 42 H 4.204201 2.490410 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521894 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569859 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850755 4.975852 4.737649 3.845886 2.404916 18 C 5.262222 5.745078 5.127857 4.377378 2.807529 19 C 5.081482 5.565774 4.436181 3.846979 2.400049 20 C 4.552987 4.669433 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621120 23 C 8.841169 7.195531 5.650440 4.743409 5.855086 24 C 9.039274 7.619399 5.695113 4.798117 5.768092 25 C 10.400924 9.043798 7.012343 6.164793 7.039774 26 C 11.509353 10.012568 8.131282 7.303398 8.254859 27 C 12.774094 11.334872 9.365839 8.561146 9.447979 28 C 13.040302 11.776569 9.626636 8.842444 9.595781 29 C 12.078873 10.971219 8.707085 7.933531 8.578062 30 C 10.736698 9.601395 7.367135 6.560580 7.248410 31 C 14.413015 13.184205 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178595 34 H 4.476452 3.726462 3.814478 2.793124 2.177823 35 H 6.067664 6.713540 6.204265 5.459752 3.890423 36 H 5.968349 5.267082 2.909330 2.193814 2.672326 37 H 9.666935 7.913520 6.563193 5.689704 6.816543 38 H 11.481279 9.846266 8.173422 7.352792 8.398452 39 H 13.641696 12.119753 10.246302 9.451096 10.383329 40 H 12.469288 11.511967 9.159499 8.424865 8.945171 41 H 10.031185 9.057584 6.731267 5.943817 6.505298 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401944 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089221 5.470137 4.288867 23 C 6.443189 7.632938 8.229561 7.774558 6.664530 24 C 6.548690 7.633810 7.999290 7.380098 6.304283 25 C 7.851819 8.847347 9.090760 8.413261 7.412851 26 C 8.979904 10.010936 10.346702 9.736212 8.728455 27 C 10.203105 11.171032 11.414690 10.762293 9.809442 28 C 10.436160 11.302925 11.375516 10.633687 9.759845 29 C 9.488975 10.292181 10.250906 9.440881 8.607175 30 C 8.163723 9.024852 9.053235 8.259841 7.358775 31 C 11.795118 12.613643 12.624019 11.864161 11.041692 32 H 5.005560 5.248924 5.513553 5.407296 5.112088 33 H 4.298768 5.443529 6.359315 6.229807 5.252066 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898283 2.685516 37 H 7.298823 8.492481 9.167837 8.784355 7.692202 38 H 9.029287 10.128576 10.602689 10.077397 9.028757 39 H 11.088521 12.080357 12.383969 11.772528 10.809201 40 H 9.900602 10.605990 10.423789 9.553113 8.808432 41 H 7.490973 8.284584 8.200091 7.335857 6.471756 42 H 4.057577 5.019979 5.112657 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537114 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161620 3.791413 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294522 6.644908 7.241356 8.686907 34 H 3.877925 4.602574 6.254226 6.589412 7.958679 35 H 6.017405 7.071570 9.156897 8.892208 9.919483 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940845 38 H 6.219151 4.854649 2.718949 2.747663 2.166344 39 H 8.166648 6.883727 5.063787 4.656661 3.406818 40 H 6.950094 6.186249 5.913346 4.627141 3.406991 41 H 4.470015 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125395 5.930431 7.121787 43 H 2.774476 3.498904 5.240923 5.406960 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514779 13.762911 13.980269 12.975095 11.647437 33 H 9.542526 10.893595 11.451542 10.755938 9.386309 34 H 8.972987 10.252528 10.626294 9.791794 8.445583 35 H 11.171569 12.191699 12.097094 10.955529 9.814587 36 H 6.257556 7.326545 7.312980 6.216656 4.919296 37 H 2.892374 4.226071 5.273718 5.306895 4.315682 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324856 9.473224 9.583812 8.563344 7.278411 43 H 7.728782 8.978036 9.337702 8.526207 7.202058 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012836 5.207629 3.827115 0.000000 35 H 13.300735 6.174460 7.348737 4.269267 0.000000 36 H 8.629067 6.802466 5.446031 4.514026 5.833238 37 H 6.606349 10.720662 7.257671 7.001216 10.079052 38 H 4.580096 12.516861 9.272425 8.892855 11.458210 39 H 2.671814 14.649746 11.612888 11.070315 13.162569 40 H 2.675402 13.315046 11.383888 10.304207 11.068619 41 H 4.599145 10.896247 8.953762 7.886456 8.948021 42 H 10.905728 4.580045 3.836975 4.518339 6.150423 43 H 10.711544 5.130924 2.772921 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615603 2.223465 0.000000 39 H 8.329293 4.671250 2.453895 0.000000 40 H 6.537293 6.331607 4.959600 4.303347 0.000000 41 H 4.105428 4.795782 4.299968 4.959029 2.482000 42 H 2.687250 7.101650 8.496512 10.406138 8.900096 43 H 3.322580 6.073735 7.688783 9.800073 9.057598 41 42 43 41 H 0.000000 42 H 6.537950 0.000000 43 H 6.687912 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350956847 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000041 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3002 856. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 3.83D-15 for 1717 221. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000337 -0.000000039 -0.000000026 2 9 -0.000000765 -0.000000177 0.000000367 3 9 -0.000000565 0.000000138 -0.000000041 4 8 -0.000000106 0.000000046 -0.000000117 5 1 -0.000000045 -0.000000011 0.000000041 6 7 -0.000000670 0.000000427 -0.000000493 7 7 -0.000000625 0.000000375 -0.000000406 8 7 -0.000000542 0.000000338 -0.000000375 9 7 0.000000253 -0.000000063 0.000000001 10 7 0.000001129 -0.000000418 0.000000368 11 6 -0.000000769 0.000000473 -0.000000435 12 6 -0.000000272 0.000000386 -0.000000427 13 6 -0.000000348 0.000000275 -0.000000324 14 6 -0.000000216 0.000000270 -0.000000189 15 6 -0.000000453 -0.000000075 0.000000075 16 6 -0.000000494 0.000000006 0.000000136 17 6 -0.000000696 -0.000000058 0.000000248 18 6 -0.000000859 -0.000000077 0.000000340 19 6 -0.000000880 -0.000000095 0.000000124 20 6 -0.000000695 0.000000042 -0.000000007 21 6 -0.000000093 0.000000045 -0.000000114 22 6 0.000000161 0.000000021 0.000000034 23 6 0.000000611 -0.000000098 0.000000010 24 6 0.000000484 -0.000000151 0.000000119 25 6 0.000000617 -0.000000183 0.000000132 26 6 0.000000898 -0.000000231 0.000000124 27 6 0.000000995 -0.000000263 0.000000219 28 6 0.000000888 -0.000000312 0.000000260 29 6 0.000000642 -0.000000248 0.000000263 30 6 0.000000510 -0.000000206 0.000000175 31 6 0.000001037 -0.000000389 0.000000254 32 1 -0.000000971 0.000000470 -0.000000449 33 1 -0.000000214 0.000000364 -0.000000411 34 1 -0.000000404 -0.000000035 0.000000135 35 1 -0.000001015 -0.000000205 0.000000430 36 1 -0.000000199 0.000000065 -0.000000038 37 1 0.000000777 -0.000000117 0.000000026 38 1 0.000000982 -0.000000194 0.000000100 39 1 0.000001211 -0.000000310 0.000000191 40 1 0.000000546 -0.000000286 0.000000273 41 1 0.000000322 -0.000000163 0.000000169 42 1 -0.000000383 0.000000317 -0.000000346 43 1 -0.000000123 0.000000347 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001211 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000020 Search for a local minimum. Step number 120 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 120 DE= -9.09D-12 DEPred=-6.99D-12 R= 1.30D+00 Trust test= 1.30D+00 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-5.29131099D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 -0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94749 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89376 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06306 -0.00000 0.00000 -0.00003 -0.00003 -3.06309 D80 0.07793 -0.00000 0.00000 -0.00003 -0.00003 0.07790 D81 0.09102 -0.00000 0.00000 -0.00003 -0.00003 0.09099 D82 -3.05118 -0.00000 0.00000 -0.00003 -0.00003 -3.05120 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.310080D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184806 5.343186 7.723526 2 9 0 -0.332776 7.422827 1.451169 3 9 0 2.956448 10.172031 4.812074 4 8 0 2.719900 5.928275 5.038334 5 1 0 1.770034 5.751495 5.008543 6 7 0 5.165568 6.084206 1.616188 7 7 0 4.921298 8.146248 2.518975 8 7 0 4.750163 7.190532 3.460047 9 7 0 1.883258 7.714275 8.752760 10 7 0 -0.100702 9.169689 15.948711 11 6 0 5.167456 7.431757 1.436021 12 6 0 4.895177 5.971183 2.902124 13 6 0 4.418462 7.541087 4.817351 14 6 0 2.919770 7.320821 5.137693 15 6 0 2.017157 8.107173 4.122115 16 6 0 1.204389 7.406611 3.225047 17 6 0 0.443660 8.112368 2.303407 18 6 0 0.410581 9.510689 2.296938 19 6 0 1.250617 10.169606 3.163458 20 6 0 2.056173 9.500034 4.038300 21 6 0 2.568447 7.838159 6.474820 22 6 0 2.205178 7.114602 7.599464 23 6 0 1.744228 5.491289 9.353242 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310650 11.076049 26 6 0 1.086570 6.428555 12.150744 27 6 0 0.735316 6.902410 13.404877 28 6 0 0.556609 8.278249 13.604547 29 6 0 0.734917 9.169368 12.537029 30 6 0 1.085711 8.685216 11.287152 31 6 0 0.194128 8.770670 14.897385 32 1 0 5.361687 7.901456 0.481392 33 1 0 4.795022 5.055304 3.466189 34 1 0 1.195822 6.324218 3.179038 35 1 0 -0.316395 10.018544 1.665168 36 1 0 2.580949 8.914993 6.606243 37 1 0 1.577289 4.609405 9.956271 38 1 0 1.227700 5.360874 12.019488 39 1 0 0.600343 6.214918 14.232773 40 1 0 0.596827 10.233729 12.693963 41 1 0 1.225667 9.366193 10.455154 42 1 0 4.677844 8.588595 4.957664 43 1 0 5.001613 6.923057 5.505282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776667 4.457586 4.581192 0.966635 0.000000 6 N 6.836200 5.661354 5.639523 4.209120 4.811280 7 N 6.514053 5.410070 3.636308 4.014066 4.675816 8 N 5.307635 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636032 4.766688 4.205559 4.229006 10 N 9.355178 14.604250 11.592047 11.725992 11.613397 11 C 7.265745 5.500261 4.878052 4.607347 5.208519 12 C 5.566543 5.616408 5.005368 3.049109 3.775153 13 C 4.273855 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045319 2.347293 3.638119 2.787519 2.498044 17 C 6.330690 1.343365 4.104842 4.175088 3.827630 18 C 7.068508 2.372146 3.639330 5.067731 4.830368 19 C 6.705315 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891753 2.394595 2.672377 22 C 1.775872 6.658659 4.204976 2.869093 2.959777 23 C 1.694703 8.395686 6.633327 4.445371 4.352560 24 C 2.561587 8.533873 6.094022 4.903810 4.849484 25 C 3.994698 9.757132 7.091415 6.362677 6.285009 26 C 4.688753 10.839004 8.447848 7.314671 7.206703 27 C 6.067121 12.012610 9.458336 8.653702 8.537779 28 C 6.771413 12.215865 9.308772 9.142331 9.041470 29 C 6.317568 11.273273 8.100338 8.406858 8.332552 30 C 5.007655 10.017600 6.901950 7.022751 6.963903 31 C 8.196018 13.523869 10.550248 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165825 33 H 5.002102 5.996648 5.601130 2.745879 3.466135 34 H 4.753197 2.555207 4.535667 2.436507 2.001205 35 H 8.051004 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159719 7.701147 5.218341 5.081489 38 H 4.401324 10.880078 8.836437 7.161363 7.042731 39 H 6.755793 12.872419 10.486160 9.439936 9.309638 40 H 7.151527 11.626080 8.227745 9.036206 8.973991 41 H 4.956443 9.342225 5.957293 6.587409 6.559569 42 H 4.939423 6.225821 2.343432 3.304142 4.062891 43 H 3.918035 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948120 6.042041 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376277 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577735 12.911364 17 C 5.184798 4.482953 4.553413 6.620051 13.697028 18 C 5.900349 4.717794 5.056474 6.861015 13.665599 19 C 5.866121 4.240665 4.605396 6.137522 12.895294 20 C 5.215634 3.514260 3.595240 5.044301 12.108639 21 C 5.781670 4.612975 3.777322 2.381983 9.932368 22 C 6.754645 5.852604 4.859782 1.339154 8.902269 23 C 8.480514 7.990605 6.830286 2.306854 7.773970 24 C 8.884564 8.037240 7.014763 1.343506 6.862568 25 C 10.305961 9.343189 8.376692 2.437962 5.390933 26 C 11.301932 10.508405 9.462068 3.719419 4.831975 27 C 12.620214 11.729128 10.728544 4.859947 3.508642 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182515 10.905685 10.120751 4.213867 3.512525 30 C 10.813789 9.585569 8.770739 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595175 14.025322 34 H 4.273053 4.199363 3.669169 5.785431 13.146948 35 H 6.747839 5.627424 6.073652 7.770591 14.310370 36 H 6.292397 4.772207 4.192588 2.556567 9.723057 37 H 9.198248 8.888477 7.676605 3.343991 7.714997 38 H 11.147137 10.566963 9.435010 4.079187 5.631210 39 H 13.417772 12.633834 11.585527 5.824473 3.488062 40 H 12.681050 11.251178 10.572438 4.851353 3.494584 41 H 10.218688 8.839055 8.129397 2.461585 5.654824 42 H 4.204201 2.490411 2.050041 4.793422 11.998970 43 H 3.981910 3.228107 2.077921 4.571245 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563214 1.569858 0.000000 16 C 4.348235 3.973242 3.589398 2.570623 1.398610 17 C 4.850757 4.975856 4.737650 3.845886 2.404916 18 C 5.262224 5.745082 5.127858 4.377378 2.807529 19 C 5.081484 5.565777 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845708 5.532496 3.580596 2.571670 3.621119 23 C 8.841170 7.195533 5.650442 4.743410 5.855085 24 C 9.039275 7.619401 5.695115 4.798117 5.768091 25 C 10.400925 9.043799 7.012345 6.164793 7.039772 26 C 11.509358 10.012574 8.131290 7.303400 8.254854 27 C 12.774099 11.334878 9.365846 8.561148 9.447975 28 C 13.040303 11.776570 9.626637 8.842445 9.595780 29 C 12.078869 10.971215 8.707080 7.933529 8.578064 30 C 10.736693 9.601391 7.367129 6.560579 7.248412 31 C 14.413015 13.184206 10.998362 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726465 3.814478 2.793124 2.177823 35 H 6.067668 6.713544 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672326 37 H 9.666935 7.913521 6.563195 5.689704 6.816541 38 H 11.481290 9.846278 8.173437 7.352795 8.398446 39 H 13.641704 12.119761 10.246313 9.451098 10.383323 40 H 12.469280 11.511960 9.159488 8.424863 8.945175 41 H 10.031177 9.057575 6.731254 5.943814 6.505303 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993473 22 C 4.496929 5.669806 6.089219 5.470135 4.288866 23 C 6.443186 7.632935 8.229557 7.774556 6.664529 24 C 6.548688 7.633807 7.999287 7.380095 6.304282 25 C 7.851817 8.847343 9.090755 8.413258 7.412849 26 C 8.979896 10.010924 10.346690 9.736204 8.728451 27 C 10.203097 11.171021 11.414678 10.762284 9.809438 28 C 10.436158 11.302922 11.375511 10.633683 9.759843 29 C 9.488979 10.292187 10.250910 9.440882 8.607175 30 C 8.163728 9.024858 9.053240 8.259843 7.358776 31 C 11.795116 12.613640 12.624015 11.864157 11.041690 32 H 5.005560 5.248925 5.513555 5.407298 5.112090 33 H 4.298772 5.443533 6.359319 6.229810 5.252069 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298821 8.492478 9.167834 8.784353 7.692201 38 H 9.029273 10.128557 10.602671 10.077385 9.028752 39 H 11.088509 12.080341 12.383952 11.772517 10.809196 40 H 9.900610 10.606002 10.423799 9.553118 8.808433 41 H 7.490985 8.284600 8.200106 7.335866 6.471760 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169838 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422798 28 C 7.421198 6.335052 5.220267 4.269945 2.798288 29 C 6.471810 5.546466 4.968247 3.758878 2.422719 30 C 5.106324 4.161620 3.791415 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879505 10.032860 11.374716 33 H 4.664095 5.294522 6.644909 7.241357 8.686908 34 H 3.877924 4.602572 6.254224 6.589410 7.958676 35 H 6.017403 7.071568 9.156892 8.892204 9.919478 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219154 4.854651 2.718948 2.747663 2.166344 39 H 8.166650 6.883728 5.063787 4.656661 3.406818 40 H 6.950091 6.186248 5.913348 4.627141 3.406991 41 H 4.470011 3.766174 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125398 5.930434 7.121789 43 H 2.774476 3.498905 5.240926 5.406962 6.719449 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514784 13.762916 13.980270 12.975091 11.647433 33 H 9.542533 10.893601 11.451543 10.755934 9.386305 34 H 8.972978 10.252520 10.626292 9.791799 8.445588 35 H 11.171554 12.191684 12.097088 10.955534 9.814593 36 H 6.257558 7.326546 7.312979 6.216653 4.919293 37 H 2.892373 4.226071 5.273720 5.306898 4.315684 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324867 9.473233 9.583813 8.563337 7.278404 43 H 7.728794 8.978046 9.337703 8.526199 7.202049 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012834 5.207628 3.827119 0.000000 35 H 13.300729 6.174463 7.348742 4.269267 0.000000 36 H 8.629066 6.802466 5.446031 4.514025 5.833236 37 H 6.606351 10.720662 7.257672 7.001213 10.079048 38 H 4.580096 12.516871 9.272437 8.892840 11.458187 39 H 2.671814 14.649754 11.612897 11.070303 13.162548 40 H 2.675402 13.315039 11.383881 10.304216 11.068631 41 H 4.599145 10.896240 8.953753 7.886468 8.948037 42 H 10.905728 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615608 2.223462 0.000000 39 H 8.329296 4.671249 2.453895 0.000000 40 H 6.537289 6.331610 4.959600 4.303347 0.000000 41 H 4.105422 4.795785 4.299968 4.959029 2.482000 42 H 2.687250 7.101652 8.496530 10.406152 8.900083 43 H 3.322579 6.073737 7.688804 9.800089 9.057583 41 42 43 41 H 0.000000 42 H 6.537934 0.000000 43 H 6.687893 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156147 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350514514 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000021 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1998 1920. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2737 1730. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000391 -0.000000005 -0.000000054 2 9 -0.000000762 -0.000000172 0.000000361 3 9 -0.000000608 0.000000119 -0.000000079 4 8 -0.000000104 0.000000106 -0.000000103 5 1 -0.000000046 0.000000002 0.000000016 6 7 -0.000000540 0.000000435 -0.000000440 7 7 -0.000000757 0.000000400 -0.000000389 8 7 -0.000000390 0.000000361 -0.000000378 9 7 0.000000255 -0.000000071 0.000000061 10 7 0.000001130 -0.000000425 0.000000351 11 6 -0.000000773 0.000000434 -0.000000437 12 6 -0.000000496 0.000000375 -0.000000429 13 6 -0.000000257 0.000000289 -0.000000324 14 6 -0.000000228 0.000000035 -0.000000081 15 6 -0.000000465 0.000000087 0.000000014 16 6 -0.000000539 -0.000000050 0.000000110 17 6 -0.000000746 -0.000000164 0.000000267 18 6 -0.000000907 -0.000000146 0.000000251 19 6 -0.000000789 0.000000022 0.000000223 20 6 -0.000000597 0.000000047 0.000000083 21 6 -0.000000094 0.000000055 -0.000000014 22 6 0.000000150 -0.000000013 -0.000000049 23 6 0.000000576 -0.000000087 0.000000023 24 6 0.000000494 -0.000000085 0.000000034 25 6 0.000000646 -0.000000177 0.000000121 26 6 0.000000888 -0.000000212 0.000000132 27 6 0.000001035 -0.000000305 0.000000189 28 6 0.000000897 -0.000000311 0.000000226 29 6 0.000000626 -0.000000258 0.000000208 30 6 0.000000510 -0.000000208 0.000000174 31 6 0.000001009 -0.000000350 0.000000357 32 1 -0.000000961 0.000000484 -0.000000461 33 1 -0.000000214 0.000000361 -0.000000435 34 1 -0.000000394 -0.000000032 0.000000112 35 1 -0.000001046 -0.000000169 0.000000387 36 1 -0.000000189 0.000000048 -0.000000039 37 1 0.000000776 -0.000000127 0.000000031 38 1 0.000000997 -0.000000199 0.000000095 39 1 0.000001219 -0.000000308 0.000000207 40 1 0.000000533 -0.000000285 0.000000279 41 1 0.000000305 -0.000000175 0.000000168 42 1 -0.000000400 0.000000321 -0.000000345 43 1 -0.000000136 0.000000351 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001219 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000016 Search for a local minimum. Step number 121 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 3.05D-11 DEPred=-2.31D-12 R=-1.32D+01 Trust test=-1.32D+01 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.54538918D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40450 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89376 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06309 0.00000 0.00000 0.00003 0.00003 -3.06306 D80 0.07790 0.00000 0.00000 0.00003 0.00003 0.07793 D81 0.09099 0.00000 0.00000 0.00003 0.00003 0.09102 D82 -3.05120 0.00000 0.00000 0.00003 0.00003 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.942501D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184797 5.343186 7.723524 2 9 0 -0.332773 7.422842 1.451164 3 9 0 2.956458 10.172030 4.812076 4 8 0 2.719891 5.928275 5.038333 5 1 0 1.770025 5.751499 5.008541 6 7 0 5.165564 6.084199 1.616189 7 7 0 4.921302 8.146241 2.518979 8 7 0 4.750161 7.190524 3.460049 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100701 9.169686 15.948713 11 6 0 5.167458 7.431751 1.436024 12 6 0 4.895169 5.971175 2.902124 13 6 0 4.418460 7.541080 4.817353 14 6 0 2.919767 7.320820 5.137693 15 6 0 2.017159 8.107176 4.122114 16 6 0 1.204390 7.406619 3.225045 17 6 0 0.443665 8.112379 2.303404 18 6 0 0.410592 9.510701 2.296935 19 6 0 1.250630 10.169613 3.163457 20 6 0 2.056182 9.500037 4.038300 21 6 0 2.568445 7.838158 6.474820 22 6 0 2.205173 7.114602 7.599463 23 6 0 1.744222 5.491290 9.353241 24 6 0 1.633763 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086604 6.428558 12.150752 27 6 0 0.735350 6.902412 13.404886 28 6 0 0.556609 8.278247 13.604548 29 6 0 0.734883 9.169364 12.537022 30 6 0 1.085678 8.685213 11.287145 31 6 0 0.194129 8.770669 14.897387 32 1 0 5.361693 7.901449 0.481396 33 1 0 4.795009 5.055296 3.466188 34 1 0 1.195818 6.324226 3.179034 35 1 0 -0.316379 10.018559 1.665164 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577278 4.609406 9.956269 38 1 0 1.227763 5.360880 12.019502 39 1 0 0.600405 6.214922 14.232788 40 1 0 0.596767 10.233723 12.693950 41 1 0 1.225608 9.366188 10.455141 42 1 0 4.677847 8.588586 4.957668 43 1 0 5.001608 6.923046 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071466 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661352 5.639522 4.209121 4.811281 7 N 6.514052 5.410068 3.636307 4.014067 4.675816 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636035 4.766688 4.205559 4.229006 10 N 9.355177 14.604255 11.592049 11.725992 11.613397 11 C 7.265744 5.500259 4.878051 4.607348 5.208520 12 C 5.566541 5.616405 5.005367 3.049108 3.775153 13 C 4.273853 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045322 2.347293 3.638119 2.787519 2.498044 17 C 6.330694 1.343365 4.104842 4.175088 3.827630 18 C 7.068512 2.372146 3.639330 5.067731 4.830369 19 C 6.705317 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395691 6.633327 4.445370 4.352562 24 C 2.561587 8.533877 6.094021 4.903810 4.849485 25 C 3.994698 9.757137 7.091415 6.362677 6.285010 26 C 4.688753 10.839023 8.447846 7.314671 7.206709 27 C 6.067120 12.012627 9.458335 8.653702 8.537784 28 C 6.771412 12.215870 9.308773 9.142330 9.041470 29 C 6.317567 11.273265 8.100342 8.406858 8.332548 30 C 5.007654 10.017590 6.901954 7.022750 6.963899 31 C 8.196017 13.523874 10.550250 10.566911 10.458877 32 H 8.311787 5.796245 5.449356 5.624785 6.165826 33 H 5.002100 5.996645 5.601130 2.745878 3.466134 34 H 4.753200 2.555207 4.535667 2.436507 2.001205 35 H 8.051008 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159724 7.701147 5.218341 5.081491 38 H 4.401324 10.880107 8.836433 7.161362 7.042742 39 H 6.755793 12.872444 10.486158 9.439936 9.309646 40 H 7.151526 11.626063 8.227751 9.036206 8.973984 41 H 4.956442 9.342203 5.957299 6.587408 6.559560 42 H 4.939421 6.225821 2.343432 3.304142 4.062891 43 H 3.918032 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317471 2.957682 4.649213 12.061621 16 C 4.475278 3.854998 3.560115 5.577737 12.911367 17 C 5.184796 4.482952 4.553411 6.620054 13.697032 18 C 5.900347 4.717792 5.056472 6.861018 13.665605 19 C 5.866119 4.240663 4.605394 6.137525 12.895298 20 C 5.215633 3.514259 3.595240 5.044302 12.108642 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480513 7.990604 6.830284 2.306854 7.773969 24 C 8.884563 8.037238 7.014761 1.343506 6.862568 25 C 10.305960 9.343187 8.376690 2.437962 5.390933 26 C 11.301925 10.508397 9.462059 3.719418 4.831975 27 C 12.620208 11.729121 10.728536 4.859947 3.508643 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182520 10.905690 10.120756 4.213868 3.512525 30 C 10.813794 9.585575 8.770744 2.828773 4.834504 31 C 14.433381 13.265031 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025321 34 H 4.273052 4.199362 3.669168 5.785433 13.146950 35 H 6.747836 5.627422 6.073650 7.770595 14.310377 36 H 6.292397 4.772206 4.192588 2.556567 9.723059 37 H 9.198247 8.888476 7.676603 3.343991 7.714995 38 H 11.147125 10.566949 9.434994 4.079184 5.631210 39 H 13.417762 12.633823 11.585516 5.824472 3.488062 40 H 12.681059 11.251188 10.572448 4.851355 3.494584 41 H 10.218698 8.839067 8.129409 2.461588 5.654825 42 H 4.204201 2.490410 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262222 5.745079 5.127857 4.377378 2.807529 19 C 5.081482 5.565774 4.436182 3.846979 2.400049 20 C 4.552987 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621120 23 C 8.841169 7.195531 5.650440 4.743410 5.855087 24 C 9.039273 7.619399 5.695113 4.798117 5.768093 25 C 10.400924 9.043798 7.012343 6.164793 7.039774 26 C 11.509351 10.012566 8.131280 7.303398 8.254860 27 C 12.774093 11.334871 9.365838 8.561146 9.447980 28 C 13.040302 11.776569 9.626636 8.842445 9.595782 29 C 12.078874 10.971219 8.707086 7.933531 8.578062 30 C 10.736698 9.601396 7.367136 6.560580 7.248410 31 C 14.413015 13.184205 10.998361 10.236346 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726462 3.814478 2.793124 2.177823 35 H 6.067665 6.713541 6.204265 5.459752 3.890423 36 H 5.968349 5.267083 2.909330 2.193814 2.672326 37 H 9.666934 7.913519 6.563192 5.689704 6.816543 38 H 11.481277 9.846263 8.173419 7.352791 8.398453 39 H 13.641695 12.119751 10.246300 9.451096 10.383330 40 H 12.469289 11.511969 9.159500 8.424865 8.945171 41 H 10.031187 9.057585 6.731269 5.943817 6.505297 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089222 5.470137 4.288867 23 C 6.443190 7.632939 8.229562 7.774559 6.664531 24 C 6.548691 7.633811 7.999291 7.380098 6.304284 25 C 7.851820 8.847348 9.090760 8.413262 7.412851 26 C 8.979907 10.010938 10.346705 9.736214 8.728456 27 C 10.203107 11.171034 11.414693 10.762294 9.809443 28 C 10.436161 11.302926 11.375517 10.633688 9.759846 29 C 9.488974 10.292181 10.250906 9.440880 8.607175 30 C 8.163722 9.024851 9.053234 8.259840 7.358775 31 C 11.795118 12.613644 12.624020 11.864162 11.041693 32 H 5.005560 5.248924 5.513553 5.407297 5.112089 33 H 4.298769 5.443530 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298824 8.492482 9.167838 8.784356 7.692203 38 H 9.029290 10.128580 10.602693 10.077399 9.028759 39 H 11.088523 12.080361 12.383972 11.772530 10.809202 40 H 9.900600 10.605989 10.423787 9.553112 8.808431 41 H 7.490971 8.284582 8.200089 7.335855 6.471755 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161621 3.791413 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644907 7.241355 8.686907 34 H 3.877925 4.602574 6.254227 6.589412 7.958679 35 H 6.017404 7.071570 9.156898 8.892209 9.919484 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940845 38 H 6.219150 4.854649 2.718949 2.747663 2.166344 39 H 8.166648 6.883727 5.063788 4.656661 3.406818 40 H 6.950095 6.186249 5.913346 4.627141 3.406991 41 H 4.470015 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125395 5.930431 7.121786 43 H 2.774476 3.498904 5.240922 5.406959 6.719446 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514778 13.762910 13.980269 12.975095 11.647437 33 H 9.542524 10.893594 11.451541 10.755939 9.386310 34 H 8.972989 10.252530 10.626295 9.791793 8.445582 35 H 11.171572 12.191701 12.097095 10.955528 9.814586 36 H 6.257556 7.326545 7.312980 6.216656 4.919297 37 H 2.892374 4.226071 5.273718 5.306895 4.315682 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324855 9.473223 9.583812 8.563345 7.278413 43 H 7.728779 8.978034 9.337701 8.526208 7.202059 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012837 5.207629 3.827116 0.000000 35 H 13.300736 6.174460 7.348739 4.269267 0.000000 36 H 8.629068 6.802466 5.446031 4.514025 5.833237 37 H 6.606349 10.720661 7.257670 7.001217 10.079053 38 H 4.580096 12.516859 9.272422 8.892858 11.458214 39 H 2.671814 14.649745 11.612886 11.070318 13.162573 40 H 2.675402 13.315048 11.383889 10.304206 11.068616 41 H 4.599145 10.896249 8.953763 7.886454 8.948017 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711543 5.130924 2.772920 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615603 2.223466 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537294 6.331607 4.959600 4.303347 0.000000 41 H 4.105429 4.795782 4.299968 4.959029 2.482000 42 H 2.687250 7.101649 8.496509 10.406136 8.900098 43 H 3.322580 6.073734 7.688778 9.800069 9.057600 41 42 43 41 H 0.000000 42 H 6.537953 0.000000 43 H 6.687915 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350628614 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000025 0.000015 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 508. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2696 609. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 410. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2669 1997. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000347 -0.000000018 -0.000000034 2 9 -0.000000778 -0.000000186 0.000000355 3 9 -0.000000587 0.000000130 -0.000000060 4 8 -0.000000073 0.000000084 -0.000000121 5 1 -0.000000085 -0.000000019 0.000000030 6 7 -0.000000654 0.000000428 -0.000000485 7 7 -0.000000636 0.000000384 -0.000000386 8 7 -0.000000520 0.000000342 -0.000000394 9 7 0.000000253 -0.000000060 0.000000017 10 7 0.000001131 -0.000000422 0.000000357 11 6 -0.000000776 0.000000453 -0.000000433 12 6 -0.000000301 0.000000390 -0.000000415 13 6 -0.000000336 0.000000292 -0.000000328 14 6 -0.000000221 0.000000203 -0.000000143 15 6 -0.000000448 -0.000000023 0.000000059 16 6 -0.000000493 -0.000000030 0.000000149 17 6 -0.000000714 -0.000000078 0.000000246 18 6 -0.000000863 -0.000000081 0.000000317 19 6 -0.000000861 -0.000000068 0.000000155 20 6 -0.000000656 0.000000048 0.000000024 21 6 -0.000000094 0.000000054 -0.000000086 22 6 0.000000160 -0.000000006 0.000000020 23 6 0.000000607 -0.000000096 0.000000009 24 6 0.000000492 -0.000000135 0.000000097 25 6 0.000000623 -0.000000176 0.000000127 26 6 0.000000894 -0.000000223 0.000000131 27 6 0.000001003 -0.000000266 0.000000200 28 6 0.000000890 -0.000000306 0.000000249 29 6 0.000000645 -0.000000264 0.000000253 30 6 0.000000508 -0.000000201 0.000000177 31 6 0.000001029 -0.000000378 0.000000285 32 1 -0.000000969 0.000000474 -0.000000456 33 1 -0.000000212 0.000000362 -0.000000422 34 1 -0.000000402 -0.000000047 0.000000125 35 1 -0.000001026 -0.000000190 0.000000417 36 1 -0.000000198 0.000000055 -0.000000034 37 1 0.000000775 -0.000000120 0.000000030 38 1 0.000000986 -0.000000202 0.000000094 39 1 0.000001211 -0.000000315 0.000000198 40 1 0.000000543 -0.000000282 0.000000274 41 1 0.000000319 -0.000000168 0.000000170 42 1 -0.000000391 0.000000317 -0.000000347 43 1 -0.000000121 0.000000344 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001211 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000012 Search for a local minimum. Step number 122 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -1.41D-11 DEPred=-2.94D-12 R= 4.79D+00 Trust test= 4.79D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.55531938D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06306 -0.00000 0.00000 -0.00002 -0.00002 -3.06307 D80 0.07793 -0.00000 0.00000 -0.00002 -0.00002 0.07791 D81 0.09102 -0.00000 0.00000 -0.00002 -0.00002 0.09100 D82 -3.05117 -0.00000 0.00000 -0.00002 -0.00002 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.243682D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184803 5.343186 7.723525 2 9 0 -0.332776 7.422832 1.451167 3 9 0 2.956452 10.172031 4.812074 4 8 0 2.719897 5.928275 5.038334 5 1 0 1.770031 5.751497 5.008542 6 7 0 5.165566 6.084202 1.616188 7 7 0 4.921300 8.146245 2.518976 8 7 0 4.750162 7.190529 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100703 9.169688 15.948712 11 6 0 5.167457 7.431754 1.436022 12 6 0 4.895174 5.971180 2.902124 13 6 0 4.418461 7.541085 4.817351 14 6 0 2.919769 7.320821 5.137692 15 6 0 2.017158 8.107174 4.122115 16 6 0 1.204389 7.406614 3.225047 17 6 0 0.443661 8.112372 2.303406 18 6 0 0.410584 9.510694 2.296938 19 6 0 1.250622 10.169609 3.163458 20 6 0 2.056176 9.500035 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744226 5.491289 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086582 6.428556 12.150746 27 6 0 0.735329 6.902411 13.404880 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734904 9.169366 12.537027 30 6 0 1.085699 8.685215 11.287149 31 6 0 0.194128 8.770670 14.897385 32 1 0 5.361689 7.901453 0.481393 33 1 0 4.795018 5.055301 3.466189 34 1 0 1.195821 6.324221 3.179037 35 1 0 -0.316389 10.018550 1.665167 36 1 0 2.580950 8.914993 6.606243 37 1 0 1.577285 4.609405 9.956270 38 1 0 1.227723 5.360876 12.019493 39 1 0 0.600366 6.214920 14.232778 40 1 0 0.596804 10.233727 12.693958 41 1 0 1.225645 9.366191 10.455149 42 1 0 4.677845 8.588592 4.957665 43 1 0 5.001612 6.923054 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811281 7 N 6.514053 5.410069 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229006 10 N 9.355177 14.604251 11.592048 11.725992 11.613397 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616408 5.005368 3.049109 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330691 1.343365 4.104842 4.175088 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830369 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395687 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094022 4.903810 4.849484 25 C 3.994698 9.757134 7.091415 6.362677 6.285009 26 C 4.688753 10.839011 8.447847 7.314671 7.206705 27 C 6.067121 12.012616 9.458336 8.653702 8.537781 28 C 6.771413 12.215866 9.308773 9.142331 9.041470 29 C 6.317567 11.273269 8.100339 8.406858 8.332550 30 C 5.007655 10.017596 6.901952 7.022750 6.963901 31 C 8.196018 13.523870 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165825 33 H 5.002101 5.996648 5.601130 2.745879 3.466135 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159720 7.701147 5.218341 5.081489 38 H 4.401324 10.880088 8.836436 7.161362 7.042734 39 H 6.755793 12.872427 10.486159 9.439936 9.309641 40 H 7.151526 11.626073 8.227748 9.036206 8.973988 41 H 4.956443 9.342216 5.957295 6.587408 6.559565 42 H 4.939423 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854998 3.560116 5.577736 12.911365 17 C 5.184798 4.482953 4.553412 6.620052 13.697029 18 C 5.900349 4.717793 5.056474 6.861016 13.665601 19 C 5.866121 4.240664 4.605395 6.137523 12.895295 20 C 5.215634 3.514260 3.595240 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305961 9.343189 8.376691 2.437962 5.390933 26 C 11.301929 10.508402 9.462064 3.719419 4.831975 27 C 12.620211 11.729125 10.728541 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182517 10.905687 10.120753 4.213867 3.512525 30 C 10.813791 9.585572 8.770741 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785431 13.146948 35 H 6.747839 5.627424 6.073652 7.770592 14.310371 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198248 8.888476 7.676604 3.343991 7.714997 38 H 11.147132 10.566958 9.435004 4.079186 5.631210 39 H 13.417768 12.633830 11.585523 5.824472 3.488062 40 H 12.681054 11.251182 10.572442 4.851354 3.494584 41 H 10.218692 8.839060 8.129402 2.461586 5.654824 42 H 4.204201 2.490411 2.050041 4.793422 11.998971 43 H 3.981910 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589398 2.570623 1.398610 17 C 4.850757 4.975856 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127858 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195532 5.650442 4.743410 5.855085 24 C 9.039274 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043799 7.012344 6.164793 7.039773 26 C 11.509356 10.012571 8.131287 7.303399 8.254856 27 C 12.774096 11.334875 9.365843 8.561147 9.447977 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078871 10.971216 8.707082 7.933530 8.578063 30 C 10.736695 9.601393 7.367131 6.560580 7.248411 31 C 14.413015 13.184206 10.998362 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067667 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666935 7.913520 6.563194 5.689704 6.816542 38 H 11.481285 9.846272 8.173430 7.352794 8.398449 39 H 13.641701 12.119757 10.246308 9.451097 10.383325 40 H 12.469284 11.511963 9.159493 8.424864 8.945173 41 H 10.031181 9.057579 6.731259 5.943815 6.505301 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993474 22 C 4.496929 5.669806 6.089220 5.470136 4.288867 23 C 6.443187 7.632936 8.229559 7.774557 6.664529 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851818 8.847345 9.090757 8.413259 7.412850 26 C 8.979899 10.010929 10.346695 9.736207 8.728452 27 C 10.203100 11.171025 11.414683 10.762288 9.809440 28 C 10.436159 11.302923 11.375513 10.633685 9.759844 29 C 9.488977 10.292184 10.250908 9.440881 8.607175 30 C 8.163725 9.024855 9.053237 8.259842 7.358775 31 C 11.795116 12.613641 12.624016 11.864159 11.041691 32 H 5.005560 5.248925 5.513555 5.407298 5.112090 33 H 4.298772 5.443533 6.359319 6.229810 5.252069 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861631 3.898282 2.685515 37 H 7.298822 8.492479 9.167835 8.784353 7.692202 38 H 9.029279 10.128565 10.602678 10.077390 9.028755 39 H 11.088514 12.080348 12.383959 11.772521 10.809198 40 H 9.900606 10.605997 10.423794 9.553116 8.808433 41 H 7.490980 8.284593 8.200099 7.335862 6.471758 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644908 7.241356 8.686907 34 H 3.877925 4.602573 6.254225 6.589410 7.958677 35 H 6.017403 7.071568 9.156894 8.892205 9.919479 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219153 4.854650 2.718948 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186248 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240925 5.406961 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514782 13.762914 13.980270 12.975093 11.647435 33 H 9.542529 10.893598 11.451542 10.755936 9.386306 34 H 8.972981 10.252523 10.626293 9.791796 8.445585 35 H 11.171560 12.191690 12.097090 10.955531 9.814590 36 H 6.257557 7.326546 7.312980 6.216654 4.919295 37 H 2.892374 4.226071 5.273719 5.306897 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324863 9.473230 9.583813 8.563341 7.278408 43 H 7.728788 8.978042 9.337703 8.526203 7.202053 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012835 5.207628 3.827118 0.000000 35 H 13.300731 6.174463 7.348742 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257671 7.001214 10.079049 38 H 4.580096 12.516866 9.272431 8.892846 11.458197 39 H 2.671814 14.649750 11.612893 11.070308 13.162557 40 H 2.675402 13.315043 11.383884 10.304212 11.068625 41 H 4.599145 10.896244 8.953757 7.886462 8.948029 42 H 10.905728 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615606 2.223463 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537291 6.331609 4.959600 4.303347 0.000000 41 H 4.105425 4.795784 4.299968 4.959029 2.482000 42 H 2.687250 7.101651 8.496523 10.406146 8.900089 43 H 3.322580 6.073736 7.688795 9.800082 9.057590 41 42 43 41 H 0.000000 42 H 6.537941 0.000000 43 H 6.687901 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350494234 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000016 -0.000009 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 783. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2948 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1957 1840. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000011 -0.000000051 2 9 -0.000000766 -0.000000175 0.000000360 3 9 -0.000000602 0.000000125 -0.000000073 4 8 -0.000000091 0.000000104 -0.000000105 5 1 -0.000000055 -0.000000000 0.000000019 6 7 -0.000000553 0.000000443 -0.000000447 7 7 -0.000000743 0.000000398 -0.000000395 8 7 -0.000000405 0.000000362 -0.000000370 9 7 0.000000253 -0.000000073 0.000000062 10 7 0.000001130 -0.000000423 0.000000356 11 6 -0.000000773 0.000000430 -0.000000441 12 6 -0.000000472 0.000000374 -0.000000434 13 6 -0.000000271 0.000000288 -0.000000322 14 6 -0.000000229 0.000000060 -0.000000096 15 6 -0.000000473 0.000000073 0.000000014 16 6 -0.000000529 -0.000000042 0.000000122 17 6 -0.000000732 -0.000000134 0.000000269 18 6 -0.000000900 -0.000000137 0.000000270 19 6 -0.000000809 -0.000000004 0.000000201 20 6 -0.000000610 0.000000038 0.000000067 21 6 -0.000000089 0.000000055 -0.000000034 22 6 0.000000147 -0.000000007 -0.000000037 23 6 0.000000576 -0.000000087 0.000000032 24 6 0.000000493 -0.000000094 0.000000038 25 6 0.000000643 -0.000000180 0.000000122 26 6 0.000000888 -0.000000213 0.000000132 27 6 0.000001030 -0.000000298 0.000000190 28 6 0.000000894 -0.000000308 0.000000236 29 6 0.000000629 -0.000000261 0.000000218 30 6 0.000000512 -0.000000209 0.000000173 31 6 0.000001015 -0.000000358 0.000000336 32 1 -0.000000962 0.000000482 -0.000000457 33 1 -0.000000214 0.000000358 -0.000000431 34 1 -0.000000394 -0.000000034 0.000000112 35 1 -0.000001038 -0.000000175 0.000000394 36 1 -0.000000189 0.000000050 -0.000000036 37 1 0.000000778 -0.000000124 0.000000029 38 1 0.000000995 -0.000000197 0.000000095 39 1 0.000001217 -0.000000309 0.000000205 40 1 0.000000536 -0.000000284 0.000000278 41 1 0.000000308 -0.000000174 0.000000168 42 1 -0.000000399 0.000000322 -0.000000344 43 1 -0.000000132 0.000000348 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001217 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000010 Search for a local minimum. Step number 123 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -2.46D-11 DEPred=-1.24D-12 R= 1.97D+01 Trust test= 1.97D+01 RLast= 3.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.03212548D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40450 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00002 0.00002 -3.06306 D80 0.07791 0.00000 0.00000 0.00002 0.00002 0.07793 D81 0.09100 0.00000 0.00000 0.00002 0.00002 0.09103 D82 -3.05119 0.00000 0.00000 0.00002 0.00002 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.233835D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184797 5.343186 7.723524 2 9 0 -0.332773 7.422842 1.451163 3 9 0 2.956458 10.172030 4.812076 4 8 0 2.719891 5.928275 5.038333 5 1 0 1.770025 5.751499 5.008541 6 7 0 5.165564 6.084198 1.616189 7 7 0 4.921302 8.146241 2.518979 8 7 0 4.750161 7.190524 3.460049 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100701 9.169686 15.948713 11 6 0 5.167459 7.431750 1.436024 12 6 0 4.895170 5.971175 2.902125 13 6 0 4.418460 7.541080 4.817353 14 6 0 2.919767 7.320820 5.137692 15 6 0 2.017159 8.107177 4.122114 16 6 0 1.204390 7.406619 3.225045 17 6 0 0.443665 8.112379 2.303403 18 6 0 0.410592 9.510701 2.296935 19 6 0 1.250630 10.169613 3.163457 20 6 0 2.056181 9.500037 4.038300 21 6 0 2.568445 7.838158 6.474820 22 6 0 2.205173 7.114602 7.599463 23 6 0 1.744222 5.491290 9.353241 24 6 0 1.633763 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086604 6.428558 12.150752 27 6 0 0.735351 6.902412 13.404886 28 6 0 0.556609 8.278247 13.604548 29 6 0 0.734883 9.169364 12.537022 30 6 0 1.085678 8.685213 11.287145 31 6 0 0.194129 8.770668 14.897387 32 1 0 5.361693 7.901449 0.481396 33 1 0 4.795009 5.055296 3.466188 34 1 0 1.195818 6.324226 3.179034 35 1 0 -0.316379 10.018559 1.665163 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577278 4.609406 9.956269 38 1 0 1.227764 5.360880 12.019502 39 1 0 0.600406 6.214922 14.232788 40 1 0 0.596767 10.233723 12.693950 41 1 0 1.225607 9.366188 10.455141 42 1 0 4.677847 8.588586 4.957668 43 1 0 5.001608 6.923047 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071467 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836199 5.661352 5.639523 4.209120 4.811281 7 N 6.514052 5.410068 3.636307 4.014066 4.675816 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636035 4.766688 4.205559 4.229006 10 N 9.355177 14.604255 11.592049 11.725992 11.613397 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566541 5.616405 5.005368 3.049108 3.775153 13 C 4.273853 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045322 2.347293 3.638119 2.787519 2.498044 17 C 6.330694 1.343365 4.104842 4.175088 3.827630 18 C 7.068512 2.372146 3.639330 5.067731 4.830369 19 C 6.705317 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395691 6.633327 4.445370 4.352562 24 C 2.561587 8.533878 6.094022 4.903810 4.849485 25 C 3.994698 9.757138 7.091415 6.362677 6.285010 26 C 4.688753 10.839023 8.447846 7.314671 7.206709 27 C 6.067120 12.012627 9.458335 8.653702 8.537784 28 C 6.771412 12.215870 9.308773 9.142331 9.041470 29 C 6.317567 11.273265 8.100342 8.406858 8.332548 30 C 5.007654 10.017590 6.901954 7.022750 6.963898 31 C 8.196017 13.523875 10.550250 10.566911 10.458877 32 H 8.311786 5.796245 5.449356 5.624785 6.165826 33 H 5.002099 5.996645 5.601130 2.745878 3.466134 34 H 4.753200 2.555207 4.535667 2.436507 2.001206 35 H 8.051008 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159724 7.701147 5.218341 5.081491 38 H 4.401324 10.880108 8.836433 7.161362 7.042742 39 H 6.755793 12.872444 10.486158 9.439936 9.309646 40 H 7.151526 11.626063 8.227751 9.036206 8.973983 41 H 4.956442 9.342203 5.957299 6.587408 6.559559 42 H 4.939421 6.225821 2.343432 3.304142 4.062891 43 H 3.918031 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061621 16 C 4.475278 3.854998 3.560115 5.577737 12.911367 17 C 5.184796 4.482952 4.553411 6.620054 13.697033 18 C 5.900347 4.717792 5.056473 6.861018 13.665605 19 C 5.866120 4.240663 4.605394 6.137525 12.895299 20 C 5.215634 3.514259 3.595240 5.044302 12.108642 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990604 6.830283 2.306854 7.773969 24 C 8.884563 8.037238 7.014761 1.343506 6.862568 25 C 10.305960 9.343187 8.376690 2.437962 5.390933 26 C 11.301925 10.508397 9.462058 3.719418 4.831976 27 C 12.620207 11.729121 10.728536 4.859947 3.508643 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182519 10.905691 10.120756 4.213868 3.512525 30 C 10.813794 9.585575 8.770744 2.828773 4.834504 31 C 14.433381 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273052 4.199362 3.669168 5.785433 13.146951 35 H 6.747836 5.627422 6.073650 7.770595 14.310377 36 H 6.292397 4.772206 4.192588 2.556567 9.723059 37 H 9.198247 8.888475 7.676603 3.343991 7.714995 38 H 11.147124 10.566949 9.434994 4.079184 5.631210 39 H 13.417762 12.633823 11.585516 5.824472 3.488062 40 H 12.681059 11.251188 10.572448 4.851355 3.494584 41 H 10.218698 8.839067 8.129409 2.461588 5.654825 42 H 4.204201 2.490410 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262222 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621120 23 C 8.841169 7.195531 5.650440 4.743410 5.855087 24 C 9.039273 7.619399 5.695113 4.798117 5.768093 25 C 10.400923 9.043797 7.012342 6.164793 7.039774 26 C 11.509351 10.012566 8.131280 7.303398 8.254860 27 C 12.774092 11.334870 9.365837 8.561146 9.447981 28 C 13.040302 11.776568 9.626636 8.842445 9.595782 29 C 12.078874 10.971219 8.707086 7.933531 8.578062 30 C 10.736698 9.601396 7.367136 6.560580 7.248410 31 C 14.413015 13.184205 10.998361 10.236346 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067665 6.713541 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563192 5.689704 6.816543 38 H 11.481277 9.846263 8.173418 7.352791 8.398454 39 H 13.641694 12.119750 10.246300 9.451096 10.383330 40 H 12.469289 11.511969 9.159501 8.424865 8.945171 41 H 10.031187 9.057586 6.731269 5.943817 6.505297 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089222 5.470137 4.288867 23 C 6.443190 7.632940 8.229562 7.774559 6.664531 24 C 6.548691 7.633811 7.999291 7.380099 6.304284 25 C 7.851820 8.847348 9.090761 8.413262 7.412851 26 C 8.979907 10.010939 10.346705 9.736214 8.728456 27 C 10.203107 11.171035 11.414693 10.762295 9.809443 28 C 10.436161 11.302927 11.375517 10.633688 9.759846 29 C 9.488975 10.292181 10.250906 9.440881 8.607175 30 C 8.163722 9.024851 9.053234 8.259840 7.358775 31 C 11.795119 12.613645 12.624020 11.864162 11.041693 32 H 5.005560 5.248924 5.513554 5.407297 5.112089 33 H 4.298770 5.443531 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298824 8.492483 9.167838 8.784356 7.692203 38 H 9.029290 10.128580 10.602693 10.077399 9.028759 39 H 11.088524 12.080362 12.383973 11.772530 10.809202 40 H 9.900601 10.605989 10.423787 9.553112 8.808432 41 H 7.490971 8.284582 8.200089 7.335855 6.471755 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161621 3.791413 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644906 7.241355 8.686906 34 H 3.877925 4.602574 6.254227 6.589413 7.958679 35 H 6.017404 7.071571 9.156898 8.892209 9.919484 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940845 38 H 6.219150 4.854649 2.718949 2.747662 2.166344 39 H 8.166648 6.883727 5.063788 4.656661 3.406818 40 H 6.950095 6.186249 5.913346 4.627141 3.406991 41 H 4.470015 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125395 5.930431 7.121786 43 H 2.774476 3.498904 5.240922 5.406958 6.719445 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514777 13.762910 13.980269 12.975096 11.647438 33 H 9.542524 10.893593 11.451541 10.755938 9.386309 34 H 8.972989 10.252530 10.626295 9.791793 8.445582 35 H 11.171573 12.191702 12.097095 10.955529 9.814586 36 H 6.257556 7.326545 7.312980 6.216656 4.919297 37 H 2.892374 4.226071 5.273718 5.306895 4.315682 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324855 9.473223 9.583812 8.563345 7.278413 43 H 7.728778 8.978033 9.337701 8.526208 7.202059 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012837 5.207629 3.827116 0.000000 35 H 13.300736 6.174461 7.348739 4.269267 0.000000 36 H 8.629068 6.802466 5.446031 4.514025 5.833237 37 H 6.606349 10.720661 7.257669 7.001217 10.079053 38 H 4.580096 12.516859 9.272421 8.892858 11.458215 39 H 2.671814 14.649745 11.612885 11.070318 13.162574 40 H 2.675402 13.315048 11.383889 10.304206 11.068616 41 H 4.599145 10.896250 8.953763 7.886454 8.948017 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711543 5.130924 2.772920 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615603 2.223466 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537294 6.331606 4.959601 4.303347 0.000000 41 H 4.105429 4.795782 4.299968 4.959029 2.482000 42 H 2.687250 7.101649 8.496509 10.406136 8.900099 43 H 3.322580 6.073734 7.688777 9.800069 9.057600 41 42 43 41 H 0.000000 42 H 6.537953 0.000000 43 H 6.687915 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350472242 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000016 0.000010 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2629 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2854 1377. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000355 -0.000000016 -0.000000039 2 9 -0.000000775 -0.000000184 0.000000356 3 9 -0.000000587 0.000000130 -0.000000061 4 8 -0.000000078 0.000000089 -0.000000118 5 1 -0.000000082 -0.000000018 0.000000027 6 7 -0.000000637 0.000000430 -0.000000474 7 7 -0.000000656 0.000000390 -0.000000386 8 7 -0.000000499 0.000000345 -0.000000393 9 7 0.000000252 -0.000000062 0.000000024 10 7 0.000001131 -0.000000422 0.000000356 11 6 -0.000000776 0.000000447 -0.000000433 12 6 -0.000000331 0.000000387 -0.000000420 13 6 -0.000000324 0.000000294 -0.000000329 14 6 -0.000000221 0.000000175 -0.000000132 15 6 -0.000000448 -0.000000005 0.000000051 16 6 -0.000000501 -0.000000036 0.000000143 17 6 -0.000000721 -0.000000089 0.000000250 18 6 -0.000000869 -0.000000090 0.000000305 19 6 -0.000000852 -0.000000056 0.000000163 20 6 -0.000000649 0.000000047 0.000000036 21 6 -0.000000093 0.000000052 -0.000000074 22 6 0.000000158 -0.000000006 0.000000012 23 6 0.000000603 -0.000000095 0.000000012 24 6 0.000000495 -0.000000125 0.000000083 25 6 0.000000626 -0.000000176 0.000000128 26 6 0.000000892 -0.000000221 0.000000133 27 6 0.000001008 -0.000000273 0.000000197 28 6 0.000000891 -0.000000305 0.000000248 29 6 0.000000643 -0.000000264 0.000000246 30 6 0.000000508 -0.000000201 0.000000177 31 6 0.000001026 -0.000000375 0.000000294 32 1 -0.000000968 0.000000476 -0.000000457 33 1 -0.000000212 0.000000362 -0.000000425 34 1 -0.000000401 -0.000000045 0.000000122 35 1 -0.000001029 -0.000000188 0.000000413 36 1 -0.000000197 0.000000055 -0.000000035 37 1 0.000000774 -0.000000121 0.000000030 38 1 0.000000987 -0.000000202 0.000000094 39 1 0.000001212 -0.000000314 0.000000199 40 1 0.000000542 -0.000000282 0.000000275 41 1 0.000000317 -0.000000169 0.000000170 42 1 -0.000000392 0.000000318 -0.000000347 43 1 -0.000000124 0.000000344 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001212 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000008 Search for a local minimum. Step number 124 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 1.41D-11 DEPred=-1.23D-12 R=-1.14D+01 Trust test=-1.14D+01 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.27634769D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10805 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06306 -0.00000 0.00000 -0.00001 -0.00001 -3.06307 D80 0.07793 -0.00000 0.00000 -0.00001 -0.00001 0.07792 D81 0.09103 -0.00000 0.00000 -0.00001 -0.00001 0.09101 D82 -3.05117 -0.00000 0.00000 -0.00001 -0.00001 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.536147D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184801 5.343186 7.723525 2 9 0 -0.332775 7.422835 1.451167 3 9 0 2.956454 10.172031 4.812075 4 8 0 2.719895 5.928275 5.038333 5 1 0 1.770029 5.751497 5.008542 6 7 0 5.165565 6.084201 1.616188 7 7 0 4.921301 8.146244 2.518977 8 7 0 4.750162 7.190527 3.460048 9 7 0 1.883257 7.714276 8.752760 10 7 0 -0.100702 9.169687 15.948712 11 6 0 5.167457 7.431753 1.436022 12 6 0 4.895173 5.971178 2.902124 13 6 0 4.418461 7.541083 4.817352 14 6 0 2.919768 7.320821 5.137692 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406616 3.225046 17 6 0 0.443662 8.112374 2.303405 18 6 0 0.410586 9.510696 2.296937 19 6 0 1.250624 10.169610 3.163458 20 6 0 2.056178 9.500036 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744225 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086589 6.428557 12.150748 27 6 0 0.735335 6.902411 13.404882 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734898 9.169365 12.537025 30 6 0 1.085693 8.685215 11.287148 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361690 7.901451 0.481394 33 1 0 4.795016 5.055300 3.466189 34 1 0 1.195820 6.324223 3.179036 35 1 0 -0.316387 10.018552 1.665166 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577283 4.609405 9.956270 38 1 0 1.227735 5.360877 12.019495 39 1 0 0.600377 6.214920 14.232781 40 1 0 0.596794 10.233726 12.693956 41 1 0 1.225634 9.366190 10.455147 42 1 0 4.677846 8.588590 4.957666 43 1 0 5.001611 6.923052 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661353 5.639523 4.209120 4.811281 7 N 6.514052 5.410069 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766688 4.205559 4.229006 10 N 9.355177 14.604252 11.592048 11.725992 11.613396 11 C 7.265744 5.500260 4.878052 4.607347 5.208519 12 C 5.566542 5.616407 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330692 1.343365 4.104842 4.175088 3.827630 18 C 7.068510 2.372146 3.639330 5.067731 4.830369 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395688 6.633327 4.445370 4.352561 24 C 2.561587 8.533875 6.094022 4.903810 4.849484 25 C 3.994698 9.757135 7.091415 6.362677 6.285009 26 C 4.688753 10.839014 8.447847 7.314671 7.206706 27 C 6.067121 12.012619 9.458336 8.653702 8.537782 28 C 6.771413 12.215867 9.308773 9.142331 9.041470 29 C 6.317567 11.273268 8.100340 8.406858 8.332550 30 C 5.007655 10.017594 6.901952 7.022750 6.963900 31 C 8.196017 13.523871 10.550249 10.566912 10.458876 32 H 8.311787 5.796245 5.449357 5.624784 6.165825 33 H 5.002100 5.996647 5.601130 2.745878 3.466134 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051006 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159721 7.701147 5.218341 5.081490 38 H 4.401324 10.880094 8.836435 7.161362 7.042736 39 H 6.755793 12.872432 10.486159 9.439936 9.309642 40 H 7.151526 11.626070 8.227749 9.036206 8.973987 41 H 4.956442 9.342212 5.957296 6.587408 6.559564 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918033 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061620 16 C 4.475279 3.854998 3.560116 5.577736 12.911365 17 C 5.184797 4.482952 4.553412 6.620052 13.697030 18 C 5.900348 4.717793 5.056474 6.861016 13.665601 19 C 5.866121 4.240664 4.605395 6.137523 12.895296 20 C 5.215634 3.514260 3.595240 5.044301 12.108641 21 C 5.781670 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990604 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301928 10.508401 9.462063 3.719419 4.831975 27 C 12.620210 11.729124 10.728539 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182518 10.905689 10.120754 4.213867 3.512525 30 C 10.813792 9.585573 8.770742 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785432 13.146949 35 H 6.747838 5.627424 6.073651 7.770593 14.310373 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147130 10.566956 9.435001 4.079185 5.631210 39 H 13.417766 12.633828 11.585521 5.824472 3.488062 40 H 12.681055 11.251184 10.572444 4.851354 3.494584 41 H 10.218694 8.839062 8.129404 2.461587 5.654825 42 H 4.204201 2.490411 2.050041 4.793422 11.998971 43 H 3.981910 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589397 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195531 5.650441 4.743410 5.855086 24 C 9.039274 7.619399 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509355 10.012570 8.131285 7.303399 8.254857 27 C 12.774095 11.334874 9.365842 8.561147 9.447978 28 C 13.040303 11.776569 9.626636 8.842445 9.595781 29 C 12.078872 10.971217 8.707083 7.933530 8.578063 30 C 10.736696 9.601393 7.367133 6.560580 7.248411 31 C 14.413015 13.184205 10.998362 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067667 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689704 6.816542 38 H 11.481282 9.846270 8.173427 7.352793 8.398450 39 H 13.641699 12.119755 10.246306 9.451097 10.383327 40 H 12.469286 11.511965 9.159495 8.424864 8.945172 41 H 10.031183 9.057581 6.731262 5.943816 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993474 22 C 4.496929 5.669807 6.089220 5.470136 4.288867 23 C 6.443188 7.632937 8.229559 7.774557 6.664530 24 C 6.548690 7.633809 7.999289 7.380097 6.304283 25 C 7.851818 8.847345 9.090758 8.413259 7.412850 26 C 8.979901 10.010931 10.346698 9.736209 8.728453 27 C 10.203102 11.171028 11.414686 10.762290 9.809441 28 C 10.436159 11.302924 11.375514 10.633686 9.759845 29 C 9.488976 10.292183 10.250907 9.440881 8.607175 30 C 8.163724 9.024854 9.053236 8.259841 7.358775 31 C 11.795117 12.613642 12.624017 11.864160 11.041691 32 H 5.005560 5.248925 5.513555 5.407298 5.112090 33 H 4.298771 5.443533 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861631 3.898282 2.685515 37 H 7.298822 8.492480 9.167836 8.784354 7.692202 38 H 9.029282 10.128569 10.602682 10.077392 9.028756 39 H 11.088517 12.080352 12.383963 11.772524 10.809199 40 H 9.900605 10.605994 10.423792 9.553114 8.808432 41 H 7.490977 8.284589 8.200096 7.335860 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644907 7.241356 8.686907 34 H 3.877925 4.602573 6.254225 6.589411 7.958677 35 H 6.017404 7.071569 9.156895 8.892206 9.919480 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240924 5.406960 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762913 13.980270 12.975094 11.647436 33 H 9.542528 10.893596 11.451542 10.755936 9.386307 34 H 8.972983 10.252525 10.626293 9.791795 8.445584 35 H 11.171563 12.191693 12.097091 10.955530 9.814589 36 H 6.257557 7.326546 7.312980 6.216655 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324861 9.473228 9.583813 8.563342 7.278410 43 H 7.728786 8.978039 9.337702 8.526204 7.202055 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012835 5.207628 3.827118 0.000000 35 H 13.300732 6.174463 7.348741 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001215 10.079050 38 H 4.580096 12.516864 9.272428 8.892850 11.458201 39 H 2.671814 14.649749 11.612890 11.070311 13.162561 40 H 2.675402 13.315044 11.383885 10.304210 11.068622 41 H 4.599145 10.896245 8.953759 7.886460 8.948026 42 H 10.905728 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223464 0.000000 39 H 8.329294 4.671250 2.453895 0.000000 40 H 6.537292 6.331608 4.959600 4.303347 0.000000 41 H 4.105426 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496519 10.406144 8.900092 43 H 3.322580 6.073735 7.688790 9.800078 9.057593 41 42 43 41 H 0.000000 42 H 6.537945 0.000000 43 H 6.687905 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350471357 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000012 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1717 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3208 998. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000424 -0.000000035 -0.000000199 2 9 -0.000000737 -0.000000129 0.000000409 3 9 -0.000000610 0.000000096 -0.000000102 4 8 -0.000000025 0.000000133 -0.000000115 5 1 -0.000000123 -0.000000025 0.000000034 6 7 -0.000000570 0.000000450 -0.000000458 7 7 -0.000000737 0.000000378 -0.000000408 8 7 -0.000000408 0.000000378 -0.000000390 9 7 0.000000256 0.000000190 0.000000032 10 7 0.000001114 -0.000000401 0.000000413 11 6 -0.000000769 0.000000453 -0.000000430 12 6 -0.000000446 0.000000380 -0.000000435 13 6 -0.000000328 0.000000286 -0.000000352 14 6 -0.000000164 0.000000121 -0.000000253 15 6 -0.000000571 0.000000192 -0.000000077 16 6 -0.000000521 -0.000000050 0.000000149 17 6 -0.000000669 0.000000082 0.000000274 18 6 -0.000000693 0.000000263 0.000000518 19 6 -0.000000912 -0.000001006 0.000000083 20 6 -0.000000803 0.000000373 -0.000000096 21 6 -0.000000024 0.000000097 -0.000000200 22 6 0.000000123 -0.000000132 -0.000000003 23 6 0.000000558 -0.000000173 0.000000128 24 6 0.000000469 -0.000000222 0.000000176 25 6 0.000000633 -0.000000143 0.000000135 26 6 0.000000868 -0.000000246 0.000000227 27 6 0.000001003 -0.000000157 0.000000241 28 6 0.000000868 -0.000000270 0.000000327 29 6 0.000000603 -0.000000328 0.000000348 30 6 0.000000498 -0.000000135 0.000000204 31 6 0.000001085 -0.000000453 0.000000086 32 1 -0.000000964 0.000000470 -0.000000442 33 1 -0.000000216 0.000000344 -0.000000421 34 1 -0.000000394 -0.000000035 0.000000114 35 1 -0.000000960 -0.000000275 0.000000471 36 1 -0.000000195 0.000000128 -0.000000007 37 1 0.000000755 -0.000000222 0.000000098 38 1 0.000001018 -0.000000256 0.000000075 39 1 0.000001235 -0.000000320 0.000000189 40 1 0.000000529 -0.000000292 0.000000254 41 1 0.000000306 -0.000000152 0.000000115 42 1 -0.000000399 0.000000322 -0.000000332 43 1 -0.000000107 0.000000319 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001235 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000647 RMS 0.000000081 Search for a local minimum. Step number 125 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 Trust test= 0.00D+00 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-4.50360331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20253 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05024 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 -0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15321 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10037 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00001 -0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00001 -0.00001 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10561 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00005 0.00005 -3.06302 D80 0.07792 0.00000 0.00000 0.00005 0.00005 0.07797 D81 0.09101 0.00000 0.00000 0.00005 0.00005 0.09106 D82 -3.05119 0.00000 0.00000 0.00005 0.00005 -3.05114 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00068 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.961547D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184789 5.343185 7.723523 2 9 0 -0.332771 7.422862 1.451159 3 9 0 2.956470 10.172030 4.812077 4 8 0 2.719881 5.928275 5.038330 5 1 0 1.770013 5.751504 5.008541 6 7 0 5.165560 6.084189 1.616190 7 7 0 4.921305 8.146232 2.518981 8 7 0 4.750159 7.190515 3.460051 9 7 0 1.883255 7.714275 8.752761 10 7 0 -0.100702 9.169685 15.948714 11 6 0 5.167460 7.431741 1.436026 12 6 0 4.895164 5.971166 2.902125 13 6 0 4.418458 7.541071 4.817354 14 6 0 2.919763 7.320819 5.137692 15 6 0 2.017161 8.107182 4.122113 16 6 0 1.204389 7.406629 3.225042 17 6 0 0.443669 8.112394 2.303400 18 6 0 0.410604 9.510716 2.296933 19 6 0 1.250645 10.169621 3.163456 20 6 0 2.056192 9.500042 4.038300 21 6 0 2.568443 7.838157 6.474820 22 6 0 2.205169 7.114601 7.599463 23 6 0 1.744216 5.491288 9.353240 24 6 0 1.633761 6.831452 9.734283 25 6 0 1.264325 7.310650 11.076050 26 6 0 1.086644 6.428561 12.150762 27 6 0 0.735391 6.902415 13.404896 28 6 0 0.556609 8.278246 13.604549 29 6 0 0.734843 9.169359 12.537014 30 6 0 1.085638 8.685209 11.287136 31 6 0 0.194129 8.770667 14.897387 32 1 0 5.361698 7.901439 0.481399 33 1 0 4.794999 5.055287 3.466188 34 1 0 1.195812 6.324236 3.179031 35 1 0 -0.316364 10.018579 1.665161 36 1 0 2.580952 8.914991 6.606244 37 1 0 1.577267 4.609405 9.956268 38 1 0 1.227838 5.360886 12.019520 39 1 0 0.600478 6.214929 14.232807 40 1 0 0.596696 10.233715 12.693934 41 1 0 1.225538 9.366181 10.455125 42 1 0 4.677851 8.588576 4.957671 43 1 0 5.001602 6.923034 5.505286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071472 0.000000 3 F 5.691200 5.447275 0.000000 4 O 2.799806 4.941687 4.256362 0.000000 5 H 2.776669 4.457590 4.581193 0.966635 0.000000 6 N 6.836198 5.661354 5.639523 4.209121 4.811285 7 N 6.514050 5.410067 3.636306 4.014065 4.675818 8 N 5.307631 5.470449 3.732925 2.864655 3.653744 9 N 2.602368 7.636038 4.766691 4.205560 4.229004 10 N 9.355177 14.604258 11.592052 11.725992 11.613394 11 C 7.265743 5.500259 4.878051 4.607347 5.208523 12 C 5.566540 5.616407 5.005368 3.049109 3.775156 13 C 4.273851 5.824038 3.009881 2.352681 3.202087 14 C 3.337327 4.917308 2.869978 1.410321 1.949707 15 C 4.542899 3.622771 2.371065 2.465948 2.529042 16 C 5.045326 2.347293 3.638119 2.787518 2.498047 17 C 6.330699 1.343365 4.104842 4.175087 3.827633 18 C 7.068517 2.372146 3.639330 5.067731 4.830371 19 C 6.705320 3.603311 2.372298 4.864445 4.815998 20 C 5.556695 4.088413 1.364112 3.768031 3.882628 21 C 2.816263 5.816071 2.891754 2.394595 2.672375 22 C 1.775872 6.658664 4.204979 2.869094 2.959776 23 C 1.694703 8.395698 6.633330 4.445372 4.352562 24 C 2.561587 8.533883 6.094025 4.903811 4.849484 25 C 3.994698 9.757143 7.091418 6.362678 6.285008 26 C 4.688754 10.839045 8.447847 7.314673 7.206714 27 C 6.067121 12.012647 9.458336 8.653704 8.537788 28 C 6.771412 12.215874 9.308777 9.142331 9.041468 29 C 6.317567 11.273253 8.100347 8.406858 8.332540 30 C 5.007654 10.017578 6.901959 7.022750 6.963889 31 C 8.196017 13.523877 10.550253 10.566912 10.458874 32 H 8.311786 5.796244 5.449355 5.624784 6.165828 33 H 5.002098 5.996648 5.601131 2.745879 3.466138 34 H 4.753204 2.555208 4.535667 2.436507 2.001209 35 H 8.051013 2.604575 4.542914 6.109634 5.808535 36 H 3.763384 6.106647 2.222655 3.376111 3.635647 37 H 2.427482 9.159731 7.701150 5.218343 5.081491 38 H 4.401325 10.880143 8.836431 7.161364 7.042753 39 H 6.755794 12.872474 10.486158 9.439939 9.309654 40 H 7.151525 11.626039 8.227759 9.036205 8.973971 41 H 4.956441 9.342174 5.957307 6.587406 6.559544 42 H 4.939419 6.225821 2.343433 3.304141 4.062891 43 H 3.918027 6.718728 3.901164 2.532557 3.473097 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948118 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397811 2.486324 3.781254 11.376278 15 C 4.503839 3.317471 2.957682 4.649215 12.061622 16 C 4.475280 3.854997 3.560115 5.577740 12.911369 17 C 5.184797 4.482950 4.553412 6.620057 13.697036 18 C 5.900348 4.717791 5.056473 6.861021 13.665608 19 C 5.866119 4.240661 4.605393 6.137528 12.895302 20 C 5.215634 3.514258 3.595240 5.044304 12.108644 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852602 4.859781 1.339154 8.902269 23 C 8.480512 7.990603 6.830282 2.306854 7.773969 24 C 8.884562 8.037237 7.014760 1.343506 6.862568 25 C 10.305959 9.343187 8.376689 2.437963 5.390933 26 C 11.301918 10.508389 9.462050 3.719417 4.831975 27 C 12.620202 11.729114 10.728529 4.859946 3.508642 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182525 10.905698 10.120763 4.213869 3.512525 30 C 10.813800 9.585582 8.770752 2.828774 4.834503 31 C 14.433381 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273054 4.199361 3.669168 5.785434 13.146951 35 H 6.747837 5.627421 6.073650 7.770598 14.310381 36 H 6.292398 4.772207 4.192590 2.556567 9.723059 37 H 9.198247 8.888475 7.676602 3.343991 7.714994 38 H 11.147112 10.566934 9.434978 4.079182 5.631210 39 H 13.417753 12.633812 11.585504 5.824471 3.488062 40 H 12.681068 11.251200 10.572461 4.851356 3.494584 41 H 10.218709 8.839081 8.129424 2.461591 5.654824 42 H 4.204201 2.490411 2.050041 4.793420 11.998970 43 H 3.981910 3.228108 2.077921 4.571241 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521894 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786005 2.563215 1.569859 0.000000 16 C 4.348234 3.973241 3.589397 2.570623 1.398610 17 C 4.850755 4.975855 4.737649 3.845886 2.404916 18 C 5.262222 5.745080 5.127857 4.377378 2.807529 19 C 5.081481 5.565774 4.436181 3.846977 2.400047 20 C 4.552987 4.669435 3.166196 2.589098 1.395925 21 C 5.684146 4.654400 2.501602 1.476136 2.431361 22 C 6.845707 5.532494 3.580594 2.571670 3.621122 23 C 8.841168 7.195529 5.650438 4.743411 5.855091 24 C 9.039273 7.619398 5.695111 4.798118 5.768096 25 C 10.400923 9.043797 7.012341 6.164794 7.039777 26 C 11.509345 10.012558 8.131269 7.303397 8.254868 27 C 12.774087 11.334864 9.365829 8.561146 9.447987 28 C 13.040302 11.776568 9.626635 8.842445 9.595784 29 C 12.078880 10.971225 8.707094 7.933533 8.578060 30 C 10.736705 9.601402 7.367145 6.560583 7.248407 31 C 14.413015 13.184204 10.998361 10.236347 10.948525 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382761 4.178598 34 H 4.476452 3.726464 3.814477 2.793123 2.177823 35 H 6.067665 6.713542 6.204265 5.459752 3.890423 36 H 5.968351 5.267084 2.909332 2.193815 2.672325 37 H 9.666934 7.913518 6.563191 5.689705 6.816547 38 H 11.481264 9.846248 8.173400 7.352789 8.398465 39 H 13.641685 12.119740 10.246286 9.451095 10.383339 40 H 12.469300 11.511979 9.159515 8.424868 8.945165 41 H 10.031199 9.057598 6.731287 5.943820 6.505289 42 H 3.738980 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764065 2.371305 1.375022 0.000000 20 C 2.401943 2.745118 2.395920 1.364769 0.000000 21 C 3.550763 4.689415 4.990838 4.258808 2.993474 22 C 4.496932 5.669811 6.089224 5.470139 4.288869 23 C 6.443195 7.632946 8.229568 7.774564 6.664535 24 C 6.548695 7.633816 7.999297 7.380103 6.304287 25 C 7.851824 8.847353 9.090766 8.413266 7.412855 26 C 8.979920 10.010957 10.346723 9.736226 8.728463 27 C 10.203119 11.171051 11.414709 10.762306 9.809450 28 C 10.436163 11.302930 11.375521 10.633692 9.759849 29 C 9.488968 10.292172 10.250898 9.440877 8.607174 30 C 8.163715 9.024841 9.053225 8.259836 7.358774 31 C 11.795121 12.613648 12.624024 11.864166 11.041695 32 H 5.005560 5.248923 5.513553 5.407295 5.112089 33 H 4.298772 5.443533 6.359318 6.229808 5.252069 34 H 1.083405 2.128369 3.398279 3.845807 3.400638 35 H 3.401205 2.149079 1.088826 2.173296 3.395539 36 H 3.950014 4.870996 4.861632 3.898282 2.685516 37 H 7.298830 8.492489 9.167845 8.784360 7.692207 38 H 9.029311 10.128608 10.602720 10.077417 9.028768 39 H 11.088541 12.080385 12.383996 11.772546 10.809211 40 H 9.900587 10.605970 10.423770 9.553102 8.808428 41 H 7.490954 8.284559 8.200067 7.335842 6.471749 42 H 4.057578 5.019980 5.112657 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485816 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804267 2.433795 0.000000 24 C 3.537115 2.228035 1.397652 0.000000 25 C 4.811477 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736674 3.022749 2.510185 1.401663 27 C 7.229222 5.992356 4.407371 3.779617 2.422798 28 C 7.421199 6.335052 5.220265 4.269945 2.798287 29 C 6.471814 5.546467 4.968244 3.758878 2.422719 30 C 5.106329 4.161622 3.791412 2.479558 1.402105 31 C 8.800374 7.748970 6.625304 5.700065 4.228426 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664096 5.294521 6.644905 7.241354 8.686905 34 H 3.877925 4.602575 6.254232 6.589416 7.958682 35 H 6.017405 7.071573 9.156905 8.892215 9.919490 36 H 1.084896 2.090239 4.468541 3.875943 4.928142 37 H 4.850542 3.496399 1.081311 2.233823 2.940845 38 H 6.219147 4.854647 2.718952 2.747662 2.166344 39 H 8.166647 6.883727 5.063789 4.656661 3.406818 40 H 6.950098 6.186250 5.913345 4.627141 3.406991 41 H 4.470020 3.766178 4.061769 2.666666 2.147617 42 H 2.704528 3.907150 6.125393 5.930429 7.121785 43 H 2.774475 3.498902 5.240918 5.406955 6.719442 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514772 13.762905 13.980270 12.975102 11.647444 33 H 9.542516 10.893586 11.451541 10.755944 9.386316 34 H 8.973002 10.252542 10.626296 9.791786 8.445573 35 H 11.171593 12.191720 12.097100 10.955518 9.814575 36 H 6.257553 7.326543 7.312981 6.216659 4.919300 37 H 2.892377 4.226072 5.273717 5.306893 4.315679 38 H 1.084938 2.130278 3.387308 3.874960 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147972 1.084222 42 H 8.324842 9.473212 9.583811 8.563355 7.278424 43 H 7.728762 8.978019 9.337700 8.526219 7.202071 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012838 5.207628 3.827119 0.000000 35 H 13.300740 6.174460 7.348741 4.269267 0.000000 36 H 8.629068 6.802467 5.446032 4.514024 5.833236 37 H 6.606348 10.720661 7.257669 7.001222 10.079060 38 H 4.580096 12.516847 9.272406 8.892881 11.458246 39 H 2.671814 14.649736 11.612874 11.070336 13.162601 40 H 2.675402 13.315058 11.383899 10.304191 11.068594 41 H 4.599145 10.896261 8.953776 7.886435 8.947991 42 H 10.905727 4.580045 3.836974 4.518339 6.150423 43 H 10.711542 5.130925 2.772919 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546902 0.000000 38 H 6.615598 2.223473 0.000000 39 H 8.329290 4.671253 2.453896 0.000000 40 H 6.537299 6.331603 4.959601 4.303347 0.000000 41 H 4.105436 4.795778 4.299968 4.959029 2.482000 42 H 2.687252 7.101648 8.496486 10.406119 8.900117 43 H 3.322582 6.073730 7.688748 9.800048 9.057620 41 42 43 41 H 0.000000 42 H 6.537976 0.000000 43 H 6.687940 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2348590023 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000042 0.000025 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1943. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3340 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1943. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2512 1716. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000021 0.000000058 2 9 -0.000000802 -0.000000233 0.000000309 3 9 -0.000000534 0.000000166 0.000000019 4 8 -0.000000204 0.000000057 -0.000000108 5 1 0.000000040 0.000000012 0.000000019 6 7 -0.000000659 0.000000415 -0.000000505 7 7 -0.000000615 0.000000402 -0.000000334 8 7 -0.000000555 0.000000338 -0.000000435 9 7 0.000000241 -0.000000261 0.000000073 10 7 0.000001141 -0.000000435 0.000000327 11 6 -0.000000781 0.000000418 -0.000000436 12 6 -0.000000286 0.000000395 -0.000000381 13 6 -0.000000284 0.000000301 -0.000000278 14 6 -0.000000287 0.000000099 -0.000000077 15 6 -0.000000346 -0.000000142 0.000000168 16 6 -0.000000510 -0.000000045 0.000000090 17 6 -0.000000763 -0.000000367 0.000000261 18 6 -0.000001064 -0.000000336 0.000000058 19 6 -0.000000680 0.000000724 0.000000357 20 6 -0.000000551 -0.000000164 0.000000102 21 6 -0.000000157 0.000000048 0.000000120 22 6 0.000000203 0.000000056 -0.000000025 23 6 0.000000621 0.000000004 -0.000000043 24 6 0.000000508 -0.000000036 -0.000000043 25 6 0.000000632 -0.000000205 0.000000116 26 6 0.000000924 -0.000000213 0.000000029 27 6 0.000001028 -0.000000416 0.000000153 28 6 0.000000915 -0.000000344 0.000000168 29 6 0.000000674 -0.000000181 0.000000113 30 6 0.000000520 -0.000000259 0.000000137 31 6 0.000000960 -0.000000288 0.000000521 32 1 -0.000000974 0.000000485 -0.000000466 33 1 -0.000000211 0.000000389 -0.000000435 34 1 -0.000000411 -0.000000028 0.000000135 35 1 -0.000001136 -0.000000105 0.000000326 36 1 -0.000000199 -0.000000010 -0.000000060 37 1 0.000000801 -0.000000025 -0.000000041 38 1 0.000000963 -0.000000141 0.000000106 39 1 0.000001196 -0.000000311 0.000000208 40 1 0.000000550 -0.000000277 0.000000291 41 1 0.000000320 -0.000000197 0.000000227 42 1 -0.000000394 0.000000314 -0.000000362 43 1 -0.000000151 0.000000380 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001196 RMS 0.000000442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000623 RMS 0.000000076 Search for a local minimum. Step number 126 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -2.09D-11 DEPred=-9.96D-12 R= 2.10D+00 Trust test= 2.10D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-4.09129564D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20253 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15321 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10775 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 -0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10037 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40450 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10561 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 -0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 -0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06302 -0.00000 0.00000 -0.00005 -0.00005 -3.06307 D80 0.07797 -0.00000 0.00000 -0.00005 -0.00005 0.07792 D81 0.09106 -0.00000 0.00000 -0.00005 -0.00005 0.09101 D82 -3.05114 -0.00000 0.00000 -0.00005 -0.00005 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.995445D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184802 5.343187 7.723524 2 9 0 -0.332776 7.422835 1.451168 3 9 0 2.956454 10.172031 4.812074 4 8 0 2.719896 5.928275 5.038333 5 1 0 1.770030 5.751497 5.008543 6 7 0 5.165565 6.084201 1.616188 7 7 0 4.921301 8.146244 2.518976 8 7 0 4.750162 7.190527 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100703 9.169687 15.948712 11 6 0 5.167457 7.431753 1.436022 12 6 0 4.895174 5.971178 2.902124 13 6 0 4.418461 7.541084 4.817351 14 6 0 2.919769 7.320821 5.137692 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406616 3.225047 17 6 0 0.443662 8.112374 2.303406 18 6 0 0.410586 9.510696 2.296938 19 6 0 1.250624 10.169610 3.163458 20 6 0 2.056178 9.500036 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114603 7.599464 23 6 0 1.744225 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734282 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086587 6.428557 12.150747 27 6 0 0.735333 6.902411 13.404881 28 6 0 0.556608 8.278248 13.604548 29 6 0 0.734899 9.169366 12.537026 30 6 0 1.085694 8.685215 11.287148 31 6 0 0.194127 8.770669 14.897386 32 1 0 5.361689 7.901450 0.481393 33 1 0 4.795016 5.055300 3.466189 34 1 0 1.195819 6.324222 3.179037 35 1 0 -0.316388 10.018552 1.665167 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577283 4.609406 9.956269 38 1 0 1.227733 5.360877 12.019494 39 1 0 0.600375 6.214920 14.232780 40 1 0 0.596795 10.233726 12.693956 41 1 0 1.225636 9.366191 10.455147 42 1 0 4.677846 8.588590 4.957665 43 1 0 5.001611 6.923052 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776667 4.457586 4.581192 0.966635 0.000000 6 N 6.836198 5.661354 5.639523 4.209120 4.811281 7 N 6.514052 5.410070 3.636308 4.014066 4.675816 8 N 5.307633 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229005 10 N 9.355177 14.604250 11.592049 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616408 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787518 2.498044 17 C 6.330691 1.343365 4.104842 4.175087 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830369 19 C 6.705315 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395687 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094022 4.903810 4.849483 25 C 3.994698 9.757133 7.091415 6.362677 6.285008 26 C 4.688753 10.839012 8.447847 7.314671 7.206704 27 C 6.067120 12.012617 9.458336 8.653701 8.537780 28 C 6.771413 12.215866 9.308773 9.142331 9.041469 29 C 6.317567 11.273267 8.100341 8.406858 8.332549 30 C 5.007655 10.017593 6.901953 7.022750 6.963900 31 C 8.196017 13.523870 10.550250 10.566911 10.458876 32 H 8.311786 5.796246 5.449357 5.624784 6.165825 33 H 5.002100 5.996648 5.601130 2.745878 3.466134 34 H 4.753197 2.555208 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159719 7.701146 5.218340 5.081488 38 H 4.401324 10.880091 8.836435 7.161362 7.042735 39 H 6.755793 12.872429 10.486159 9.439936 9.309641 40 H 7.151526 11.626070 8.227749 9.036206 8.973986 41 H 4.956443 9.342212 5.957297 6.587408 6.559563 42 H 4.939422 6.225821 2.343431 3.304142 4.062891 43 H 3.918033 6.718729 3.901162 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948120 6.042041 0.000000 10 N 15.578031 14.374483 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577736 12.911365 17 C 5.184798 4.482953 4.553413 6.620052 13.697029 18 C 5.900349 4.717794 5.056474 6.861016 13.665601 19 C 5.866121 4.240665 4.605395 6.137523 12.895295 20 C 5.215634 3.514260 3.595240 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830284 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343189 8.376691 2.437962 5.390933 26 C 11.301928 10.508401 9.462063 3.719418 4.831976 27 C 12.620210 11.729125 10.728540 4.859947 3.508643 28 C 13.029854 11.914607 11.030861 5.061413 2.592649 29 C 12.182518 10.905689 10.120754 4.213867 3.512525 30 C 10.813792 9.585573 8.770742 2.828772 4.834504 31 C 14.433382 13.265033 12.412373 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595174 14.025321 34 H 4.273054 4.199363 3.669169 5.785431 13.146948 35 H 6.747839 5.627425 6.073652 7.770592 14.310371 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147130 10.566956 9.435001 4.079185 5.631210 39 H 13.417766 12.633828 11.585521 5.824472 3.488062 40 H 12.681055 11.251184 10.572444 4.851354 3.494584 41 H 10.218694 8.839062 8.129404 2.461587 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998971 43 H 3.981911 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563214 1.569858 0.000000 16 C 4.348235 3.973242 3.589398 2.570623 1.398610 17 C 4.850757 4.975856 4.737650 3.845886 2.404916 18 C 5.262224 5.745082 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436181 3.846978 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195531 5.650441 4.743410 5.855085 24 C 9.039274 7.619399 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509355 10.012570 8.131285 7.303398 8.254857 27 C 12.774096 11.334874 9.365842 8.561147 9.447977 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971217 8.707084 7.933530 8.578063 30 C 10.736697 9.601393 7.367133 6.560580 7.248411 31 C 14.413016 13.184206 10.998362 10.236347 10.948521 32 H 1.081507 3.131058 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476453 3.726465 3.814478 2.793124 2.177823 35 H 6.067668 6.713544 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689704 6.816541 38 H 11.481282 9.846270 8.173427 7.352793 8.398449 39 H 13.641699 12.119755 10.246307 9.451097 10.383326 40 H 12.469286 11.511965 9.159495 8.424864 8.945172 41 H 10.031183 9.057581 6.731262 5.943816 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401944 2.745118 2.395920 1.364769 0.000000 21 C 3.550762 4.689413 4.990836 4.258807 2.993473 22 C 4.496929 5.669806 6.089220 5.470135 4.288866 23 C 6.443187 7.632936 8.229558 7.774556 6.664529 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851817 8.847344 9.090757 8.413259 7.412850 26 C 8.979900 10.010930 10.346696 9.736208 8.728453 27 C 10.203101 11.171026 11.414684 10.762289 9.809441 28 C 10.436158 11.302923 11.375513 10.633685 9.759845 29 C 9.488976 10.292182 10.250907 9.440881 8.607175 30 C 8.163724 9.024853 9.053236 8.259841 7.358775 31 C 11.795116 12.613641 12.624016 11.864159 11.041691 32 H 5.005561 5.248925 5.513555 5.407298 5.112090 33 H 4.298772 5.443533 6.359319 6.229810 5.252068 34 H 1.083405 2.128369 3.398280 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298821 8.492479 9.167835 8.784353 7.692201 38 H 9.029280 10.128567 10.602681 10.077391 9.028755 39 H 11.088515 12.080350 12.383961 11.772522 10.809199 40 H 9.900604 10.605994 10.423792 9.553114 8.808432 41 H 7.490977 8.284589 8.200096 7.335860 6.471757 42 H 4.057577 5.019979 5.112657 4.179073 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179528 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294521 6.644907 7.241355 8.686907 34 H 3.877924 4.602572 6.254224 6.589410 7.958676 35 H 6.017403 7.071568 9.156894 8.892205 9.919479 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718948 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121789 43 H 2.774476 3.498904 5.240924 5.406960 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762913 13.980270 12.975094 11.647436 33 H 9.542527 10.893596 11.451542 10.755936 9.386307 34 H 8.972982 10.252523 10.626292 9.791794 8.445583 35 H 11.171562 12.191691 12.097090 10.955529 9.814588 36 H 6.257557 7.326546 7.312980 6.216655 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324861 9.473229 9.583814 8.563343 7.278410 43 H 7.728786 8.978040 9.337703 8.526204 7.202055 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012834 5.207629 3.827119 0.000000 35 H 13.300731 6.174463 7.348742 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001213 10.079049 38 H 4.580096 12.516864 9.272428 8.892847 11.458199 39 H 2.671814 14.649749 11.612890 11.070309 13.162559 40 H 2.675402 13.315045 11.383885 10.304209 11.068621 41 H 4.599145 10.896246 8.953758 7.886459 8.948025 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223464 0.000000 39 H 8.329295 4.671249 2.453895 0.000000 40 H 6.537292 6.331608 4.959601 4.303347 0.000000 41 H 4.105426 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496520 10.406145 8.900092 43 H 3.322580 6.073736 7.688791 9.800079 9.057593 41 42 43 41 H 0.000000 42 H 6.537945 0.000000 43 H 6.687905 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350803526 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3022. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1703 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3022. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2310 1614. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000343 0.000000071 0.000000167 2 9 -0.000000815 -0.000000240 0.000000307 3 9 -0.000000664 0.000000095 -0.000000121 4 8 0.000000012 0.000000092 -0.000000111 5 1 -0.000000138 -0.000000002 0.000000004 6 7 -0.000000513 0.000000495 -0.000000396 7 7 -0.000000771 0.000000488 -0.000000475 8 7 -0.000000359 0.000000326 -0.000000257 9 7 0.000000251 -0.000000116 0.000000092 10 7 0.000001144 -0.000000445 0.000000299 11 6 -0.000000771 0.000000373 -0.000000484 12 6 -0.000000534 0.000000308 -0.000000529 13 6 -0.000000265 0.000000276 -0.000000300 14 6 -0.000000225 0.000000025 0.000000098 15 6 -0.000000260 0.000000116 0.000000223 16 6 -0.000000589 -0.000000210 0.000000087 17 6 -0.000000844 0.000000084 0.000000133 18 6 -0.000000931 -0.000000266 0.000000277 19 6 -0.000000879 0.000000286 0.000000135 20 6 -0.000000499 0.000000059 0.000000106 21 6 -0.000000128 0.000000033 0.000000028 22 6 0.000000162 -0.000000071 -0.000000149 23 6 0.000000602 -0.000000059 -0.000000121 24 6 0.000000510 -0.000000181 0.000000027 25 6 0.000000660 -0.000000200 0.000000073 26 6 0.000000878 -0.000000206 0.000000163 27 6 0.000001032 -0.000000217 0.000000204 28 6 0.000000900 -0.000000330 0.000000218 29 6 0.000000603 -0.000000317 0.000000285 30 6 0.000000501 -0.000000205 0.000000204 31 6 0.000001020 -0.000000360 0.000000327 32 1 -0.000000957 0.000000494 -0.000000456 33 1 -0.000000218 0.000000347 -0.000000418 34 1 -0.000000386 -0.000000127 0.000000092 35 1 -0.000001004 -0.000000173 0.000000397 36 1 -0.000000180 0.000000029 -0.000000063 37 1 0.000000789 -0.000000048 -0.000000009 38 1 0.000001005 -0.000000177 0.000000107 39 1 0.000001232 -0.000000294 0.000000193 40 1 0.000000526 -0.000000288 0.000000274 41 1 0.000000297 -0.000000162 0.000000153 42 1 -0.000000400 0.000000351 -0.000000348 43 1 -0.000000137 0.000000346 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001232 RMS 0.000000437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000052 Search for a local minimum. Step number 127 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 1.59D-11 DEPred=-1.00D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.89105233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 -0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12041 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10037 A51 2.23671 -0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00001 -0.00001 3.13037 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08221 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98403 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00001 0.00001 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00001 0.00001 2.23495 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06256 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10156 D65 0.09642 0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97355 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00006 0.00006 -3.06301 D80 0.07792 0.00000 0.00000 0.00006 0.00006 0.07798 D81 0.09101 0.00000 0.00000 0.00007 0.00007 0.09108 D82 -3.05119 0.00000 0.00000 0.00007 0.00007 -3.05112 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00001 -0.00001 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00068 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.383470D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184782 5.343186 7.723522 2 9 0 -0.332766 7.422867 1.451151 3 9 0 2.956470 10.172030 4.812080 4 8 0 2.719875 5.928275 5.038331 5 1 0 1.770008 5.751506 5.008536 6 7 0 5.165558 6.084185 1.616193 7 7 0 4.921309 8.146229 2.518984 8 7 0 4.750158 7.190512 3.460053 9 7 0 1.883252 7.714276 8.752760 10 7 0 -0.100696 9.169682 15.948717 11 6 0 5.167464 7.431737 1.436029 12 6 0 4.895158 5.971162 2.902128 13 6 0 4.418456 7.541069 4.817356 14 6 0 2.919760 7.320819 5.137692 15 6 0 2.017161 8.107183 4.122112 16 6 0 1.204390 7.406632 3.225038 17 6 0 0.443673 8.112398 2.303395 18 6 0 0.410610 9.510721 2.296928 19 6 0 1.250649 10.169626 3.163454 20 6 0 2.056193 9.500043 4.038299 21 6 0 2.568439 7.838158 6.474820 22 6 0 2.205165 7.114602 7.599462 23 6 0 1.744211 5.491290 9.353239 24 6 0 1.633759 6.831454 9.734282 25 6 0 1.264324 7.310651 11.076050 26 6 0 1.086661 6.428562 12.150766 27 6 0 0.735409 6.902415 13.404900 28 6 0 0.556612 8.278245 13.604551 29 6 0 0.734829 9.169357 12.537012 30 6 0 1.085623 8.685208 11.287134 31 6 0 0.194133 8.770665 14.897390 32 1 0 5.361705 7.901435 0.481403 33 1 0 4.794990 5.055284 3.466190 34 1 0 1.195812 6.324239 3.179026 35 1 0 -0.316354 10.018584 1.665154 36 1 0 2.580950 8.914991 6.606244 37 1 0 1.577261 4.609407 9.956267 38 1 0 1.227868 5.360889 12.019526 39 1 0 0.600509 6.214929 14.232813 40 1 0 0.596670 10.233712 12.693930 41 1 0 1.225510 9.366180 10.455120 42 1 0 4.677849 8.588573 4.957673 43 1 0 5.001598 6.923031 5.505289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071475 0.000000 3 F 5.691197 5.447276 0.000000 4 O 2.799805 4.941688 4.256362 0.000000 5 H 2.776673 4.457588 4.581192 0.966635 0.000000 6 N 6.836195 5.661349 5.639524 4.209121 4.811281 7 N 6.514049 5.410067 3.636310 4.014067 4.675817 8 N 5.307629 5.470447 3.732926 2.864655 3.653742 9 N 2.602368 7.636043 4.766688 4.205559 4.229008 10 N 9.355176 14.604268 11.592051 11.725991 11.613398 11 C 7.265741 5.500257 4.878054 4.607348 5.208520 12 C 5.566537 5.616402 5.005369 3.049108 3.775152 13 C 4.273849 5.824038 3.009881 2.352681 3.202087 14 C 3.337325 4.917309 2.869978 1.410321 1.949707 15 C 4.542899 3.622772 2.371065 2.465948 2.529040 16 C 5.045328 2.347294 3.638119 2.787519 2.498045 17 C 6.330701 1.343365 4.104842 4.175088 3.827632 18 C 7.068518 2.372146 3.639330 5.067732 4.830370 19 C 6.705322 3.603313 2.372298 4.864447 4.815999 20 C 5.556695 4.088413 1.364112 3.768032 3.882627 21 C 2.816262 5.816073 2.891752 2.394595 2.672377 22 C 1.775872 6.658667 4.204976 2.869093 2.959779 23 C 1.694703 8.395703 6.633327 4.445370 4.352566 24 C 2.561587 8.533889 6.094021 4.903809 4.849488 25 C 3.994697 9.757150 7.091415 6.362676 6.285012 26 C 4.688752 10.839058 8.447843 7.314671 7.206720 27 C 6.067120 12.012660 9.458333 8.653701 8.537794 28 C 6.771411 12.215883 9.308775 9.142330 9.041472 29 C 6.317566 11.273256 8.100347 8.406857 8.332542 30 C 5.007653 10.017579 6.901958 7.022749 6.963892 31 C 8.196016 13.523887 10.550251 10.566911 10.458878 32 H 8.311785 5.796243 5.449359 5.624786 6.165826 33 H 5.002094 5.996642 5.601131 2.745877 3.466132 34 H 4.753207 2.555208 4.535668 2.436508 2.001207 35 H 8.051016 2.604575 4.542915 6.109635 5.808534 36 H 3.763383 6.106648 2.222653 3.376111 3.635648 37 H 2.427481 9.159736 7.701146 5.218341 5.081495 38 H 4.401323 10.880160 8.836425 7.161361 7.042760 39 H 6.755792 12.872490 10.486153 9.439936 9.309661 40 H 7.151525 11.626039 8.227760 9.036205 8.973973 41 H 4.956441 9.342170 5.957308 6.587406 6.559544 42 H 4.939417 6.225820 2.343433 3.304142 4.062890 43 H 3.918025 6.718728 3.901164 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022551 6.948118 6.042038 0.000000 10 N 15.578028 14.374481 13.543065 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536797 12 C 1.318908 2.208709 1.348748 6.807344 14.331873 13 C 3.595569 2.429320 1.440551 4.684513 12.123626 14 C 4.355896 3.397813 2.486324 3.781253 11.376278 15 C 4.503837 3.317472 2.957681 4.649216 12.061625 16 C 4.475276 3.854997 3.560113 5.577743 12.911375 17 C 5.184794 4.482950 4.553410 6.620061 13.697043 18 C 5.900345 4.717791 5.056471 6.861025 13.665617 19 C 5.866119 4.240663 4.605394 6.137530 12.895308 20 C 5.215634 3.514260 3.595240 5.044305 12.108648 21 C 5.781670 4.612975 3.777322 2.381982 9.932369 22 C 6.754643 5.852602 4.859780 1.339154 8.902269 23 C 8.480508 7.990600 6.830279 2.306854 7.773967 24 C 8.884559 8.037235 7.014757 1.343506 6.862568 25 C 10.305956 9.343185 8.376686 2.437962 5.390933 26 C 11.301912 10.508383 9.462043 3.719416 4.831975 27 C 12.620196 11.729109 10.728522 4.859945 3.508642 28 C 13.029850 11.914604 11.030857 5.061413 2.592649 29 C 12.182526 10.905700 10.120764 4.213870 3.512525 30 C 10.813801 9.585585 8.770754 2.828775 4.834503 31 C 14.433379 13.265031 12.412369 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595171 14.025316 34 H 4.273050 4.199361 3.669166 5.785439 13.146958 35 H 6.747834 5.627421 6.073649 7.770603 14.310392 36 H 6.292398 4.772208 4.192589 2.556567 9.723060 37 H 9.198243 8.888473 7.676599 3.343990 7.714992 38 H 11.147102 10.566925 9.434967 4.079180 5.631210 39 H 13.417745 12.633805 11.585495 5.824470 3.488062 40 H 12.681072 11.251205 10.572465 4.851358 3.494584 41 H 10.218713 8.839087 8.129430 2.461592 5.654825 42 H 4.204201 2.490410 2.050041 4.793418 11.998968 43 H 3.981911 3.228107 2.077921 4.571238 11.838329 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786002 2.563214 1.569859 0.000000 16 C 4.348233 3.973237 3.589397 2.570623 1.398610 17 C 4.850754 4.975851 4.737649 3.845887 2.404916 18 C 5.262221 5.745077 5.127857 4.377379 2.807529 19 C 5.081483 5.565774 4.436181 3.846979 2.400050 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501601 1.476136 2.431361 22 C 6.845706 5.532492 3.580593 2.571669 3.621122 23 C 8.841165 7.195526 5.650434 4.743409 5.855091 24 C 9.039271 7.619394 5.695108 4.798116 5.768097 25 C 10.400921 9.043793 7.012338 6.164792 7.039779 26 C 11.509339 10.012551 8.131262 7.303395 8.254870 27 C 12.774082 11.334857 9.365822 8.561144 9.447990 28 C 13.040301 11.776565 9.626632 8.842445 9.595786 29 C 12.078882 10.971225 8.707095 7.933533 8.578061 30 C 10.736707 9.601403 7.367146 6.560583 7.248408 31 C 14.413014 13.184202 10.998358 10.236347 10.948527 32 H 1.081507 3.131059 4.451974 5.289730 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178594 34 H 4.476450 3.726459 3.814477 2.793124 2.177824 35 H 6.067663 6.713538 6.204264 5.459753 3.890424 36 H 5.968351 5.267083 2.909331 2.193814 2.672326 37 H 9.666931 7.913514 6.563188 5.689703 6.816547 38 H 11.481255 9.846238 8.173388 7.352785 8.398467 39 H 13.641678 12.119731 10.246277 9.451092 10.383343 40 H 12.469304 11.511982 9.159519 8.424870 8.945166 41 H 10.031204 9.057602 6.731293 5.943822 6.505288 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773776 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432831 1.398728 0.000000 19 C 2.764068 2.371307 1.375024 0.000000 20 C 2.401944 2.745118 2.395920 1.364770 0.000000 21 C 3.550764 4.689416 4.990839 4.258809 2.993475 22 C 4.496934 5.669813 6.089226 5.470141 4.288870 23 C 6.443197 7.632949 8.229571 7.774566 6.664535 24 C 6.548699 7.633820 7.999300 7.380105 6.304288 25 C 7.851828 8.847358 9.090771 8.413269 7.412856 26 C 8.979927 10.010966 10.346732 9.736232 8.728465 27 C 10.203126 11.171061 11.414719 10.762312 9.809452 28 C 10.436169 11.302937 11.375528 10.633697 9.759851 29 C 9.488970 10.292174 10.250901 9.440879 8.607176 30 C 8.163716 9.024842 9.053227 8.259837 7.358775 31 C 11.795126 12.613655 12.624032 11.864172 11.041698 32 H 5.005559 5.248923 5.513553 5.407297 5.112090 33 H 4.298767 5.443528 6.359314 6.229807 5.252066 34 H 1.083405 2.128370 3.398280 3.845810 3.400638 35 H 3.401206 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861633 3.898283 2.685516 37 H 7.298832 8.492492 9.167847 8.784362 7.692207 38 H 9.029320 10.128621 10.602731 10.077424 9.028770 39 H 11.088550 12.080398 12.384008 11.772554 10.809214 40 H 9.900587 10.605970 10.423771 9.553103 8.808429 41 H 7.490952 8.284555 8.200064 7.335840 6.471749 42 H 4.057576 5.019978 5.112656 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537114 2.228034 1.397652 0.000000 25 C 4.811476 3.606976 2.551165 1.471887 0.000000 26 C 6.033157 4.736672 3.022748 2.510185 1.401663 27 C 7.229220 5.992355 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220264 4.269945 2.798287 29 C 6.471815 5.546468 4.968243 3.758878 2.422719 30 C 5.106330 4.161622 3.791411 2.479558 1.402105 31 C 8.800374 7.748970 6.625303 5.700065 4.228426 32 H 6.612669 7.826214 9.879501 10.032857 11.374713 33 H 4.664094 5.294518 6.644900 7.241350 8.686901 34 H 3.877927 4.602578 6.254235 6.589420 7.958687 35 H 6.017407 7.071576 9.156909 8.892220 9.919497 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496397 1.081311 2.233822 2.940844 38 H 6.219144 4.854645 2.718951 2.747661 2.166344 39 H 8.166644 6.883726 5.063788 4.656660 3.406818 40 H 6.950100 6.186252 5.913344 4.627141 3.406991 41 H 4.470022 3.766179 4.061768 2.666666 2.147617 42 H 2.704528 3.907148 6.125390 5.930426 7.121782 43 H 2.774475 3.498900 5.240913 5.406951 6.719438 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514767 13.762901 13.980269 12.975104 11.647446 33 H 9.542508 10.893579 11.451536 10.755943 9.386315 34 H 8.973010 10.252550 10.626302 9.791788 8.445575 35 H 11.171605 12.191734 12.097109 10.955523 9.814578 36 H 6.257552 7.326542 7.312981 6.216661 4.919302 37 H 2.892376 4.226070 5.273715 5.306890 4.315677 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324834 9.473205 9.583809 8.563358 7.278427 43 H 7.728751 8.978010 9.337695 8.526220 7.202073 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870286 4.163016 0.000000 34 H 12.012844 5.207627 3.827112 0.000000 35 H 13.300751 6.174459 7.348736 4.269268 0.000000 36 H 8.629069 6.802468 5.446031 4.514026 5.833238 37 H 6.606346 10.720659 7.257664 7.001225 10.079065 38 H 4.580096 12.516839 9.272394 8.892891 11.458262 39 H 2.671814 14.649729 11.612864 11.070346 13.162618 40 H 2.675402 13.315063 11.383901 10.304192 11.068596 41 H 4.599145 10.896266 8.953779 7.886434 8.947988 42 H 10.905725 4.580045 3.836975 4.518338 6.150422 43 H 10.711537 5.130924 2.772921 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546900 0.000000 38 H 6.615595 2.223474 0.000000 39 H 8.329288 4.671252 2.453896 0.000000 40 H 6.537302 6.331601 4.959601 4.303347 0.000000 41 H 4.105440 4.795776 4.299968 4.959029 2.482000 42 H 2.687251 7.101644 8.496474 10.406109 8.900123 43 H 3.322581 6.073726 7.688732 9.800034 9.057625 41 42 43 41 H 0.000000 42 H 6.537985 0.000000 43 H 6.687948 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156151 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349115864 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000056 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2420 2274. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2462 2236. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000353 -0.000000118 -0.000000126 2 9 -0.000000681 -0.000000082 0.000000460 3 9 -0.000000509 0.000000194 -0.000000009 4 8 -0.000000106 0.000000078 -0.000000127 5 1 -0.000000073 -0.000000017 0.000000050 6 7 -0.000000727 0.000000425 -0.000000458 7 7 -0.000000583 0.000000379 -0.000000382 8 7 -0.000000591 0.000000318 -0.000000410 9 7 0.000000238 -0.000000038 0.000000027 10 7 0.000001116 -0.000000403 0.000000407 11 6 -0.000000780 0.000000458 -0.000000385 12 6 -0.000000194 0.000000410 -0.000000438 13 6 -0.000000373 0.000000296 -0.000000381 14 6 -0.000000209 0.000000279 -0.000000329 15 6 -0.000000638 -0.000000222 -0.000000136 16 6 -0.000000480 0.000000203 0.000000134 17 6 -0.000000601 -0.000000285 0.000000386 18 6 -0.000000837 -0.000000158 0.000000307 19 6 -0.000000900 -0.000000078 0.000000112 20 6 -0.000000724 -0.000000074 0.000000047 21 6 -0.000000054 0.000000060 -0.000000239 22 6 0.000000134 0.000000023 0.000000193 23 6 0.000000608 -0.000000085 0.000000070 24 6 0.000000482 -0.000000121 0.000000128 25 6 0.000000609 -0.000000184 0.000000172 26 6 0.000000902 -0.000000199 0.000000081 27 6 0.000001007 -0.000000355 0.000000161 28 6 0.000000882 -0.000000292 0.000000282 29 6 0.000000673 -0.000000209 0.000000187 30 6 0.000000518 -0.000000232 0.000000157 31 6 0.000001031 -0.000000380 0.000000279 32 1 -0.000000975 0.000000472 -0.000000451 33 1 -0.000000210 0.000000370 -0.000000418 34 1 -0.000000397 0.000000052 0.000000159 35 1 -0.000001041 -0.000000169 0.000000431 36 1 -0.000000211 0.000000130 -0.000000013 37 1 0.000000769 -0.000000146 0.000000039 38 1 0.000000970 -0.000000200 0.000000098 39 1 0.000001195 -0.000000323 0.000000210 40 1 0.000000552 -0.000000271 0.000000281 41 1 0.000000330 -0.000000167 0.000000186 42 1 -0.000000377 0.000000331 -0.000000340 43 1 -0.000000099 0.000000331 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001195 RMS 0.000000436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000053 Search for a local minimum. Step number 128 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -5.82D-10 DEPred=-1.38D-11 R= 4.20D+01 Trust test= 4.20D+01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.31982347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 -0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 -0.00000 0.00000 0.00000 0.00000 2.12041 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10037 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13037 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08221 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13387 D41 1.98403 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00001 -0.00001 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23495 -0.00000 0.00000 -0.00001 -0.00001 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06256 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10156 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97355 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06301 -0.00000 0.00000 -0.00007 -0.00007 -3.06308 D80 0.07798 -0.00000 0.00000 -0.00007 -0.00007 0.07791 D81 0.09108 -0.00000 0.00000 -0.00007 -0.00007 0.09100 D82 -3.05112 -0.00000 0.00000 -0.00007 -0.00007 -3.05120 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00001 0.00001 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.688521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184804 5.343187 7.723525 2 9 0 -0.332777 7.422832 1.451169 3 9 0 2.956451 10.172032 4.812074 4 8 0 2.719898 5.928276 5.038333 5 1 0 1.770032 5.751497 5.008543 6 7 0 5.165567 6.084200 1.616189 7 7 0 4.921300 8.146244 2.518975 8 7 0 4.750163 7.190529 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100703 9.169686 15.948712 11 6 0 5.167457 7.431752 1.436021 12 6 0 4.895176 5.971179 2.902126 13 6 0 4.418462 7.541086 4.817351 14 6 0 2.919769 7.320822 5.137692 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406614 3.225047 17 6 0 0.443660 8.112372 2.303407 18 6 0 0.410583 9.510693 2.296938 19 6 0 1.250620 10.169609 3.163458 20 6 0 2.056176 9.500035 4.038300 21 6 0 2.568446 7.838160 6.474820 22 6 0 2.205177 7.114603 7.599463 23 6 0 1.744227 5.491290 9.353241 24 6 0 1.633765 6.831453 9.734282 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086580 6.428556 12.150745 27 6 0 0.735326 6.902410 13.404879 28 6 0 0.556609 8.278247 13.604547 29 6 0 0.734906 9.169366 12.537027 30 6 0 1.085701 8.685215 11.287150 31 6 0 0.194127 8.770668 14.897385 32 1 0 5.361688 7.901449 0.481392 33 1 0 4.795020 5.055301 3.466192 34 1 0 1.195821 6.324221 3.179037 35 1 0 -0.316392 10.018549 1.665169 36 1 0 2.580950 8.914994 6.606242 37 1 0 1.577286 4.609406 9.956269 38 1 0 1.227719 5.360875 12.019491 39 1 0 0.600361 6.214918 14.232777 40 1 0 0.596809 10.233727 12.693959 41 1 0 1.225649 9.366192 10.455150 42 1 0 4.677845 8.588593 4.957663 43 1 0 5.001612 6.923056 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071462 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776667 4.457586 4.581192 0.966635 0.000000 6 N 6.836197 5.661355 5.639525 4.209119 4.811280 7 N 6.514052 5.410070 3.636310 4.014065 4.675816 8 N 5.307633 5.470451 3.732926 2.864654 3.653742 9 N 2.602368 7.636032 4.766688 4.205559 4.229005 10 N 9.355177 14.604250 11.592049 11.725992 11.613396 11 C 7.265743 5.500262 4.878054 4.607346 5.208519 12 C 5.566541 5.616410 5.005369 3.049108 3.775153 13 C 4.273855 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045319 2.347293 3.638119 2.787518 2.498044 17 C 6.330690 1.343365 4.104842 4.175087 3.827630 18 C 7.068508 2.372146 3.639330 5.067731 4.830368 19 C 6.705315 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088412 1.364112 3.768031 3.882626 21 C 2.816263 5.816069 2.891752 2.394595 2.672376 22 C 1.775872 6.658659 4.204976 2.869093 2.959777 23 C 1.694703 8.395685 6.633327 4.445370 4.352559 24 C 2.561587 8.533873 6.094022 4.903810 4.849483 25 C 3.994698 9.757132 7.091415 6.362677 6.285008 26 C 4.688753 10.839008 8.447848 7.314671 7.206703 27 C 6.067120 12.012613 9.458336 8.653701 8.537779 28 C 6.771413 12.215865 9.308773 9.142331 9.041469 29 C 6.317567 11.273269 8.100340 8.406858 8.332550 30 C 5.007655 10.017595 6.901952 7.022750 6.963901 31 C 8.196017 13.523869 10.550249 10.566911 10.458875 32 H 8.311786 5.796246 5.449359 5.624783 6.165824 33 H 5.002099 5.996650 5.601131 2.745878 3.466135 34 H 4.753197 2.555207 4.535667 2.436507 2.001205 35 H 8.051004 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106646 2.222653 3.376111 3.635649 37 H 2.427481 9.159718 7.701146 5.218340 5.081488 38 H 4.401324 10.880085 8.836436 7.161362 7.042732 39 H 6.755793 12.872424 10.486160 9.439936 9.309639 40 H 7.151526 11.626074 8.227748 9.036206 8.973988 41 H 4.956443 9.342217 5.957295 6.587408 6.559566 42 H 4.939424 6.225820 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901162 2.532558 3.473099 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948120 6.042041 0.000000 10 N 15.578030 14.374484 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536799 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781254 11.376278 15 C 4.503839 3.317473 2.957683 4.649212 12.061619 16 C 4.475280 3.854999 3.560116 5.577735 12.911364 17 C 5.184800 4.482954 4.553414 6.620051 13.697028 18 C 5.900352 4.717796 5.056475 6.861015 13.665600 19 C 5.866124 4.240667 4.605397 6.137523 12.895294 20 C 5.215637 3.514262 3.595242 5.044301 12.108640 21 C 5.781669 4.612976 3.777322 2.381983 9.932369 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480511 7.990605 6.830284 2.306854 7.773970 24 C 8.884562 8.037240 7.014762 1.343506 6.862568 25 C 10.305960 9.343190 8.376691 2.437962 5.390933 26 C 11.301928 10.508403 9.462064 3.719419 4.831975 27 C 12.620210 11.729127 10.728541 4.859947 3.508643 28 C 13.029853 11.914608 11.030861 5.061413 2.592649 29 C 12.182516 10.905689 10.120753 4.213867 3.512525 30 C 10.813790 9.585573 8.770741 2.828772 4.834504 31 C 14.433381 13.265034 12.412373 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452481 33 H 2.149057 3.235289 2.135708 6.595174 14.025319 34 H 4.273054 4.199363 3.669169 5.785431 13.146947 35 H 6.747842 5.627427 6.073654 7.770591 14.310370 36 H 6.292398 4.772208 4.192589 2.556567 9.723058 37 H 9.198245 8.888476 7.676603 3.343991 7.714996 38 H 11.147131 10.566959 9.435004 4.079186 5.631210 39 H 13.417767 12.633831 11.585524 5.824472 3.488062 40 H 12.681053 11.251183 10.572442 4.851354 3.494584 41 H 10.218691 8.839061 8.129401 2.461586 5.654824 42 H 4.204201 2.490411 2.050041 4.793423 11.998972 43 H 3.981911 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332063 3.274374 1.548294 0.000000 15 C 4.194721 3.786006 2.563214 1.569858 0.000000 16 C 4.348235 3.973243 3.589398 2.570623 1.398610 17 C 4.850758 4.975858 4.737650 3.845886 2.404916 18 C 5.262227 5.745084 5.127858 4.377378 2.807529 19 C 5.081487 5.565779 4.436182 3.846979 2.400050 20 C 4.552991 4.669437 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431359 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841168 7.195530 5.650442 4.743410 5.855085 24 C 9.039274 7.619399 5.695115 4.798117 5.768091 25 C 10.400925 9.043798 7.012344 6.164793 7.039773 26 C 11.509356 10.012570 8.131287 7.303399 8.254856 27 C 12.774097 11.334874 9.365844 8.561147 9.447976 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971216 8.707082 7.933530 8.578063 30 C 10.736696 9.601392 7.367131 6.560580 7.248411 31 C 14.413016 13.184205 10.998362 10.236347 10.948521 32 H 1.081507 3.131058 4.451974 5.289728 4.948037 33 H 3.147669 1.080293 2.854217 3.382760 4.178599 34 H 4.476452 3.726466 3.814478 2.793124 2.177823 35 H 6.067671 6.713547 6.204266 5.459752 3.890423 36 H 5.968351 5.267084 2.909331 2.193814 2.672325 37 H 9.666933 7.913518 6.563194 5.689704 6.816541 38 H 11.481285 9.846271 8.173431 7.352794 8.398447 39 H 13.641701 12.119756 10.246309 9.451097 10.383324 40 H 12.469285 11.511963 9.159493 8.424864 8.945174 41 H 10.031181 9.057578 6.731259 5.943816 6.505302 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764068 2.371307 1.375023 0.000000 20 C 2.401943 2.745117 2.395919 1.364770 0.000000 21 C 3.550762 4.689413 4.990835 4.258807 2.993473 22 C 4.496929 5.669806 6.089219 5.470135 4.288866 23 C 6.443186 7.632935 8.229557 7.774556 6.664529 24 C 6.548688 7.633807 7.999287 7.380095 6.304282 25 C 7.851817 8.847343 9.090756 8.413258 7.412849 26 C 8.979898 10.010927 10.346693 9.736206 8.728452 27 C 10.203099 11.171023 11.414681 10.762287 9.809440 28 C 10.436158 11.302922 11.375512 10.633684 9.759844 29 C 9.488977 10.292184 10.250908 9.440881 8.607175 30 C 8.163725 9.024855 9.053237 8.259842 7.358776 31 C 11.795116 12.613640 12.624015 11.864158 11.041691 32 H 5.005561 5.248926 5.513558 5.407302 5.112092 33 H 4.298774 5.443535 6.359321 6.229813 5.252070 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861630 3.898281 2.685515 37 H 7.298821 8.492478 9.167833 8.784352 7.692201 38 H 9.029277 10.128562 10.602675 10.077388 9.028754 39 H 11.088512 12.080345 12.383957 11.772520 10.809197 40 H 9.900607 10.605997 10.423795 9.553116 8.808433 41 H 7.490981 8.284594 8.200100 7.335862 6.471759 42 H 4.057577 5.019979 5.112656 4.179074 2.923886 43 H 4.455582 5.695736 6.169838 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510185 1.401663 27 C 7.229224 5.992357 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879503 10.032860 11.374716 33 H 4.664095 5.294521 6.644906 7.241354 8.686906 34 H 3.877924 4.602572 6.254223 6.589409 7.958676 35 H 6.017403 7.071567 9.156892 8.892203 9.919478 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496397 1.081311 2.233823 2.940846 38 H 6.219153 4.854650 2.718948 2.747663 2.166344 39 H 8.166650 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186248 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704529 3.907153 6.125398 5.930435 7.121790 43 H 2.774475 3.498905 5.240925 5.406961 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514782 13.762915 13.980271 12.975094 11.647436 33 H 9.542527 10.893596 11.451540 10.755934 9.386305 34 H 8.972979 10.252521 10.626291 9.791796 8.445585 35 H 11.171557 12.191687 12.097088 10.955530 9.814589 36 H 6.257558 7.326546 7.312980 6.216654 4.919295 37 H 2.892373 4.226071 5.273719 5.306897 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324865 9.473232 9.583815 8.563342 7.278409 43 H 7.728789 8.978042 9.337702 8.526202 7.202052 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012834 5.207628 3.827120 0.000000 35 H 13.300729 6.174466 7.348744 4.269267 0.000000 36 H 8.629067 6.802468 5.446031 4.514025 5.833235 37 H 6.606350 10.720660 7.257668 7.001213 10.079047 38 H 4.580096 12.516866 9.272429 8.892844 11.458193 39 H 2.671814 14.649751 11.612891 11.070306 13.162553 40 H 2.675402 13.315044 11.383882 10.304212 11.068625 41 H 4.599145 10.896244 8.953755 7.886463 8.948030 42 H 10.905730 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615607 2.223463 0.000000 39 H 8.329296 4.671249 2.453895 0.000000 40 H 6.537291 6.331609 4.959600 4.303347 0.000000 41 H 4.105425 4.795784 4.299968 4.959029 2.482000 42 H 2.687252 7.101652 8.496525 10.406149 8.900090 43 H 3.322580 6.073736 7.688796 9.800082 9.057588 41 42 43 41 H 0.000000 42 H 6.537942 0.000000 43 H 6.687899 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156147 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350364851 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000061 -0.000035 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2134. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2915 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2134. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3039 2933. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 6 cycles NFock= 6 Conv=0.21D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000443 0.000000013 -0.000000120 2 9 -0.000000807 -0.000000198 0.000000315 3 9 -0.000000623 0.000000123 -0.000000094 4 8 -0.000000089 0.000000162 -0.000000083 5 1 -0.000000039 -0.000000012 0.000000008 6 7 -0.000000448 0.000000429 -0.000000465 7 7 -0.000000852 0.000000328 -0.000000368 8 7 -0.000000281 0.000000410 -0.000000370 9 7 0.000000293 -0.000000057 -0.000000025 10 7 0.000001136 -0.000000430 0.000000335 11 6 -0.000000765 0.000000463 -0.000000466 12 6 -0.000000642 0.000000409 -0.000000384 13 6 -0.000000228 0.000000283 -0.000000304 14 6 -0.000000231 0.000000021 -0.000000035 15 6 -0.000000535 0.000000217 -0.000000045 16 6 -0.000000468 -0.000000057 0.000000215 17 6 -0.000000739 -0.000000066 0.000000260 18 6 -0.000000907 -0.000000089 0.000000284 19 6 -0.000000799 -0.000000098 0.000000195 20 6 -0.000000608 -0.000000033 0.000000065 21 6 -0.000000087 0.000000044 0.000000020 22 6 0.000000124 0.000000053 -0.000000112 23 6 0.000000552 -0.000000162 0.000000064 24 6 0.000000491 -0.000000012 0.000000024 25 6 0.000000644 -0.000000150 0.000000140 26 6 0.000000868 -0.000000221 0.000000173 27 6 0.000001029 -0.000000274 0.000000211 28 6 0.000000892 -0.000000296 0.000000234 29 6 0.000000618 -0.000000284 0.000000234 30 6 0.000000520 -0.000000188 0.000000170 31 6 0.000001010 -0.000000354 0.000000353 32 1 -0.000000953 0.000000484 -0.000000471 33 1 -0.000000212 0.000000350 -0.000000445 34 1 -0.000000393 -0.000000040 0.000000080 35 1 -0.000001017 -0.000000189 0.000000400 36 1 -0.000000175 -0.000000019 -0.000000028 37 1 0.000000767 -0.000000190 0.000000076 38 1 0.000001003 -0.000000231 0.000000086 39 1 0.000001217 -0.000000308 0.000000211 40 1 0.000000536 -0.000000288 0.000000282 41 1 0.000000307 -0.000000177 0.000000158 42 1 -0.000000414 0.000000278 -0.000000344 43 1 -0.000000137 0.000000358 -0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001217 RMS 0.000000433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000030 Search for a local minimum. Step number 129 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 6.01D-10 DEPred=-1.69D-11 R=-3.56D+01 Trust test=-3.56D+01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.08672354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00281 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 -0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06308 0.00000 0.00000 0.00002 0.00002 -3.06305 D80 0.07791 0.00000 0.00000 0.00002 0.00002 0.07793 D81 0.09100 0.00000 0.00000 0.00002 0.00002 0.09103 D82 -3.05120 0.00000 0.00000 0.00002 0.00002 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.369219D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184797 5.343186 7.723524 2 9 0 -0.332773 7.422842 1.451163 3 9 0 2.956458 10.172030 4.812076 4 8 0 2.719891 5.928275 5.038333 5 1 0 1.770024 5.751499 5.008541 6 7 0 5.165564 6.084199 1.616189 7 7 0 4.921302 8.146241 2.518979 8 7 0 4.750161 7.190524 3.460049 9 7 0 1.883256 7.714275 8.752760 10 7 0 -0.100701 9.169687 15.948713 11 6 0 5.167459 7.431751 1.436024 12 6 0 4.895169 5.971175 2.902124 13 6 0 4.418460 7.541079 4.817353 14 6 0 2.919766 7.320820 5.137692 15 6 0 2.017159 8.107176 4.122114 16 6 0 1.204390 7.406619 3.225044 17 6 0 0.443665 8.112379 2.303403 18 6 0 0.410592 9.510701 2.296935 19 6 0 1.250630 10.169613 3.163457 20 6 0 2.056181 9.500037 4.038300 21 6 0 2.568444 7.838158 6.474820 22 6 0 2.205173 7.114602 7.599463 23 6 0 1.744222 5.491289 9.353241 24 6 0 1.633763 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086604 6.428558 12.150752 27 6 0 0.735351 6.902412 13.404886 28 6 0 0.556610 8.278248 13.604548 29 6 0 0.734883 9.169364 12.537022 30 6 0 1.085677 8.685213 11.287145 31 6 0 0.194129 8.770669 14.897387 32 1 0 5.361694 7.901450 0.481396 33 1 0 4.795008 5.055296 3.466187 34 1 0 1.195818 6.324226 3.179034 35 1 0 -0.316379 10.018559 1.665164 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577278 4.609405 9.956270 38 1 0 1.227764 5.360880 12.019503 39 1 0 0.600406 6.214923 14.232789 40 1 0 0.596766 10.233723 12.693950 41 1 0 1.225606 9.366188 10.455141 42 1 0 4.677847 8.588585 4.957668 43 1 0 5.001608 6.923046 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071467 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836199 5.661352 5.639522 4.209121 4.811281 7 N 6.514052 5.410069 3.636307 4.014067 4.675817 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636036 4.766688 4.205559 4.229006 10 N 9.355177 14.604256 11.592049 11.725992 11.613397 11 C 7.265744 5.500260 4.878051 4.607348 5.208520 12 C 5.566542 5.616404 5.005367 3.049108 3.775153 13 C 4.273853 5.824038 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045322 2.347293 3.638119 2.787519 2.498044 17 C 6.330694 1.343365 4.104842 4.175088 3.827631 18 C 7.068512 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395692 6.633327 4.445370 4.352562 24 C 2.561587 8.533878 6.094022 4.903810 4.849485 25 C 3.994698 9.757138 7.091415 6.362677 6.285010 26 C 4.688753 10.839024 8.447846 7.314671 7.206709 27 C 6.067121 12.012628 9.458335 8.653702 8.537785 28 C 6.771413 12.215871 9.308773 9.142331 9.041470 29 C 6.317567 11.273265 8.100341 8.406858 8.332548 30 C 5.007654 10.017591 6.901953 7.022750 6.963898 31 C 8.196017 13.523875 10.550249 10.566912 10.458877 32 H 8.311787 5.796245 5.449356 5.624785 6.165826 33 H 5.002100 5.996644 5.601130 2.745878 3.466133 34 H 4.753200 2.555207 4.535667 2.436507 2.001206 35 H 8.051008 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159725 7.701147 5.218341 5.081491 38 H 4.401324 10.880109 8.836433 7.161362 7.042742 39 H 6.755793 12.872445 10.486158 9.439937 9.309647 40 H 7.151526 11.626063 8.227751 9.036206 8.973983 41 H 4.956442 9.342203 5.957299 6.587407 6.559559 42 H 4.939421 6.225821 2.343432 3.304141 4.062891 43 H 3.918031 6.718728 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042040 0.000000 10 N 15.578030 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061621 16 C 4.475278 3.854998 3.560115 5.577738 12.911368 17 C 5.184796 4.482952 4.553411 6.620054 13.697033 18 C 5.900347 4.717792 5.056472 6.861018 13.665605 19 C 5.866119 4.240663 4.605394 6.137525 12.895298 20 C 5.215633 3.514259 3.595240 5.044302 12.108642 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480513 7.990604 6.830284 2.306854 7.773969 24 C 8.884563 8.037238 7.014761 1.343506 6.862568 25 C 10.305960 9.343187 8.376690 2.437962 5.390933 26 C 11.301925 10.508397 9.462059 3.719418 4.831976 27 C 12.620208 11.729121 10.728536 4.859947 3.508643 28 C 13.029853 11.914605 11.030860 5.061413 2.592649 29 C 12.182520 10.905690 10.120756 4.213868 3.512525 30 C 10.813794 9.585575 8.770744 2.828773 4.834504 31 C 14.433382 13.265031 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025321 34 H 4.273052 4.199362 3.669168 5.785433 13.146951 35 H 6.747836 5.627423 6.073650 7.770595 14.310377 36 H 6.292397 4.772206 4.192588 2.556567 9.723058 37 H 9.198248 8.888476 7.676603 3.343991 7.714996 38 H 11.147125 10.566949 9.434994 4.079184 5.631210 39 H 13.417762 12.633823 11.585516 5.824472 3.488062 40 H 12.681059 11.251188 10.572448 4.851355 3.494584 41 H 10.218698 8.839067 8.129409 2.461588 5.654825 42 H 4.204201 2.490410 2.050041 4.793421 11.998969 43 H 3.981910 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348235 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565774 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621120 23 C 8.841169 7.195531 5.650440 4.743410 5.855087 24 C 9.039274 7.619399 5.695113 4.798117 5.768093 25 C 10.400924 9.043798 7.012342 6.164793 7.039774 26 C 11.509351 10.012566 8.131280 7.303398 8.254860 27 C 12.774093 11.334871 9.365837 8.561146 9.447981 28 C 13.040302 11.776569 9.626636 8.842445 9.595782 29 C 12.078874 10.971219 8.707086 7.933531 8.578062 30 C 10.736698 9.601396 7.367136 6.560580 7.248410 31 C 14.413015 13.184205 10.998361 10.236347 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178595 34 H 4.476452 3.726462 3.814478 2.793124 2.177823 35 H 6.067665 6.713540 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672326 37 H 9.666934 7.913519 6.563192 5.689704 6.816543 38 H 11.481277 9.846264 8.173418 7.352792 8.398454 39 H 13.641695 12.119751 10.246300 9.451096 10.383330 40 H 12.469289 11.511969 9.159501 8.424865 8.945171 41 H 10.031187 9.057586 6.731269 5.943817 6.505297 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089222 5.470137 4.288867 23 C 6.443190 7.632940 8.229562 7.774559 6.664531 24 C 6.548692 7.633811 7.999291 7.380099 6.304284 25 C 7.851820 8.847348 9.090761 8.413262 7.412851 26 C 8.979907 10.010939 10.346705 9.736214 8.728456 27 C 10.203107 11.171035 11.414693 10.762295 9.809444 28 C 10.436161 11.302927 11.375517 10.633688 9.759846 29 C 9.488975 10.292181 10.250905 9.440880 8.607175 30 C 8.163722 9.024851 9.053234 8.259840 7.358775 31 C 11.795119 12.613645 12.624020 11.864162 11.041693 32 H 5.005561 5.248924 5.513554 5.407297 5.112089 33 H 4.298769 5.443530 6.359315 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685516 37 H 7.298825 8.492483 9.167838 8.784356 7.692203 38 H 9.029291 10.128581 10.602693 10.077400 9.028759 39 H 11.088524 12.080362 12.383973 11.772530 10.809202 40 H 9.900600 10.605989 10.423787 9.553111 8.808431 41 H 7.490971 8.284581 8.200088 7.335855 6.471755 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161621 3.791413 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644907 7.241355 8.686907 34 H 3.877925 4.602574 6.254228 6.589413 7.958680 35 H 6.017404 7.071570 9.156898 8.892209 9.919484 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219150 4.854649 2.718949 2.747663 2.166344 39 H 8.166648 6.883728 5.063788 4.656661 3.406818 40 H 6.950095 6.186249 5.913346 4.627141 3.406991 41 H 4.470015 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125395 5.930431 7.121786 43 H 2.774476 3.498904 5.240922 5.406958 6.719445 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514778 13.762911 13.980269 12.975095 11.647438 33 H 9.542524 10.893594 11.451542 10.755939 9.386310 34 H 8.972990 10.252531 10.626295 9.791794 8.445582 35 H 11.171573 12.191702 12.097095 10.955528 9.814586 36 H 6.257556 7.326545 7.312980 6.216656 4.919297 37 H 2.892375 4.226071 5.273718 5.306895 4.315682 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324854 9.473222 9.583812 8.563345 7.278413 43 H 7.728778 8.978033 9.337701 8.526208 7.202059 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012837 5.207629 3.827115 0.000000 35 H 13.300736 6.174461 7.348738 4.269267 0.000000 36 H 8.629067 6.802466 5.446031 4.514025 5.833237 37 H 6.606349 10.720661 7.257670 7.001218 10.079054 38 H 4.580096 12.516859 9.272422 8.892859 11.458215 39 H 2.671814 14.649745 11.612886 11.070319 13.162574 40 H 2.675402 13.315048 11.383889 10.304206 11.068616 41 H 4.599145 10.896249 8.953764 7.886454 8.948017 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711543 5.130924 2.772921 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615603 2.223467 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537294 6.331607 4.959601 4.303347 0.000000 41 H 4.105429 4.795782 4.299968 4.959029 2.482000 42 H 2.687250 7.101649 8.496509 10.406136 8.900098 43 H 3.322580 6.073734 7.688777 9.800069 9.057600 41 42 43 41 H 0.000000 42 H 6.537953 0.000000 43 H 6.687915 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350329139 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000018 0.000010 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3053. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 972 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3053. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1717 221. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000349 -0.000000018 -0.000000059 2 9 -0.000000789 -0.000000204 0.000000344 3 9 -0.000000627 0.000000089 -0.000000098 4 8 -0.000000095 0.000000060 -0.000000133 5 1 -0.000000079 -0.000000015 0.000000026 6 7 -0.000000671 0.000000397 -0.000000492 7 7 -0.000000620 0.000000388 -0.000000365 8 7 -0.000000538 0.000000349 -0.000000440 9 7 0.000000237 -0.000000107 0.000000044 10 7 0.000001131 -0.000000423 0.000000354 11 6 -0.000000782 0.000000473 -0.000000415 12 6 -0.000000273 0.000000389 -0.000000387 13 6 -0.000000319 0.000000320 -0.000000339 14 6 -0.000000235 0.000000167 -0.000000081 15 6 -0.000000400 0.000000053 0.000000068 16 6 -0.000000509 -0.000000084 0.000000137 17 6 -0.000000746 -0.000000108 0.000000233 18 6 -0.000000864 -0.000000070 0.000000284 19 6 -0.000000813 -0.000000041 0.000000217 20 6 -0.000000617 0.000000098 0.000000077 21 6 -0.000000100 0.000000051 -0.000000055 22 6 0.000000177 0.000000017 0.000000004 23 6 0.000000599 -0.000000073 0.000000036 24 6 0.000000505 -0.000000106 0.000000077 25 6 0.000000626 -0.000000187 0.000000113 26 6 0.000000897 -0.000000221 0.000000127 27 6 0.000001007 -0.000000287 0.000000186 28 6 0.000000896 -0.000000302 0.000000224 29 6 0.000000653 -0.000000261 0.000000232 30 6 0.000000503 -0.000000198 0.000000184 31 6 0.000001019 -0.000000366 0.000000319 32 1 -0.000000971 0.000000473 -0.000000459 33 1 -0.000000211 0.000000363 -0.000000430 34 1 -0.000000404 -0.000000069 0.000000123 35 1 -0.000001046 -0.000000181 0.000000399 36 1 -0.000000200 0.000000049 -0.000000042 37 1 0.000000777 -0.000000108 0.000000020 38 1 0.000000985 -0.000000199 0.000000093 39 1 0.000001212 -0.000000317 0.000000199 40 1 0.000000541 -0.000000282 0.000000276 41 1 0.000000317 -0.000000172 0.000000176 42 1 -0.000000388 0.000000319 -0.000000350 43 1 -0.000000135 0.000000344 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001212 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000015 Search for a local minimum. Step number 130 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -2.50D-11 DEPred=-2.37D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.20016091D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 -0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 -0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 -0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00002 -0.00002 -3.06307 D80 0.07793 -0.00000 0.00000 -0.00002 -0.00002 0.07792 D81 0.09103 -0.00000 0.00000 -0.00002 -0.00002 0.09101 D82 -3.05117 -0.00000 0.00000 -0.00002 -0.00002 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.047289D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184802 5.343186 7.723525 2 9 0 -0.332776 7.422834 1.451168 3 9 0 2.956453 10.172031 4.812075 4 8 0 2.719896 5.928275 5.038333 5 1 0 1.770030 5.751497 5.008542 6 7 0 5.165565 6.084202 1.616188 7 7 0 4.921300 8.146244 2.518976 8 7 0 4.750162 7.190528 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100703 9.169687 15.948712 11 6 0 5.167457 7.431753 1.436022 12 6 0 4.895173 5.971179 2.902124 13 6 0 4.418461 7.541084 4.817351 14 6 0 2.919769 7.320821 5.137692 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406615 3.225047 17 6 0 0.443662 8.112373 2.303406 18 6 0 0.410586 9.510695 2.296938 19 6 0 1.250623 10.169610 3.163458 20 6 0 2.056178 9.500035 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744226 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086586 6.428556 12.150747 27 6 0 0.735332 6.902411 13.404881 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734900 9.169366 12.537026 30 6 0 1.085695 8.685215 11.287149 31 6 0 0.194127 8.770669 14.897385 32 1 0 5.361689 7.901452 0.481393 33 1 0 4.795016 5.055300 3.466189 34 1 0 1.195820 6.324222 3.179037 35 1 0 -0.316388 10.018551 1.665167 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577284 4.609405 9.956270 38 1 0 1.227730 5.360877 12.019494 39 1 0 0.600372 6.214920 14.232780 40 1 0 0.596798 10.233726 12.693956 41 1 0 1.225638 9.366191 10.455148 42 1 0 4.677846 8.588591 4.957665 43 1 0 5.001611 6.923052 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811281 7 N 6.514053 5.410070 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229006 10 N 9.355177 14.604251 11.592048 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616407 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787518 2.498044 17 C 6.330691 1.343365 4.104842 4.175087 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830369 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395687 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094022 4.903810 4.849484 25 C 3.994698 9.757134 7.091415 6.362677 6.285009 26 C 4.688753 10.839012 8.447847 7.314671 7.206705 27 C 6.067121 12.012617 9.458336 8.653702 8.537781 28 C 6.771413 12.215866 9.308773 9.142331 9.041469 29 C 6.317567 11.273267 8.100340 8.406858 8.332550 30 C 5.007655 10.017594 6.901952 7.022750 6.963901 31 C 8.196018 13.523870 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165825 33 H 5.002100 5.996647 5.601130 2.745878 3.466134 34 H 4.753198 2.555208 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159720 7.701147 5.218341 5.081489 38 H 4.401324 10.880091 8.836435 7.161362 7.042735 39 H 6.755793 12.872429 10.486159 9.439936 9.309641 40 H 7.151526 11.626071 8.227748 9.036206 8.973987 41 H 4.956443 9.342213 5.957296 6.587408 6.559564 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577736 12.911365 17 C 5.184798 4.482953 4.553413 6.620052 13.697029 18 C 5.900349 4.717794 5.056474 6.861016 13.665601 19 C 5.866121 4.240664 4.605395 6.137523 12.895295 20 C 5.215634 3.514260 3.595240 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343189 8.376691 2.437962 5.390933 26 C 11.301929 10.508401 9.462063 3.719419 4.831976 27 C 12.620211 11.729125 10.728540 4.859947 3.508643 28 C 13.029854 11.914607 11.030861 5.061413 2.592649 29 C 12.182517 10.905688 10.120754 4.213867 3.512525 30 C 10.813792 9.585572 8.770742 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785431 13.146948 35 H 6.747838 5.627424 6.073652 7.770592 14.310371 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147131 10.566957 9.435002 4.079185 5.631210 39 H 13.417767 12.633829 11.585522 5.824472 3.488062 40 H 12.681055 11.251183 10.572443 4.851354 3.494584 41 H 10.218693 8.839061 8.129403 2.461587 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998971 43 H 3.981911 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589398 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195532 5.650441 4.743410 5.855085 24 C 9.039274 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509355 10.012570 8.131285 7.303399 8.254857 27 C 12.774096 11.334874 9.365842 8.561147 9.447977 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971217 8.707083 7.933530 8.578063 30 C 10.736696 9.601393 7.367132 6.560580 7.248411 31 C 14.413016 13.184206 10.998362 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476453 3.726464 3.814478 2.793124 2.177823 35 H 6.067667 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913520 6.563194 5.689704 6.816542 38 H 11.481283 9.846271 8.173428 7.352793 8.398449 39 H 13.641700 12.119756 10.246307 9.451097 10.383326 40 H 12.469285 11.511964 9.159495 8.424864 8.945172 41 H 10.031182 9.057580 6.731261 5.943816 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993473 22 C 4.496929 5.669806 6.089220 5.470136 4.288867 23 C 6.443187 7.632936 8.229559 7.774557 6.664529 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851817 8.847345 9.090757 8.413259 7.412850 26 C 8.979900 10.010930 10.346696 9.736208 8.728453 27 C 10.203101 11.171026 11.414684 10.762288 9.809440 28 C 10.436158 11.302923 11.375513 10.633685 9.759844 29 C 9.488976 10.292183 10.250907 9.440881 8.607174 30 C 8.163724 9.024854 9.053236 8.259841 7.358775 31 C 11.795116 12.613641 12.624016 11.864159 11.041691 32 H 5.005561 5.248925 5.513555 5.407298 5.112090 33 H 4.298771 5.443533 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298822 8.492479 9.167835 8.784354 7.692202 38 H 9.029280 10.128567 10.602680 10.077391 9.028755 39 H 11.088515 12.080350 12.383961 11.772522 10.809198 40 H 9.900605 10.605995 10.423792 9.553114 8.808432 41 H 7.490978 8.284590 8.200097 7.335860 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736675 3.022747 2.510185 1.401663 27 C 7.229223 5.992357 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644907 7.241356 8.686907 34 H 3.877924 4.602573 6.254225 6.589410 7.958677 35 H 6.017403 7.071568 9.156894 8.892205 9.919479 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240924 5.406961 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762914 13.980270 12.975094 11.647435 33 H 9.542528 10.893597 11.451542 10.755936 9.386307 34 H 8.972982 10.252524 10.626292 9.791795 8.445584 35 H 11.171562 12.191691 12.097090 10.955530 9.814589 36 H 6.257557 7.326546 7.312980 6.216654 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324862 9.473229 9.583814 8.563342 7.278409 43 H 7.728787 8.978041 9.337703 8.526204 7.202054 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012834 5.207629 3.827118 0.000000 35 H 13.300731 6.174463 7.348741 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001214 10.079049 38 H 4.580096 12.516865 9.272429 8.892848 11.458199 39 H 2.671814 14.649749 11.612891 11.070309 13.162559 40 H 2.675402 13.315044 11.383885 10.304210 11.068622 41 H 4.599145 10.896245 8.953758 7.886460 8.948026 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537291 6.331608 4.959601 4.303347 0.000000 41 H 4.105426 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496521 10.406145 8.900091 43 H 3.322580 6.073736 7.688792 9.800080 9.057592 41 42 43 41 H 0.000000 42 H 6.537944 0.000000 43 H 6.687904 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350603151 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000014 -0.000008 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2125. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2083 652. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2125. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2520 1731. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000400 -0.000000002 -0.000000102 2 9 -0.000000791 -0.000000198 0.000000336 3 9 -0.000000624 0.000000101 -0.000000086 4 8 -0.000000085 0.000000116 -0.000000100 5 1 -0.000000061 -0.000000019 0.000000016 6 7 -0.000000550 0.000000401 -0.000000455 7 7 -0.000000748 0.000000354 -0.000000393 8 7 -0.000000388 0.000000372 -0.000000410 9 7 0.000000293 -0.000000045 -0.000000051 10 7 0.000001133 -0.000000425 0.000000346 11 6 -0.000000774 0.000000503 -0.000000429 12 6 -0.000000480 0.000000384 -0.000000401 13 6 -0.000000292 0.000000298 -0.000000306 14 6 -0.000000248 0.000000180 -0.000000039 15 6 -0.000000494 0.000000109 0.000000002 16 6 -0.000000460 -0.000000063 0.000000209 17 6 -0.000000730 -0.000000033 0.000000241 18 6 -0.000000864 -0.000000036 0.000000340 19 6 -0.000000839 -0.000000168 0.000000160 20 6 -0.000000630 0.000000038 0.000000024 21 6 -0.000000091 0.000000027 -0.000000041 22 6 0.000000154 0.000000056 -0.000000071 23 6 0.000000577 -0.000000171 0.000000043 24 6 0.000000480 -0.000000046 0.000000076 25 6 0.000000633 -0.000000155 0.000000146 26 6 0.000000883 -0.000000238 0.000000155 27 6 0.000001024 -0.000000285 0.000000216 28 6 0.000000893 -0.000000293 0.000000234 29 6 0.000000624 -0.000000263 0.000000229 30 6 0.000000513 -0.000000181 0.000000170 31 6 0.000001011 -0.000000358 0.000000348 32 1 -0.000000957 0.000000476 -0.000000465 33 1 -0.000000214 0.000000358 -0.000000436 34 1 -0.000000401 -0.000000035 0.000000098 35 1 -0.000001015 -0.000000203 0.000000405 36 1 -0.000000184 -0.000000004 -0.000000040 37 1 0.000000766 -0.000000179 0.000000070 38 1 0.000001013 -0.000000220 0.000000093 39 1 0.000001231 -0.000000315 0.000000215 40 1 0.000000522 -0.000000287 0.000000274 41 1 0.000000296 -0.000000177 0.000000156 42 1 -0.000000402 0.000000282 -0.000000348 43 1 -0.000000123 0.000000343 -0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001231 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000029 Search for a local minimum. Step number 131 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 4.87D-11 DEPred=-1.05D-12 R=-4.65D+01 Trust test=-4.65D+01 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.48777140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10037 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00001 -0.00001 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08221 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98403 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00001 0.00001 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00001 0.00001 2.23495 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10561 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06256 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10156 D65 0.09642 0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00006 0.00006 -3.06301 D80 0.07792 0.00000 0.00000 0.00006 0.00006 0.07797 D81 0.09101 0.00000 0.00000 0.00006 0.00006 0.09107 D82 -3.05119 0.00000 0.00000 0.00006 0.00006 -3.05113 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00001 -0.00001 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00068 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.094853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184785 5.343186 7.723522 2 9 0 -0.332767 7.422864 1.451153 3 9 0 2.956469 10.172030 4.812079 4 8 0 2.719877 5.928275 5.038331 5 1 0 1.770010 5.751505 5.008538 6 7 0 5.165559 6.084187 1.616192 7 7 0 4.921308 8.146230 2.518983 8 7 0 4.750158 7.190514 3.460052 9 7 0 1.883253 7.714276 8.752760 10 7 0 -0.100698 9.169683 15.948716 11 6 0 5.167463 7.431740 1.436028 12 6 0 4.895160 5.971164 2.902127 13 6 0 4.418456 7.541070 4.817356 14 6 0 2.919761 7.320819 5.137692 15 6 0 2.017161 8.107182 4.122112 16 6 0 1.204390 7.406630 3.225039 17 6 0 0.443672 8.112396 2.303397 18 6 0 0.410608 9.510718 2.296929 19 6 0 1.250647 10.169624 3.163455 20 6 0 2.056192 9.500042 4.038300 21 6 0 2.568440 7.838158 6.474820 22 6 0 2.205166 7.114602 7.599462 23 6 0 1.744213 5.491290 9.353240 24 6 0 1.633760 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076050 26 6 0 1.086653 6.428562 12.150764 27 6 0 0.735401 6.902415 13.404899 28 6 0 0.556611 8.278246 13.604550 29 6 0 0.734836 9.169358 12.537013 30 6 0 1.085631 8.685209 11.287135 31 6 0 0.194131 8.770666 14.897389 32 1 0 5.361703 7.901438 0.481402 33 1 0 4.794993 5.055285 3.466189 34 1 0 1.195812 6.324237 3.179028 35 1 0 -0.316358 10.018581 1.665156 36 1 0 2.580951 8.914991 6.606244 37 1 0 1.577264 4.609406 9.956268 38 1 0 1.227854 5.360888 12.019523 39 1 0 0.600495 6.214929 14.232810 40 1 0 0.596683 10.233714 12.693932 41 1 0 1.225523 9.366180 10.455122 42 1 0 4.677850 8.588574 4.957672 43 1 0 5.001599 6.923032 5.505288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071473 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776671 4.457588 4.581192 0.966635 0.000000 6 N 6.836196 5.661350 5.639523 4.209121 4.811283 7 N 6.514050 5.410067 3.636309 4.014067 4.675818 8 N 5.307630 5.470447 3.732925 2.864655 3.653743 9 N 2.602368 7.636041 4.766688 4.205559 4.229007 10 N 9.355177 14.604265 11.592051 11.725992 11.613397 11 C 7.265742 5.500258 4.878053 4.607349 5.208522 12 C 5.566538 5.616403 5.005368 3.049108 3.775153 13 C 4.273849 5.824038 3.009881 2.352681 3.202087 14 C 3.337325 4.917308 2.869978 1.410321 1.949707 15 C 4.542898 3.622771 2.371065 2.465948 2.529041 16 C 5.045327 2.347294 3.638119 2.787519 2.498046 17 C 6.330700 1.343365 4.104842 4.175088 3.827632 18 C 7.068517 2.372146 3.639330 5.067731 4.830370 19 C 6.705321 3.603313 2.372298 4.864446 4.815999 20 C 5.556695 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816072 2.891752 2.394595 2.672376 22 C 1.775872 6.658666 4.204976 2.869093 2.959778 23 C 1.694703 8.395701 6.633327 4.445370 4.352564 24 C 2.561587 8.533887 6.094022 4.903809 4.849486 25 C 3.994698 9.757148 7.091416 6.362677 6.285011 26 C 4.688753 10.839052 8.447844 7.314671 7.206718 27 C 6.067120 12.012655 9.458334 8.653702 8.537792 28 C 6.771412 12.215880 9.308775 9.142330 9.041471 29 C 6.317566 11.273256 8.100346 8.406857 8.332542 30 C 5.007654 10.017580 6.901958 7.022749 6.963891 31 C 8.196017 13.523884 10.550252 10.566911 10.458877 32 H 8.311785 5.796244 5.449358 5.624786 6.165828 33 H 5.002095 5.996642 5.601130 2.745878 3.466134 34 H 4.753205 2.555208 4.535667 2.436507 2.001208 35 H 8.051015 2.604575 4.542914 6.109635 5.808534 36 H 3.763383 6.106648 2.222653 3.376111 3.635648 37 H 2.427482 9.159734 7.701147 5.218342 5.081493 38 H 4.401324 10.880152 8.836427 7.161362 7.042757 39 H 6.755793 12.872483 10.486155 9.439937 9.309658 40 H 7.151525 11.626041 8.227759 9.036205 8.973973 41 H 4.956441 9.342173 5.957307 6.587406 6.559545 42 H 4.939417 6.225820 2.343433 3.304141 4.062891 43 H 3.918025 6.718728 3.901164 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022551 6.948117 6.042038 0.000000 10 N 15.578029 14.374481 13.543066 7.605002 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536797 12 C 1.318908 2.208709 1.348748 6.807344 14.331874 13 C 3.595569 2.429320 1.440551 4.684513 12.123627 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957681 4.649216 12.061625 16 C 4.475277 3.854997 3.560114 5.577741 12.911373 17 C 5.184795 4.482951 4.553410 6.620059 13.697041 18 C 5.900345 4.717791 5.056471 6.861023 13.665614 19 C 5.866119 4.240662 4.605393 6.137529 12.895306 20 C 5.215634 3.514259 3.595240 5.044305 12.108647 21 C 5.781670 4.612975 3.777322 2.381982 9.932369 22 C 6.754643 5.852602 4.859780 1.339154 8.902270 23 C 8.480510 7.990601 6.830280 2.306854 7.773968 24 C 8.884560 8.037236 7.014758 1.343506 6.862568 25 C 10.305957 9.343185 8.376687 2.437963 5.390933 26 C 11.301915 10.508385 9.462046 3.719417 4.831976 27 C 12.620198 11.729111 10.728525 4.859946 3.508643 28 C 13.029851 11.914605 11.030858 5.061414 2.592649 29 C 12.182525 10.905698 10.120763 4.213869 3.512525 30 C 10.813800 9.585583 8.770752 2.828775 4.834504 31 C 14.433380 13.265031 12.412370 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595172 14.025318 34 H 4.273051 4.199361 3.669167 5.785437 13.146956 35 H 6.747834 5.627421 6.073649 7.770602 14.310389 36 H 6.292398 4.772207 4.192589 2.556566 9.723060 37 H 9.198245 8.888473 7.676600 3.343991 7.714993 38 H 11.147106 10.566929 9.434971 4.079181 5.631211 39 H 13.417748 12.633808 11.585499 5.824471 3.488062 40 H 12.681070 11.251203 10.572463 4.851357 3.494584 41 H 10.218711 8.839084 8.129427 2.461592 5.654825 42 H 4.204201 2.490410 2.050041 4.793418 11.998968 43 H 3.981910 3.228107 2.077921 4.571239 11.838331 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973238 3.589397 2.570623 1.398610 17 C 4.850755 4.975851 4.737649 3.845886 2.404916 18 C 5.262221 5.745077 5.127857 4.377378 2.807529 19 C 5.081482 5.565773 4.436181 3.846978 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501601 1.476136 2.431361 22 C 6.845706 5.532493 3.580593 2.571669 3.621122 23 C 8.841166 7.195527 5.650435 4.743410 5.855091 24 C 9.039271 7.619395 5.695109 4.798117 5.768096 25 C 10.400922 9.043794 7.012339 6.164793 7.039778 26 C 11.509341 10.012554 8.131265 7.303395 8.254869 27 C 12.774084 11.334860 9.365825 8.561144 9.447989 28 C 13.040301 11.776566 9.626633 8.842445 9.595785 29 C 12.078881 10.971225 8.707094 7.933533 8.578061 30 C 10.736706 9.601402 7.367145 6.560583 7.248408 31 C 14.413014 13.184203 10.998359 10.236347 10.948527 32 H 1.081507 3.131059 4.451974 5.289730 4.948037 33 H 3.147669 1.080293 2.854217 3.382759 4.178595 34 H 4.476451 3.726461 3.814477 2.793124 2.177823 35 H 6.067663 6.713539 6.204264 5.459752 3.890423 36 H 5.968351 5.267083 2.909331 2.193814 2.672326 37 H 9.666932 7.913516 6.563189 5.689704 6.816547 38 H 11.481258 9.846242 8.173393 7.352787 8.398466 39 H 13.641681 12.119734 10.246281 9.451093 10.383341 40 H 12.469302 11.511981 9.159517 8.424869 8.945166 41 H 10.031202 9.057600 6.731290 5.943821 6.505289 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550764 4.689416 4.990838 4.258809 2.993474 22 C 4.496933 5.669812 6.089226 5.470140 4.288869 23 C 6.443196 7.632948 8.229570 7.774565 6.664534 24 C 6.548697 7.633819 7.999299 7.380104 6.304287 25 C 7.851826 8.847356 9.090770 8.413268 7.412855 26 C 8.979924 10.010962 10.346728 9.736230 8.728464 27 C 10.203123 11.171057 11.414715 10.762310 9.809451 28 C 10.436167 11.302935 11.375526 10.633695 9.759851 29 C 9.488970 10.292174 10.250901 9.440879 8.607175 30 C 8.163716 9.024843 9.053227 8.259837 7.358774 31 C 11.795125 12.613653 12.624030 11.864170 11.041697 32 H 5.005560 5.248923 5.513553 5.407297 5.112090 33 H 4.298768 5.443528 6.359314 6.229807 5.252067 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861633 3.898283 2.685516 37 H 7.298831 8.492491 9.167846 8.784362 7.692206 38 H 9.029316 10.128615 10.602726 10.077421 9.028769 39 H 11.088546 12.080392 12.384003 11.772550 10.809212 40 H 9.900588 10.605972 10.423772 9.553103 8.808429 41 H 7.490953 8.284558 8.200067 7.335842 6.471750 42 H 4.057577 5.019979 5.112656 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433795 0.000000 24 C 3.537114 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033158 4.736673 3.022748 2.510185 1.401663 27 C 7.229221 5.992356 4.407371 3.779617 2.422798 28 C 7.421199 6.335052 5.220265 4.269945 2.798287 29 C 6.471815 5.546468 4.968244 3.758878 2.422719 30 C 5.106329 4.161622 3.791412 2.479558 1.402105 31 C 8.800374 7.748971 6.625304 5.700065 4.228426 32 H 6.612668 7.826214 9.879502 10.032858 11.374714 33 H 4.664094 5.294519 6.644902 7.241351 8.686903 34 H 3.877926 4.602577 6.254234 6.589418 7.958685 35 H 6.017406 7.071575 9.156908 8.892219 9.919495 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940844 38 H 6.219145 4.854646 2.718951 2.747662 2.166344 39 H 8.166645 6.883726 5.063788 4.656661 3.406818 40 H 6.950099 6.186251 5.913344 4.627141 3.406991 41 H 4.470021 3.766179 4.061769 2.666666 2.147617 42 H 2.704528 3.907149 6.125390 5.930427 7.121783 43 H 2.774475 3.498900 5.240915 5.406952 6.719439 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427398 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514769 13.762903 13.980269 12.975102 11.647445 33 H 9.542511 10.893582 11.451538 10.755943 9.386315 34 H 8.973007 10.252546 10.626300 9.791788 8.445575 35 H 11.171601 12.191729 12.097107 10.955523 9.814578 36 H 6.257552 7.326542 7.312981 6.216660 4.919301 37 H 2.892376 4.226071 5.273716 5.306891 4.315678 38 H 1.084938 2.130278 3.387308 3.874960 3.407012 39 H 2.148699 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324837 9.473208 9.583810 8.563356 7.278425 43 H 7.728755 8.978014 9.337697 8.526219 7.202072 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870288 4.163016 0.000000 34 H 12.012842 5.207628 3.827114 0.000000 35 H 13.300748 6.174459 7.348737 4.269267 0.000000 36 H 8.629069 6.802467 5.446031 4.514025 5.833238 37 H 6.606347 10.720660 7.257666 7.001224 10.079063 38 H 4.580097 12.516842 9.272399 8.892886 11.458255 39 H 2.671814 14.649732 11.612869 11.070341 13.162611 40 H 2.675402 13.315061 11.383900 10.304192 11.068597 41 H 4.599146 10.896264 8.953777 7.886435 8.947991 42 H 10.905726 4.580045 3.836975 4.518338 6.150422 43 H 10.711539 5.130924 2.772920 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615596 2.223473 0.000000 39 H 8.329289 4.671252 2.453896 0.000000 40 H 6.537301 6.331602 4.959601 4.303347 0.000000 41 H 4.105438 4.795777 4.299968 4.959029 2.482000 42 H 2.687251 7.101645 8.496479 10.406113 8.900120 43 H 3.322581 6.073727 7.688739 9.800040 9.057622 41 42 43 41 H 0.000000 42 H 6.537980 0.000000 43 H 6.687944 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156151 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349371450 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2629 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2462 2236. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000329 -0.000000044 -0.000000021 2 9 -0.000000743 -0.000000155 0.000000388 3 9 -0.000000556 0.000000161 -0.000000030 4 8 -0.000000108 0.000000036 -0.000000124 5 1 -0.000000047 0.000000011 0.000000040 6 7 -0.000000687 0.000000465 -0.000000508 7 7 -0.000000601 0.000000386 -0.000000357 8 7 -0.000000592 0.000000348 -0.000000379 9 7 0.000000211 -0.000000085 0.000000118 10 7 0.000001128 -0.000000420 0.000000367 11 6 -0.000000775 0.000000398 -0.000000449 12 6 -0.000000235 0.000000409 -0.000000416 13 6 -0.000000311 0.000000273 -0.000000358 14 6 -0.000000213 0.000000136 -0.000000226 15 6 -0.000000470 -0.000000104 0.000000028 16 6 -0.000000563 0.000000024 0.000000042 17 6 -0.000000671 -0.000000221 0.000000323 18 6 -0.000000903 -0.000000179 0.000000246 19 6 -0.000000817 0.000000074 0.000000211 20 6 -0.000000644 0.000000056 0.000000050 21 6 -0.000000081 0.000000072 -0.000000111 22 6 0.000000159 -0.000000072 0.000000111 23 6 0.000000615 -0.000000030 -0.000000004 24 6 0.000000498 -0.000000148 0.000000077 25 6 0.000000629 -0.000000186 0.000000108 26 6 0.000000900 -0.000000210 0.000000120 27 6 0.000001002 -0.000000261 0.000000187 28 6 0.000000897 -0.000000335 0.000000239 29 6 0.000000650 -0.000000265 0.000000251 30 6 0.000000504 -0.000000225 0.000000176 31 6 0.000001033 -0.000000380 0.000000268 32 1 -0.000000979 0.000000472 -0.000000443 33 1 -0.000000215 0.000000361 -0.000000414 34 1 -0.000000404 -0.000000017 0.000000146 35 1 -0.000001060 -0.000000163 0.000000400 36 1 -0.000000209 0.000000128 -0.000000029 37 1 0.000000786 -0.000000077 -0.000000006 38 1 0.000000969 -0.000000183 0.000000094 39 1 0.000001199 -0.000000307 0.000000182 40 1 0.000000556 -0.000000279 0.000000277 41 1 0.000000333 -0.000000167 0.000000181 42 1 -0.000000382 0.000000355 -0.000000342 43 1 -0.000000133 0.000000350 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001199 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000032 Search for a local minimum. Step number 132 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -6.23D-10 DEPred=-1.09D-11 R= 5.69D+01 Trust test= 5.69D+01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.79177054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10037 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08221 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98403 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23495 -0.00000 0.00000 -0.00001 -0.00001 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10561 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06256 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10156 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06301 -0.00000 0.00000 -0.00006 -0.00006 -3.06307 D80 0.07797 -0.00000 0.00000 -0.00006 -0.00006 0.07792 D81 0.09107 -0.00000 0.00000 -0.00006 -0.00006 0.09101 D82 -3.05113 -0.00000 0.00000 -0.00006 -0.00006 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00001 0.00001 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.142634D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184803 5.343186 7.723525 2 9 0 -0.332776 7.422834 1.451168 3 9 0 2.956454 10.172031 4.812074 4 8 0 2.719897 5.928275 5.038333 5 1 0 1.770031 5.751497 5.008543 6 7 0 5.165565 6.084201 1.616188 7 7 0 4.921300 8.146244 2.518976 8 7 0 4.750162 7.190528 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100704 9.169687 15.948711 11 6 0 5.167457 7.431753 1.436021 12 6 0 4.895174 5.971178 2.902124 13 6 0 4.418461 7.541084 4.817351 14 6 0 2.919769 7.320821 5.137692 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406615 3.225047 17 6 0 0.443661 8.112373 2.303407 18 6 0 0.410585 9.510695 2.296938 19 6 0 1.250623 10.169610 3.163459 20 6 0 2.056178 9.500035 4.038300 21 6 0 2.568447 7.838159 6.474820 22 6 0 2.205177 7.114603 7.599464 23 6 0 1.744226 5.491290 9.353241 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086585 6.428556 12.150747 27 6 0 0.735331 6.902411 13.404881 28 6 0 0.556608 8.278248 13.604547 29 6 0 0.734901 9.169366 12.537026 30 6 0 1.085696 8.685215 11.287149 31 6 0 0.194127 8.770669 14.897385 32 1 0 5.361688 7.901451 0.481393 33 1 0 4.795017 5.055300 3.466189 34 1 0 1.195820 6.324222 3.179037 35 1 0 -0.316389 10.018551 1.665168 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577284 4.609405 9.956270 38 1 0 1.227729 5.360876 12.019494 39 1 0 0.600371 6.214920 14.232779 40 1 0 0.596798 10.233726 12.693957 41 1 0 1.225640 9.366191 10.455148 42 1 0 4.677846 8.588591 4.957665 43 1 0 5.001612 6.923053 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776667 4.457586 4.581192 0.966635 0.000000 6 N 6.836198 5.661354 5.639523 4.209120 4.811281 7 N 6.514052 5.410070 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864654 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229005 10 N 9.355177 14.604250 11.592049 11.725992 11.613395 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616408 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787518 2.498044 17 C 6.330691 1.343365 4.104842 4.175087 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830369 19 C 6.705315 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672376 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395687 6.633327 4.445370 4.352559 24 C 2.561587 8.533873 6.094022 4.903810 4.849483 25 C 3.994698 9.757133 7.091415 6.362677 6.285008 26 C 4.688753 10.839011 8.447847 7.314671 7.206704 27 C 6.067121 12.012615 9.458336 8.653702 8.537780 28 C 6.771413 12.215865 9.308773 9.142331 9.041469 29 C 6.317567 11.273267 8.100340 8.406858 8.332549 30 C 5.007655 10.017593 6.901952 7.022750 6.963900 31 C 8.196018 13.523869 10.550249 10.566912 10.458875 32 H 8.311786 5.796246 5.449357 5.624784 6.165825 33 H 5.002100 5.996648 5.601130 2.745879 3.466135 34 H 4.753197 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159719 7.701147 5.218341 5.081488 38 H 4.401324 10.880090 8.836435 7.161362 7.042734 39 H 6.755793 12.872428 10.486160 9.439936 9.309640 40 H 7.151526 11.626070 8.227749 9.036206 8.973986 41 H 4.956443 9.342213 5.957296 6.587408 6.559564 42 H 4.939423 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948120 6.042041 0.000000 10 N 15.578031 14.374483 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536799 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577735 12.911364 17 C 5.184798 4.482953 4.553413 6.620052 13.697028 18 C 5.900349 4.717794 5.056474 6.861015 13.665600 19 C 5.866122 4.240665 4.605396 6.137523 12.895295 20 C 5.215635 3.514260 3.595241 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343189 8.376692 2.437962 5.390933 26 C 11.301929 10.508402 9.462064 3.719419 4.831976 27 C 12.620211 11.729125 10.728540 4.859947 3.508643 28 C 13.029854 11.914607 11.030861 5.061413 2.592649 29 C 12.182517 10.905689 10.120754 4.213867 3.512525 30 C 10.813792 9.585573 8.770742 2.828772 4.834504 31 C 14.433382 13.265033 12.412373 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273054 4.199363 3.669169 5.785431 13.146947 35 H 6.747839 5.627425 6.073652 7.770592 14.310370 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147131 10.566957 9.435003 4.079186 5.631210 39 H 13.417767 12.633829 11.585522 5.824472 3.488062 40 H 12.681055 11.251184 10.572444 4.851354 3.494584 41 H 10.218693 8.839061 8.129403 2.461587 5.654825 42 H 4.204201 2.490411 2.050041 4.793422 11.998972 43 H 3.981911 3.228107 2.077921 4.571244 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332063 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563214 1.569858 0.000000 16 C 4.348235 3.973242 3.589398 2.570623 1.398610 17 C 4.850757 4.975856 4.737650 3.845886 2.404916 18 C 5.262224 5.745082 5.127858 4.377378 2.807529 19 C 5.081485 5.565777 4.436182 3.846978 2.400049 20 C 4.552989 4.669436 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195531 5.650441 4.743410 5.855085 24 C 9.039274 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509355 10.012570 8.131286 7.303399 8.254856 27 C 12.774096 11.334874 9.365843 8.561147 9.447977 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971217 8.707083 7.933530 8.578062 30 C 10.736696 9.601393 7.367133 6.560580 7.248411 31 C 14.413016 13.184206 10.998362 10.236347 10.948521 32 H 1.081507 3.131058 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178598 34 H 4.476453 3.726465 3.814478 2.793124 2.177823 35 H 6.067668 6.713544 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672325 37 H 9.666934 7.913519 6.563194 5.689704 6.816542 38 H 11.481283 9.846271 8.173429 7.352794 8.398449 39 H 13.641700 12.119756 10.246308 9.451097 10.383326 40 H 12.469285 11.511965 9.159495 8.424864 8.945172 41 H 10.031182 9.057580 6.731261 5.943816 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395919 1.364770 0.000000 21 C 3.550762 4.689413 4.990836 4.258807 2.993473 22 C 4.496929 5.669806 6.089220 5.470136 4.288866 23 C 6.443187 7.632936 8.229558 7.774556 6.664529 24 C 6.548689 7.633808 7.999287 7.380096 6.304283 25 C 7.851817 8.847344 9.090756 8.413259 7.412850 26 C 8.979900 10.010929 10.346695 9.736208 8.728453 27 C 10.203100 11.171025 11.414683 10.762288 9.809440 28 C 10.436158 11.302922 11.375512 10.633684 9.759844 29 C 9.488976 10.292182 10.250906 9.440880 8.607174 30 C 8.163724 9.024853 9.053236 8.259841 7.358775 31 C 11.795116 12.613640 12.624015 11.864158 11.041691 32 H 5.005560 5.248925 5.513556 5.407299 5.112090 33 H 4.298772 5.443534 6.359319 6.229811 5.252069 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298821 8.492479 9.167834 8.784353 7.692201 38 H 9.029279 10.128566 10.602679 10.077391 9.028755 39 H 11.088514 12.080348 12.383960 11.772522 10.809198 40 H 9.900605 10.605994 10.423792 9.553114 8.808432 41 H 7.490978 8.284590 8.200096 7.335860 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736675 3.022747 2.510185 1.401663 27 C 7.229224 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294521 6.644907 7.241356 8.686907 34 H 3.877924 4.602572 6.254224 6.589410 7.958676 35 H 6.017403 7.071568 9.156893 8.892205 9.919479 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704529 3.907152 6.125397 5.930434 7.121789 43 H 2.774476 3.498905 5.240924 5.406961 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762914 13.980270 12.975094 11.647436 33 H 9.542528 10.893597 11.451542 10.755936 9.386307 34 H 8.972981 10.252523 10.626291 9.791794 8.445584 35 H 11.171560 12.191690 12.097089 10.955529 9.814588 36 H 6.257557 7.326546 7.312980 6.216655 4.919295 37 H 2.892374 4.226071 5.273719 5.306897 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324862 9.473230 9.583814 8.563342 7.278410 43 H 7.728787 8.978041 9.337703 8.526204 7.202054 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012834 5.207629 3.827119 0.000000 35 H 13.300729 6.174463 7.348742 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001213 10.079049 38 H 4.580096 12.516865 9.272429 8.892847 11.458198 39 H 2.671814 14.649750 11.612891 11.070308 13.162557 40 H 2.675402 13.315044 11.383885 10.304210 11.068622 41 H 4.599145 10.896245 8.953758 7.886460 8.948026 42 H 10.905730 4.580045 3.836974 4.518339 6.150423 43 H 10.711545 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615606 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537291 6.331608 4.959601 4.303347 0.000000 41 H 4.105426 4.795784 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496521 10.406146 8.900092 43 H 3.322580 6.073736 7.688793 9.800080 9.057592 41 42 43 41 H 0.000000 42 H 6.537944 0.000000 43 H 6.687904 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350670728 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3244. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 3351 2686. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3244. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2186 420. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000411 0.000000016 -0.000000039 2 9 -0.000000784 -0.000000184 0.000000343 3 9 -0.000000615 0.000000121 -0.000000088 4 8 -0.000000070 0.000000149 -0.000000090 5 1 -0.000000070 -0.000000011 0.000000009 6 7 -0.000000488 0.000000438 -0.000000422 7 7 -0.000000814 0.000000398 -0.000000400 8 7 -0.000000311 0.000000360 -0.000000368 9 7 0.000000277 -0.000000066 0.000000031 10 7 0.000001132 -0.000000425 0.000000349 11 6 -0.000000771 0.000000443 -0.000000455 12 6 -0.000000587 0.000000363 -0.000000420 13 6 -0.000000245 0.000000287 -0.000000310 14 6 -0.000000228 0.000000022 -0.000000054 15 6 -0.000000491 0.000000146 0.000000006 16 6 -0.000000498 -0.000000060 0.000000174 17 6 -0.000000750 -0.000000065 0.000000241 18 6 -0.000000908 -0.000000135 0.000000286 19 6 -0.000000826 -0.000000023 0.000000169 20 6 -0.000000599 -0.000000003 0.000000075 21 6 -0.000000095 0.000000045 0.000000006 22 6 0.000000131 0.000000018 -0.000000116 23 6 0.000000560 -0.000000119 0.000000038 24 6 0.000000494 -0.000000088 0.000000023 25 6 0.000000648 -0.000000179 0.000000128 26 6 0.000000880 -0.000000217 0.000000150 27 6 0.000001037 -0.000000288 0.000000197 28 6 0.000000889 -0.000000291 0.000000246 29 6 0.000000615 -0.000000272 0.000000229 30 6 0.000000512 -0.000000194 0.000000178 31 6 0.000001017 -0.000000361 0.000000331 32 1 -0.000000953 0.000000489 -0.000000468 33 1 -0.000000212 0.000000360 -0.000000442 34 1 -0.000000389 -0.000000048 0.000000094 35 1 -0.000001018 -0.000000182 0.000000398 36 1 -0.000000178 0.000000016 -0.000000039 37 1 0.000000776 -0.000000142 0.000000045 38 1 0.000001001 -0.000000204 0.000000093 39 1 0.000001220 -0.000000309 0.000000209 40 1 0.000000535 -0.000000289 0.000000277 41 1 0.000000305 -0.000000175 0.000000161 42 1 -0.000000406 0.000000309 -0.000000344 43 1 -0.000000135 0.000000350 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001220 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000021 Search for a local minimum. Step number 133 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 5.61D-10 DEPred=-1.14D-11 R=-4.91D+01 Trust test=-4.91D+01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-8.81202588D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 -0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 0.00000 0.00000 -0.00000 -0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00281 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10561 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00004 0.00004 -3.06304 D80 0.07792 0.00000 0.00000 0.00003 0.00003 0.07795 D81 0.09101 0.00000 0.00000 0.00004 0.00004 0.09104 D82 -3.05119 0.00000 0.00000 0.00004 0.00004 -3.05115 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 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=-4.319464D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184792 5.343186 7.723523 2 9 0 -0.332771 7.422852 1.451159 3 9 0 2.956463 10.172030 4.812077 4 8 0 2.719885 5.928275 5.038332 5 1 0 1.770018 5.751501 5.008539 6 7 0 5.165561 6.084194 1.616190 7 7 0 4.921305 8.146237 2.518981 8 7 0 4.750160 7.190520 3.460051 9 7 0 1.883255 7.714276 8.752760 10 7 0 -0.100700 9.169685 15.948714 11 6 0 5.167460 7.431746 1.436026 12 6 0 4.895165 5.971170 2.902125 13 6 0 4.418458 7.541075 4.817354 14 6 0 2.919764 7.320820 5.137692 15 6 0 2.017160 8.107179 4.122114 16 6 0 1.204390 7.406624 3.225042 17 6 0 0.443668 8.112386 2.303401 18 6 0 0.410599 9.510708 2.296933 19 6 0 1.250638 10.169618 3.163456 20 6 0 2.056186 9.500039 4.038300 21 6 0 2.568443 7.838158 6.474820 22 6 0 2.205170 7.114602 7.599463 23 6 0 1.744218 5.491290 9.353240 24 6 0 1.633762 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076050 26 6 0 1.086626 6.428560 12.150757 27 6 0 0.735373 6.902413 13.404891 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734862 9.169361 12.537018 30 6 0 1.085657 8.685211 11.287141 31 6 0 0.194130 8.770667 14.897388 32 1 0 5.361697 7.901445 0.481398 33 1 0 4.795002 5.055291 3.466188 34 1 0 1.195816 6.324231 3.179031 35 1 0 -0.316370 10.018569 1.665160 36 1 0 2.580951 8.914992 6.606244 37 1 0 1.577272 4.609406 9.956269 38 1 0 1.227803 5.360883 12.019511 39 1 0 0.600445 6.214925 14.232798 40 1 0 0.596730 10.233719 12.693942 41 1 0 1.225570 9.366185 10.455133 42 1 0 4.677848 8.588580 4.957670 43 1 0 5.001604 6.923040 5.505286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071470 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776670 4.457587 4.581192 0.966635 0.000000 6 N 6.836198 5.661351 5.639523 4.209121 4.811282 7 N 6.514051 5.410068 3.636308 4.014067 4.675817 8 N 5.307632 5.470448 3.732925 2.864655 3.653743 9 N 2.602368 7.636038 4.766688 4.205559 4.229006 10 N 9.355177 14.604259 11.592050 11.725992 11.613397 11 C 7.265743 5.500259 4.878052 4.607348 5.208521 12 C 5.566540 5.616404 5.005367 3.049108 3.775153 13 C 4.273851 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542897 3.622771 2.371065 2.465948 2.529040 16 C 5.045324 2.347293 3.638119 2.787519 2.498045 17 C 6.330696 1.343365 4.104842 4.175088 3.827631 18 C 7.068514 2.372146 3.639330 5.067731 4.830369 19 C 6.705319 3.603313 2.372298 4.864446 4.815999 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672376 22 C 1.775872 6.658663 4.204976 2.869093 2.959778 23 C 1.694703 8.395695 6.633327 4.445370 4.352563 24 C 2.561587 8.533881 6.094021 4.903810 4.849485 25 C 3.994698 9.757142 7.091415 6.362677 6.285010 26 C 4.688753 10.839036 8.447845 7.314671 7.206713 27 C 6.067120 12.012639 9.458334 8.653702 8.537787 28 C 6.771412 12.215874 9.308774 9.142330 9.041470 29 C 6.317567 11.273261 8.100344 8.406858 8.332545 30 C 5.007654 10.017585 6.901956 7.022749 6.963895 31 C 8.196017 13.523878 10.550251 10.566911 10.458877 32 H 8.311786 5.796245 5.449357 5.624785 6.165827 33 H 5.002098 5.996643 5.601130 2.745878 3.466134 34 H 4.753202 2.555207 4.535667 2.436507 2.001207 35 H 8.051011 2.604575 4.542915 6.109635 5.808534 36 H 3.763383 6.106648 2.222653 3.376111 3.635648 37 H 2.427481 9.159728 7.701147 5.218341 5.081492 38 H 4.401324 10.880127 8.836430 7.161362 7.042748 39 H 6.755793 12.872461 10.486156 9.439937 9.309651 40 H 7.151526 11.626053 8.227754 9.036205 8.973979 41 H 4.956442 9.342190 5.957302 6.587407 6.559553 42 H 4.939419 6.225820 2.343432 3.304141 4.062891 43 H 3.918029 6.718728 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948118 6.042039 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536797 12 C 1.318908 2.208709 1.348748 6.807345 14.331875 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649214 12.061622 16 C 4.475278 3.854998 3.560114 5.577739 12.911370 17 C 5.184795 4.482951 4.553411 6.620056 13.697036 18 C 5.900346 4.717791 5.056472 6.861020 13.665609 19 C 5.866119 4.240662 4.605394 6.137527 12.895302 20 C 5.215633 3.514259 3.595239 5.044303 12.108644 21 C 5.781670 4.612975 3.777322 2.381982 9.932369 22 C 6.754644 5.852602 4.859781 1.339154 8.902269 23 C 8.480512 7.990603 6.830282 2.306854 7.773969 24 C 8.884562 8.037237 7.014760 1.343506 6.862568 25 C 10.305959 9.343187 8.376689 2.437962 5.390933 26 C 11.301921 10.508392 9.462053 3.719418 4.831976 27 C 12.620204 11.729117 10.728531 4.859946 3.508643 28 C 13.029853 11.914605 11.030860 5.061413 2.592649 29 C 12.182522 10.905694 10.120759 4.213869 3.512525 30 C 10.813797 9.585578 8.770748 2.828774 4.834504 31 C 14.433381 13.265031 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273052 4.199362 3.669168 5.785435 13.146953 35 H 6.747835 5.627421 6.073649 7.770598 14.310382 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198246 8.888475 7.676602 3.343991 7.714994 38 H 11.147117 10.566940 9.434984 4.079183 5.631210 39 H 13.417756 12.633816 11.585508 5.824471 3.488062 40 H 12.681064 11.251194 10.572455 4.851356 3.494584 41 H 10.218704 8.839074 8.129417 2.461590 5.654825 42 H 4.204201 2.490410 2.050041 4.793420 11.998969 43 H 3.981910 3.228107 2.077921 4.571242 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521894 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850755 4.975852 4.737649 3.845886 2.404916 18 C 5.262222 5.745078 5.127857 4.377378 2.807529 19 C 5.081482 5.565774 4.436181 3.846979 2.400049 20 C 4.552987 4.669433 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580594 2.571670 3.621121 23 C 8.841168 7.195529 5.650438 4.743410 5.855089 24 C 9.039273 7.619397 5.695111 4.798117 5.768094 25 C 10.400923 9.043796 7.012341 6.164793 7.039776 26 C 11.509347 10.012561 8.131273 7.303397 8.254864 27 C 12.774089 11.334866 9.365832 8.561145 9.447984 28 C 13.040302 11.776568 9.626635 8.842445 9.595783 29 C 12.078877 10.971222 8.707090 7.933532 8.578062 30 C 10.736702 9.601399 7.367140 6.560581 7.248409 31 C 14.413015 13.184204 10.998360 10.236347 10.948524 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178595 34 H 4.476452 3.726462 3.814477 2.793124 2.177823 35 H 6.067664 6.713540 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672326 37 H 9.666933 7.913518 6.563191 5.689704 6.816545 38 H 11.481269 9.846254 8.173407 7.352789 8.398459 39 H 13.641689 12.119744 10.246291 9.451095 10.383335 40 H 12.469295 11.511974 9.159508 8.424867 8.945169 41 H 10.031194 9.057592 6.731278 5.943819 6.505293 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990838 4.258808 2.993474 22 C 4.496931 5.669810 6.089223 5.470138 4.288868 23 C 6.443193 7.632943 8.229565 7.774562 6.664532 24 C 6.548694 7.633814 7.999294 7.380101 6.304285 25 C 7.851822 8.847351 9.090764 8.413264 7.412853 26 C 8.979914 10.010949 10.346715 9.736221 8.728459 27 C 10.203114 11.171044 11.414702 10.762301 9.809447 28 C 10.436163 11.302930 11.375521 10.633691 9.759848 29 C 9.488972 10.292178 10.250903 9.440880 8.607175 30 C 8.163719 9.024847 9.053231 8.259839 7.358775 31 C 11.795121 12.613648 12.624024 11.864165 11.041695 32 H 5.005561 5.248924 5.513553 5.407296 5.112089 33 H 4.298768 5.443529 6.359315 6.229807 5.252067 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898283 2.685516 37 H 7.298827 8.492486 9.167842 8.784358 7.692204 38 H 9.029301 10.128595 10.602707 10.077409 9.028763 39 H 11.088533 12.080375 12.383986 11.772539 10.809207 40 H 9.900595 10.605981 10.423780 9.553108 8.808430 41 H 7.490963 8.284571 8.200079 7.335849 6.471753 42 H 4.057577 5.019979 5.112657 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736674 3.022748 2.510185 1.401663 27 C 7.229222 5.992356 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220265 4.269945 2.798287 29 C 6.471813 5.546467 4.968245 3.758878 2.422719 30 C 5.106328 4.161621 3.791413 2.479558 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228426 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664095 5.294520 6.644905 7.241354 8.686905 34 H 3.877925 4.602575 6.254230 6.589415 7.958682 35 H 6.017405 7.071572 9.156902 8.892213 9.919489 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219148 4.854647 2.718950 2.747662 2.166344 39 H 8.166647 6.883727 5.063788 4.656661 3.406818 40 H 6.950097 6.186250 5.913345 4.627141 3.406991 41 H 4.470018 3.766177 4.061770 2.666666 2.147617 42 H 2.704528 3.907150 6.125393 5.930429 7.121785 43 H 2.774475 3.498902 5.240919 5.406956 6.719443 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514774 13.762907 13.980269 12.975099 11.647441 33 H 9.542519 10.893589 11.451540 10.755941 9.386312 34 H 8.972997 10.252537 10.626297 9.791791 8.445579 35 H 11.171585 12.191713 12.097100 10.955526 9.814582 36 H 6.257554 7.326544 7.312980 6.216658 4.919299 37 H 2.892375 4.226071 5.273717 5.306893 4.315680 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324847 9.473216 9.583811 8.563350 7.278418 43 H 7.728769 8.978025 9.337700 8.526213 7.202065 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012839 5.207629 3.827115 0.000000 35 H 13.300741 6.174460 7.348737 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833237 37 H 6.606348 10.720661 7.257668 7.001220 10.079058 38 H 4.580096 12.516852 9.272412 8.892870 11.458232 39 H 2.671814 14.649739 11.612879 11.070328 13.162590 40 H 2.675402 13.315053 11.383894 10.304200 11.068608 41 H 4.599145 10.896256 8.953770 7.886445 8.948005 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711541 5.130924 2.772921 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615600 2.223469 0.000000 39 H 8.329291 4.671251 2.453896 0.000000 40 H 6.537297 6.331605 4.959601 4.303347 0.000000 41 H 4.105433 4.795780 4.299968 4.959029 2.482000 42 H 2.687251 7.101648 8.496496 10.406126 8.900108 43 H 3.322581 6.073731 7.688761 9.800056 9.057610 41 42 43 41 H 0.000000 42 H 6.537965 0.000000 43 H 6.687928 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156150 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350088099 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000030 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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2915 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2838 1271. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000035 -0.000000018 2 9 -0.000000768 -0.000000184 0.000000364 3 9 -0.000000575 0.000000136 -0.000000052 4 8 -0.000000073 0.000000069 -0.000000131 5 1 -0.000000094 -0.000000019 0.000000029 6 7 -0.000000679 0.000000436 -0.000000488 7 7 -0.000000609 0.000000406 -0.000000395 8 7 -0.000000556 0.000000352 -0.000000387 9 7 0.000000230 -0.000000075 0.000000063 10 7 0.000001128 -0.000000419 0.000000366 11 6 -0.000000779 0.000000428 -0.000000417 12 6 -0.000000253 0.000000379 -0.000000444 13 6 -0.000000350 0.000000302 -0.000000335 14 6 -0.000000220 0.000000199 -0.000000145 15 6 -0.000000404 -0.000000054 0.000000080 16 6 -0.000000517 -0.000000051 0.000000120 17 6 -0.000000736 -0.000000109 0.000000240 18 6 -0.000000862 -0.000000092 0.000000293 19 6 -0.000000860 -0.000000017 0.000000166 20 6 -0.000000652 0.000000071 0.000000044 21 6 -0.000000092 0.000000055 -0.000000092 22 6 0.000000170 -0.000000023 0.000000052 23 6 0.000000612 -0.000000062 0.000000005 24 6 0.000000503 -0.000000150 0.000000079 25 6 0.000000623 -0.000000189 0.000000124 26 6 0.000000898 -0.000000214 0.000000109 27 6 0.000001003 -0.000000291 0.000000182 28 6 0.000000889 -0.000000307 0.000000255 29 6 0.000000658 -0.000000253 0.000000235 30 6 0.000000512 -0.000000216 0.000000173 31 6 0.000001028 -0.000000376 0.000000289 32 1 -0.000000975 0.000000473 -0.000000449 33 1 -0.000000213 0.000000357 -0.000000416 34 1 -0.000000403 -0.000000051 0.000000131 35 1 -0.000001036 -0.000000185 0.000000414 36 1 -0.000000204 0.000000077 -0.000000036 37 1 0.000000779 -0.000000090 0.000000006 38 1 0.000000979 -0.000000189 0.000000098 39 1 0.000001208 -0.000000315 0.000000198 40 1 0.000000544 -0.000000276 0.000000276 41 1 0.000000320 -0.000000167 0.000000177 42 1 -0.000000387 0.000000330 -0.000000347 43 1 -0.000000121 0.000000337 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001208 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000018 Search for a local minimum. Step number 134 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 9.09D-12 DEPred=-4.32D-12 R=-2.11D+00 Trust test=-2.11D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-7.00979065D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 -0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10561 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06304 -0.00000 0.00000 -0.00003 -0.00003 -3.06307 D80 0.07795 -0.00000 0.00000 -0.00003 -0.00003 0.07792 D81 0.09104 -0.00000 0.00000 -0.00004 -0.00004 0.09101 D82 -3.05115 -0.00000 0.00000 -0.00004 -0.00004 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 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=-4.096415D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184802 5.343186 7.723525 2 9 0 -0.332776 7.422834 1.451168 3 9 0 2.956453 10.172031 4.812074 4 8 0 2.719896 5.928275 5.038333 5 1 0 1.770030 5.751497 5.008542 6 7 0 5.165565 6.084201 1.616188 7 7 0 4.921300 8.146244 2.518976 8 7 0 4.750162 7.190528 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100704 9.169687 15.948712 11 6 0 5.167457 7.431753 1.436022 12 6 0 4.895174 5.971179 2.902124 13 6 0 4.418461 7.541084 4.817351 14 6 0 2.919769 7.320821 5.137692 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406615 3.225047 17 6 0 0.443661 8.112373 2.303406 18 6 0 0.410585 9.510695 2.296938 19 6 0 1.250623 10.169610 3.163458 20 6 0 2.056177 9.500035 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744226 5.491290 9.353241 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086586 6.428556 12.150747 27 6 0 0.735332 6.902411 13.404881 28 6 0 0.556608 8.278248 13.604548 29 6 0 0.734901 9.169366 12.537026 30 6 0 1.085696 8.685215 11.287149 31 6 0 0.194127 8.770669 14.897385 32 1 0 5.361689 7.901451 0.481393 33 1 0 4.795017 5.055300 3.466189 34 1 0 1.195820 6.324222 3.179037 35 1 0 -0.316389 10.018551 1.665168 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577284 4.609405 9.956270 38 1 0 1.227730 5.360877 12.019494 39 1 0 0.600371 6.214920 14.232780 40 1 0 0.596798 10.233726 12.693957 41 1 0 1.225639 9.366191 10.455148 42 1 0 4.677846 8.588591 4.957665 43 1 0 5.001612 6.923053 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776667 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811280 7 N 6.514053 5.410070 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864654 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229006 10 N 9.355177 14.604250 11.592048 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616408 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330691 1.343365 4.104842 4.175087 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830369 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395687 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094022 4.903810 4.849484 25 C 3.994698 9.757133 7.091415 6.362677 6.285008 26 C 4.688753 10.839012 8.447847 7.314671 7.206705 27 C 6.067121 12.012616 9.458336 8.653702 8.537781 28 C 6.771413 12.215866 9.308773 9.142331 9.041469 29 C 6.317567 11.273267 8.100340 8.406858 8.332550 30 C 5.007655 10.017594 6.901952 7.022750 6.963900 31 C 8.196018 13.523870 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165825 33 H 5.002100 5.996648 5.601130 2.745878 3.466134 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159720 7.701146 5.218341 5.081489 38 H 4.401324 10.880090 8.836435 7.161362 7.042735 39 H 6.755793 12.872429 10.486159 9.439936 9.309641 40 H 7.151526 11.626071 8.227748 9.036206 8.973987 41 H 4.956443 9.342213 5.957296 6.587408 6.559564 42 H 4.939423 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374483 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577736 12.911365 17 C 5.184798 4.482953 4.553413 6.620052 13.697029 18 C 5.900349 4.717794 5.056474 6.861015 13.665600 19 C 5.866122 4.240665 4.605396 6.137523 12.895295 20 C 5.215635 3.514260 3.595240 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343189 8.376691 2.437962 5.390933 26 C 11.301929 10.508401 9.462064 3.719419 4.831976 27 C 12.620211 11.729125 10.728540 4.859947 3.508643 28 C 13.029854 11.914607 11.030861 5.061413 2.592649 29 C 12.182517 10.905688 10.120754 4.213867 3.512525 30 C 10.813792 9.585573 8.770742 2.828772 4.834504 31 C 14.433382 13.265033 12.412373 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785431 13.146948 35 H 6.747839 5.627425 6.073652 7.770592 14.310371 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147131 10.566957 9.435003 4.079185 5.631210 39 H 13.417767 12.633829 11.585522 5.824472 3.488062 40 H 12.681055 11.251183 10.572443 4.851354 3.494584 41 H 10.218693 8.839061 8.129403 2.461587 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998971 43 H 3.981911 3.228107 2.077921 4.571244 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563214 1.569858 0.000000 16 C 4.348235 3.973242 3.589398 2.570623 1.398610 17 C 4.850757 4.975856 4.737650 3.845886 2.404916 18 C 5.262224 5.745082 5.127858 4.377378 2.807529 19 C 5.081484 5.565777 4.436182 3.846979 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195532 5.650441 4.743410 5.855085 24 C 9.039274 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509355 10.012570 8.131286 7.303399 8.254857 27 C 12.774096 11.334874 9.365843 8.561147 9.447977 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971217 8.707083 7.933530 8.578063 30 C 10.736696 9.601393 7.367132 6.560580 7.248411 31 C 14.413016 13.184206 10.998362 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476453 3.726465 3.814478 2.793124 2.177823 35 H 6.067668 6.713544 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563194 5.689704 6.816542 38 H 11.481283 9.846271 8.173428 7.352794 8.398449 39 H 13.641700 12.119756 10.246307 9.451097 10.383326 40 H 12.469285 11.511964 9.159495 8.424864 8.945172 41 H 10.031182 9.057580 6.731261 5.943816 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689413 4.990836 4.258807 2.993473 22 C 4.496929 5.669806 6.089220 5.470136 4.288867 23 C 6.443187 7.632936 8.229558 7.774557 6.664529 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851817 8.847344 9.090757 8.413259 7.412850 26 C 8.979900 10.010929 10.346696 9.736208 8.728453 27 C 10.203100 11.171026 11.414684 10.762288 9.809440 28 C 10.436158 11.302923 11.375513 10.633685 9.759844 29 C 9.488976 10.292182 10.250907 9.440880 8.607174 30 C 8.163724 9.024853 9.053236 8.259841 7.358775 31 C 11.795116 12.613641 12.624016 11.864159 11.041691 32 H 5.005561 5.248925 5.513556 5.407299 5.112090 33 H 4.298772 5.443533 6.359319 6.229810 5.252069 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298822 8.492479 9.167835 8.784353 7.692201 38 H 9.029280 10.128566 10.602680 10.077391 9.028755 39 H 11.088515 12.080349 12.383960 11.772522 10.809198 40 H 9.900605 10.605995 10.423792 9.553114 8.808432 41 H 7.490978 8.284590 8.200097 7.335860 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736675 3.022747 2.510185 1.401663 27 C 7.229223 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644907 7.241356 8.686907 34 H 3.877924 4.602573 6.254224 6.589410 7.958677 35 H 6.017403 7.071568 9.156894 8.892205 9.919479 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121789 43 H 2.774476 3.498905 5.240924 5.406961 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762914 13.980270 12.975094 11.647435 33 H 9.542528 10.893597 11.451542 10.755936 9.386307 34 H 8.972982 10.252523 10.626292 9.791795 8.445584 35 H 11.171561 12.191690 12.097089 10.955529 9.814588 36 H 6.257557 7.326546 7.312980 6.216654 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324862 9.473229 9.583814 8.563342 7.278409 43 H 7.728787 8.978041 9.337703 8.526204 7.202054 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012834 5.207629 3.827119 0.000000 35 H 13.300730 6.174463 7.348742 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001214 10.079049 38 H 4.580096 12.516865 9.272429 8.892847 11.458198 39 H 2.671814 14.649750 11.612891 11.070309 13.162558 40 H 2.675402 13.315044 11.383885 10.304210 11.068622 41 H 4.599145 10.896245 8.953758 7.886460 8.948026 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615606 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537291 6.331608 4.959601 4.303347 0.000000 41 H 4.105425 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496521 10.406145 8.900091 43 H 3.322580 6.073736 7.688792 9.800080 9.057592 41 42 43 41 H 0.000000 42 H 6.537944 0.000000 43 H 6.687904 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350551670 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000030 -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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3022. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3407 2708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3022. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3182 3061. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000401 -0.000000000 -0.000000057 2 9 -0.000000771 -0.000000175 0.000000358 3 9 -0.000000612 0.000000122 -0.000000082 4 8 -0.000000085 0.000000120 -0.000000096 5 1 -0.000000051 0.000000003 0.000000017 6 7 -0.000000523 0.000000447 -0.000000436 7 7 -0.000000776 0.000000390 -0.000000398 8 7 -0.000000366 0.000000364 -0.000000355 9 7 0.000000268 -0.000000069 0.000000046 10 7 0.000001131 -0.000000424 0.000000353 11 6 -0.000000771 0.000000433 -0.000000453 12 6 -0.000000524 0.000000373 -0.000000432 13 6 -0.000000253 0.000000288 -0.000000320 14 6 -0.000000233 0.000000030 -0.000000084 15 6 -0.000000504 0.000000117 -0.000000007 16 6 -0.000000520 -0.000000038 0.000000139 17 6 -0.000000721 -0.000000109 0.000000270 18 6 -0.000000903 -0.000000143 0.000000283 19 6 -0.000000810 -0.000000027 0.000000192 20 6 -0.000000606 0.000000017 0.000000063 21 6 -0.000000091 0.000000052 -0.000000018 22 6 0.000000138 0.000000007 -0.000000076 23 6 0.000000570 -0.000000105 0.000000038 24 6 0.000000487 -0.000000084 0.000000038 25 6 0.000000646 -0.000000176 0.000000125 26 6 0.000000881 -0.000000213 0.000000147 27 6 0.000001031 -0.000000284 0.000000197 28 6 0.000000892 -0.000000304 0.000000241 29 6 0.000000622 -0.000000272 0.000000227 30 6 0.000000511 -0.000000200 0.000000179 31 6 0.000001018 -0.000000363 0.000000325 32 1 -0.000000958 0.000000485 -0.000000461 33 1 -0.000000214 0.000000359 -0.000000434 34 1 -0.000000391 -0.000000032 0.000000103 35 1 -0.000001031 -0.000000177 0.000000394 36 1 -0.000000183 0.000000037 -0.000000037 37 1 0.000000776 -0.000000141 0.000000042 38 1 0.000000998 -0.000000205 0.000000094 39 1 0.000001218 -0.000000308 0.000000205 40 1 0.000000536 -0.000000287 0.000000278 41 1 0.000000307 -0.000000173 0.000000164 42 1 -0.000000402 0.000000314 -0.000000344 43 1 -0.000000134 0.000000349 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001218 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000014 Search for a local minimum. Step number 135 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 1.09D-11 DEPred=-4.10D-12 R=-2.66D+00 Trust test=-2.66D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-4.05073218D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 0.00000 0.00000 -0.00000 -0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10561 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00002 0.00002 -3.06305 D80 0.07792 0.00000 0.00000 0.00002 0.00002 0.07794 D81 0.09101 0.00000 0.00000 0.00002 0.00002 0.09103 D82 -3.05119 0.00000 0.00000 0.00002 0.00002 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.982393D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184795 5.343186 7.723524 2 9 0 -0.332772 7.422846 1.451162 3 9 0 2.956460 10.172030 4.812076 4 8 0 2.719889 5.928275 5.038332 5 1 0 1.770022 5.751500 5.008540 6 7 0 5.165563 6.084197 1.616189 7 7 0 4.921303 8.146239 2.518979 8 7 0 4.750160 7.190522 3.460050 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100701 9.169686 15.948714 11 6 0 5.167459 7.431749 1.436024 12 6 0 4.895168 5.971173 2.902125 13 6 0 4.418459 7.541078 4.817353 14 6 0 2.919766 7.320820 5.137692 15 6 0 2.017159 8.107177 4.122114 16 6 0 1.204390 7.406621 3.225044 17 6 0 0.443666 8.112382 2.303402 18 6 0 0.410595 9.510704 2.296934 19 6 0 1.250633 10.169615 3.163456 20 6 0 2.056183 9.500038 4.038300 21 6 0 2.568444 7.838158 6.474820 22 6 0 2.205172 7.114602 7.599463 23 6 0 1.744220 5.491290 9.353241 24 6 0 1.633762 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086613 6.428559 12.150754 27 6 0 0.735360 6.902412 13.404888 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734875 9.169363 12.537021 30 6 0 1.085669 8.685212 11.287143 31 6 0 0.194129 8.770668 14.897387 32 1 0 5.361695 7.901447 0.481397 33 1 0 4.795006 5.055294 3.466188 34 1 0 1.195817 6.324228 3.179033 35 1 0 -0.316376 10.018563 1.665162 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577275 4.609406 9.956269 38 1 0 1.227780 5.360881 12.019506 39 1 0 0.600421 6.214924 14.232792 40 1 0 0.596752 10.233721 12.693947 41 1 0 1.225592 9.366186 10.455138 42 1 0 4.677847 8.588584 4.957669 43 1 0 5.001607 6.923044 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071468 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836198 5.661351 5.639522 4.209121 4.811281 7 N 6.514051 5.410068 3.636307 4.014067 4.675817 8 N 5.307632 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636036 4.766688 4.205559 4.229006 10 N 9.355177 14.604257 11.592049 11.725992 11.613397 11 C 7.265743 5.500259 4.878052 4.607348 5.208520 12 C 5.566541 5.616405 5.005367 3.049108 3.775153 13 C 4.273852 5.824038 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045323 2.347293 3.638119 2.787519 2.498044 17 C 6.330695 1.343365 4.104842 4.175088 3.827631 18 C 7.068513 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395693 6.633327 4.445370 4.352562 24 C 2.561587 8.533879 6.094022 4.903810 4.849485 25 C 3.994698 9.757139 7.091415 6.362677 6.285010 26 C 4.688753 10.839028 8.447846 7.314671 7.206710 27 C 6.067120 12.012632 9.458335 8.653702 8.537786 28 C 6.771412 12.215872 9.308774 9.142330 9.041470 29 C 6.317567 11.273263 8.100342 8.406858 8.332547 30 C 5.007654 10.017588 6.901954 7.022750 6.963897 31 C 8.196017 13.523876 10.550250 10.566911 10.458877 32 H 8.311786 5.796245 5.449356 5.624785 6.165826 33 H 5.002099 5.996644 5.601130 2.745878 3.466134 34 H 4.753201 2.555207 4.535667 2.436507 2.001206 35 H 8.051009 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159726 7.701147 5.218341 5.081491 38 H 4.401324 10.880116 8.836432 7.161362 7.042744 39 H 6.755793 12.872451 10.486157 9.439936 9.309648 40 H 7.151526 11.626059 8.227752 9.036206 8.973982 41 H 4.956442 9.342197 5.957300 6.587407 6.559557 42 H 4.939420 6.225821 2.343432 3.304141 4.062891 43 H 3.918030 6.718728 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948118 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649214 12.061621 16 C 4.475278 3.854998 3.560115 5.577738 12.911368 17 C 5.184796 4.482952 4.553411 6.620055 13.697034 18 C 5.900346 4.717792 5.056472 6.861019 13.665606 19 C 5.866119 4.240663 4.605394 6.137526 12.895300 20 C 5.215633 3.514259 3.595239 5.044303 12.108643 21 C 5.781670 4.612975 3.777322 2.381982 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990603 6.830283 2.306854 7.773969 24 C 8.884562 8.037238 7.014761 1.343506 6.862568 25 C 10.305959 9.343187 8.376690 2.437962 5.390933 26 C 11.301923 10.508395 9.462056 3.719418 4.831976 27 C 12.620206 11.729119 10.728534 4.859946 3.508643 28 C 13.029853 11.914605 11.030860 5.061413 2.592649 29 C 12.182521 10.905692 10.120757 4.213868 3.512525 30 C 10.813795 9.585576 8.770746 2.828773 4.834504 31 C 14.433381 13.265031 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273052 4.199362 3.669168 5.785434 13.146951 35 H 6.747835 5.627422 6.073650 7.770596 14.310379 36 H 6.292397 4.772207 4.192588 2.556567 9.723059 37 H 9.198247 8.888475 7.676603 3.343991 7.714995 38 H 11.147121 10.566945 9.434990 4.079184 5.631210 39 H 13.417760 12.633820 11.585513 5.824472 3.488062 40 H 12.681061 11.251191 10.572451 4.851355 3.494584 41 H 10.218700 8.839070 8.129413 2.461589 5.654825 42 H 4.204201 2.490410 2.050041 4.793420 11.998969 43 H 3.981910 3.228107 2.077921 4.571242 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850755 4.975853 4.737649 3.845886 2.404916 18 C 5.262222 5.745079 5.127857 4.377378 2.807529 19 C 5.081482 5.565774 4.436181 3.846979 2.400049 20 C 4.552987 4.669434 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580595 2.571670 3.621120 23 C 8.841168 7.195530 5.650439 4.743410 5.855088 24 C 9.039273 7.619398 5.695112 4.798117 5.768093 25 C 10.400923 9.043797 7.012342 6.164793 7.039775 26 C 11.509350 10.012564 8.131277 7.303397 8.254861 27 C 12.774091 11.334869 9.365835 8.561146 9.447982 28 C 13.040302 11.776568 9.626635 8.842445 9.595782 29 C 12.078875 10.971220 8.707088 7.933531 8.578062 30 C 10.736700 9.601397 7.367137 6.560581 7.248410 31 C 14.413015 13.184205 10.998361 10.236347 10.948524 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726462 3.814478 2.793124 2.177823 35 H 6.067665 6.713540 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672326 37 H 9.666934 7.913518 6.563192 5.689704 6.816544 38 H 11.481274 9.846260 8.173414 7.352791 8.398456 39 H 13.641692 12.119748 10.246296 9.451095 10.383332 40 H 12.469292 11.511971 9.159503 8.424866 8.945170 41 H 10.031190 9.057588 6.731273 5.943818 6.505296 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496931 5.669809 6.089222 5.470138 4.288868 23 C 6.443191 7.632941 8.229563 7.774560 6.664531 24 C 6.548692 7.633812 7.999292 7.380100 6.304285 25 C 7.851821 8.847349 9.090762 8.413263 7.412852 26 C 8.979910 10.010943 10.346709 9.736217 8.728457 27 C 10.203110 11.171039 11.414697 10.762297 9.809445 28 C 10.436162 11.302928 11.375519 10.633689 9.759847 29 C 9.488974 10.292180 10.250905 9.440880 8.607175 30 C 8.163721 9.024849 9.053233 8.259840 7.358775 31 C 11.795120 12.613646 12.624022 11.864164 11.041694 32 H 5.005561 5.248924 5.513554 5.407297 5.112089 33 H 4.298769 5.443530 6.359315 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898283 2.685515 37 H 7.298826 8.492484 9.167840 8.784357 7.692204 38 H 9.029295 10.128586 10.602699 10.077403 9.028761 39 H 11.088528 12.080367 12.383978 11.772534 10.809204 40 H 9.900598 10.605986 10.423785 9.553110 8.808431 41 H 7.490968 8.284577 8.200085 7.335853 6.471754 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229222 5.992356 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546467 4.968245 3.758878 2.422719 30 C 5.106327 4.161621 3.791413 2.479558 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644906 7.241354 8.686906 34 H 3.877925 4.602574 6.254228 6.589414 7.958680 35 H 6.017405 7.071571 9.156900 8.892211 9.919486 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219149 4.854648 2.718950 2.747662 2.166344 39 H 8.166648 6.883727 5.063788 4.656661 3.406818 40 H 6.950096 6.186250 5.913346 4.627141 3.406991 41 H 4.470016 3.766177 4.061770 2.666666 2.147617 42 H 2.704528 3.907150 6.125394 5.930430 7.121786 43 H 2.774476 3.498903 5.240921 5.406957 6.719444 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514776 13.762909 13.980269 12.975097 11.647439 33 H 9.542522 10.893591 11.451541 10.755939 9.386311 34 H 8.972992 10.252533 10.626296 9.791792 8.445581 35 H 11.171578 12.191707 12.097097 10.955527 9.814585 36 H 6.257555 7.326544 7.312980 6.216657 4.919298 37 H 2.892375 4.226071 5.273718 5.306894 4.315681 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324851 9.473220 9.583812 8.563347 7.278415 43 H 7.728774 8.978030 9.337701 8.526210 7.202061 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012838 5.207629 3.827115 0.000000 35 H 13.300738 6.174460 7.348738 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833237 37 H 6.606349 10.720661 7.257669 7.001218 10.079055 38 H 4.580096 12.516856 9.272418 8.892863 11.458222 39 H 2.671814 14.649742 11.612883 11.070322 13.162580 40 H 2.675402 13.315050 11.383891 10.304203 11.068613 41 H 4.599145 10.896252 8.953766 7.886450 8.948013 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711542 5.130924 2.772920 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615602 2.223468 0.000000 39 H 8.329292 4.671250 2.453896 0.000000 40 H 6.537295 6.331606 4.959601 4.303347 0.000000 41 H 4.105431 4.795781 4.299968 4.959029 2.482000 42 H 2.687251 7.101648 8.496504 10.406132 8.900102 43 H 3.322580 6.073733 7.688771 9.800064 9.057604 41 42 43 41 H 0.000000 42 H 6.537958 0.000000 43 H 6.687920 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350294564 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000020 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2662. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3228 1005. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000344 -0.000000025 -0.000000020 2 9 -0.000000769 -0.000000183 0.000000360 3 9 -0.000000572 0.000000140 -0.000000050 4 8 -0.000000079 0.000000085 -0.000000122 5 1 -0.000000087 -0.000000019 0.000000027 6 7 -0.000000654 0.000000427 -0.000000475 7 7 -0.000000639 0.000000399 -0.000000384 8 7 -0.000000521 0.000000342 -0.000000396 9 7 0.000000236 -0.000000069 0.000000053 10 7 0.000001129 -0.000000421 0.000000359 11 6 -0.000000777 0.000000440 -0.000000428 12 6 -0.000000301 0.000000386 -0.000000427 13 6 -0.000000331 0.000000298 -0.000000337 14 6 -0.000000219 0.000000175 -0.000000143 15 6 -0.000000422 -0.000000037 0.000000067 16 6 -0.000000510 -0.000000045 0.000000131 17 6 -0.000000735 -0.000000102 0.000000245 18 6 -0.000000872 -0.000000103 0.000000289 19 6 -0.000000861 -0.000000010 0.000000159 20 6 -0.000000648 0.000000048 0.000000049 21 6 -0.000000092 0.000000052 -0.000000079 22 6 0.000000163 -0.000000022 0.000000035 23 6 0.000000606 -0.000000077 0.000000004 24 6 0.000000504 -0.000000139 0.000000071 25 6 0.000000626 -0.000000186 0.000000124 26 6 0.000000895 -0.000000219 0.000000120 27 6 0.000001007 -0.000000282 0.000000188 28 6 0.000000890 -0.000000305 0.000000252 29 6 0.000000649 -0.000000259 0.000000242 30 6 0.000000510 -0.000000207 0.000000176 31 6 0.000001027 -0.000000375 0.000000292 32 1 -0.000000971 0.000000476 -0.000000456 33 1 -0.000000212 0.000000362 -0.000000423 34 1 -0.000000401 -0.000000048 0.000000127 35 1 -0.000001031 -0.000000185 0.000000413 36 1 -0.000000201 0.000000071 -0.000000036 37 1 0.000000778 -0.000000099 0.000000014 38 1 0.000000983 -0.000000192 0.000000096 39 1 0.000001210 -0.000000314 0.000000198 40 1 0.000000542 -0.000000280 0.000000275 41 1 0.000000318 -0.000000168 0.000000173 42 1 -0.000000389 0.000000326 -0.000000346 43 1 -0.000000124 0.000000341 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001210 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000013 Search for a local minimum. Step number 136 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -6.82D-12 DEPred=-1.98D-12 R= 3.44D+00 Trust test= 3.44D+00 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-3.09778141D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10561 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00002 -0.00002 -3.06307 D80 0.07794 -0.00000 0.00000 -0.00002 -0.00002 0.07792 D81 0.09103 -0.00000 0.00000 -0.00002 -0.00002 0.09101 D82 -3.05117 -0.00000 0.00000 -0.00002 -0.00002 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.690001D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184802 5.343186 7.723525 2 9 0 -0.332776 7.422835 1.451167 3 9 0 2.956454 10.172031 4.812075 4 8 0 2.719896 5.928275 5.038333 5 1 0 1.770030 5.751497 5.008542 6 7 0 5.165565 6.084201 1.616188 7 7 0 4.921301 8.146244 2.518976 8 7 0 4.750162 7.190528 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100703 9.169687 15.948712 11 6 0 5.167457 7.431753 1.436022 12 6 0 4.895173 5.971178 2.902124 13 6 0 4.418461 7.541084 4.817351 14 6 0 2.919769 7.320821 5.137692 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406616 3.225046 17 6 0 0.443662 8.112374 2.303406 18 6 0 0.410586 9.510696 2.296937 19 6 0 1.250623 10.169610 3.163458 20 6 0 2.056178 9.500036 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744225 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086587 6.428557 12.150748 27 6 0 0.735334 6.902411 13.404881 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734899 9.169366 12.537026 30 6 0 1.085694 8.685215 11.287148 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361689 7.901451 0.481394 33 1 0 4.795016 5.055300 3.466189 34 1 0 1.195820 6.324222 3.179036 35 1 0 -0.316388 10.018552 1.665167 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577283 4.609405 9.956270 38 1 0 1.227733 5.360877 12.019495 39 1 0 0.600375 6.214920 14.232781 40 1 0 0.596795 10.233726 12.693956 41 1 0 1.225636 9.366190 10.455147 42 1 0 4.677846 8.588590 4.957665 43 1 0 5.001611 6.923052 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811280 7 N 6.514053 5.410070 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229006 10 N 9.355177 14.604251 11.592048 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616407 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330691 1.343365 4.104842 4.175088 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830369 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395687 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094022 4.903810 4.849484 25 C 3.994698 9.757134 7.091415 6.362677 6.285009 26 C 4.688753 10.839013 8.447847 7.314671 7.206705 27 C 6.067121 12.012617 9.458336 8.653702 8.537781 28 C 6.771413 12.215866 9.308773 9.142331 9.041469 29 C 6.317567 11.273267 8.100340 8.406858 8.332550 30 C 5.007655 10.017594 6.901952 7.022750 6.963900 31 C 8.196018 13.523871 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165825 33 H 5.002100 5.996647 5.601130 2.745878 3.466134 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159720 7.701146 5.218341 5.081489 38 H 4.401324 10.880092 8.836435 7.161362 7.042736 39 H 6.755793 12.872430 10.486159 9.439936 9.309642 40 H 7.151526 11.626070 8.227749 9.036206 8.973987 41 H 4.956442 9.342212 5.957296 6.587408 6.559564 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374483 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577736 12.911365 17 C 5.184798 4.482953 4.553412 6.620052 13.697029 18 C 5.900349 4.717794 5.056474 6.861016 13.665601 19 C 5.866121 4.240665 4.605395 6.137523 12.895295 20 C 5.215635 3.514260 3.595240 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343189 8.376691 2.437962 5.390933 26 C 11.301928 10.508401 9.462063 3.719419 4.831976 27 C 12.620210 11.729125 10.728540 4.859947 3.508643 28 C 13.029854 11.914607 11.030861 5.061413 2.592649 29 C 12.182518 10.905689 10.120754 4.213867 3.512525 30 C 10.813792 9.585573 8.770742 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785432 13.146948 35 H 6.747838 5.627424 6.073652 7.770592 14.310372 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147130 10.566956 9.435002 4.079185 5.631210 39 H 13.417767 12.633828 11.585522 5.824472 3.488062 40 H 12.681055 11.251184 10.572444 4.851354 3.494584 41 H 10.218693 8.839062 8.129404 2.461587 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998971 43 H 3.981911 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589397 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195531 5.650441 4.743410 5.855086 24 C 9.039274 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509355 10.012570 8.131285 7.303399 8.254857 27 C 12.774096 11.334874 9.365842 8.561147 9.447978 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971217 8.707083 7.933530 8.578063 30 C 10.736696 9.601393 7.367133 6.560580 7.248411 31 C 14.413016 13.184206 10.998362 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067668 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563194 5.689704 6.816542 38 H 11.481283 9.846270 8.173428 7.352793 8.398449 39 H 13.641699 12.119756 10.246307 9.451097 10.383326 40 H 12.469286 11.511965 9.159495 8.424864 8.945172 41 H 10.031183 9.057581 6.731262 5.943816 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993473 22 C 4.496929 5.669807 6.089220 5.470136 4.288867 23 C 6.443187 7.632937 8.229559 7.774557 6.664529 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851818 8.847345 9.090757 8.413259 7.412850 26 C 8.979901 10.010930 10.346697 9.736209 8.728453 27 C 10.203101 11.171027 11.414685 10.762289 9.809441 28 C 10.436159 11.302923 11.375513 10.633685 9.759844 29 C 9.488976 10.292182 10.250907 9.440881 8.607174 30 C 8.163724 9.024853 9.053236 8.259841 7.358775 31 C 11.795116 12.613641 12.624016 11.864159 11.041691 32 H 5.005561 5.248925 5.513555 5.407299 5.112090 33 H 4.298771 5.443533 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298822 8.492479 9.167835 8.784354 7.692202 38 H 9.029281 10.128568 10.602681 10.077392 9.028755 39 H 11.088516 12.080350 12.383962 11.772523 10.809199 40 H 9.900605 10.605994 10.423792 9.553114 8.808432 41 H 7.490977 8.284590 8.200096 7.335860 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992357 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644907 7.241356 8.686907 34 H 3.877925 4.602573 6.254225 6.589411 7.958677 35 H 6.017403 7.071569 9.156894 8.892205 9.919480 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240924 5.406960 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762913 13.980270 12.975094 11.647436 33 H 9.542528 10.893597 11.451542 10.755936 9.386307 34 H 8.972983 10.252524 10.626292 9.791795 8.445584 35 H 11.171562 12.191692 12.097090 10.955530 9.814588 36 H 6.257557 7.326546 7.312980 6.216655 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324861 9.473229 9.583814 8.563342 7.278409 43 H 7.728786 8.978040 9.337703 8.526204 7.202055 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012835 5.207629 3.827118 0.000000 35 H 13.300731 6.174463 7.348741 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001214 10.079049 38 H 4.580096 12.516864 9.272428 8.892849 11.458200 39 H 2.671814 14.649749 11.612891 11.070310 13.162560 40 H 2.675402 13.315044 11.383885 10.304210 11.068622 41 H 4.599145 10.896245 8.953758 7.886460 8.948026 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537291 6.331608 4.959601 4.303347 0.000000 41 H 4.105426 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496520 10.406144 8.900092 43 H 3.322580 6.073736 7.688791 9.800079 9.057592 41 42 43 41 H 0.000000 42 H 6.537945 0.000000 43 H 6.687905 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350518739 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000019 -0.000011 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2374 1513. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1788. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2854 1377. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000391 -0.000000006 -0.000000056 2 9 -0.000000768 -0.000000174 0.000000361 3 9 -0.000000614 0.000000118 -0.000000083 4 8 -0.000000080 0.000000109 -0.000000103 5 1 -0.000000057 0.000000002 0.000000020 6 7 -0.000000547 0.000000446 -0.000000449 7 7 -0.000000750 0.000000390 -0.000000396 8 7 -0.000000398 0.000000366 -0.000000361 9 7 0.000000261 -0.000000062 0.000000056 10 7 0.000001130 -0.000000422 0.000000359 11 6 -0.000000772 0.000000434 -0.000000447 12 6 -0.000000481 0.000000376 -0.000000431 13 6 -0.000000267 0.000000288 -0.000000326 14 6 -0.000000229 0.000000049 -0.000000102 15 6 -0.000000491 0.000000101 0.000000005 16 6 -0.000000525 -0.000000040 0.000000129 17 6 -0.000000722 -0.000000114 0.000000266 18 6 -0.000000891 -0.000000121 0.000000291 19 6 -0.000000812 -0.000000060 0.000000196 20 6 -0.000000613 0.000000048 0.000000055 21 6 -0.000000088 0.000000059 -0.000000034 22 6 0.000000142 -0.000000006 -0.000000055 23 6 0.000000575 -0.000000094 0.000000038 24 6 0.000000486 -0.000000104 0.000000052 25 6 0.000000643 -0.000000177 0.000000122 26 6 0.000000885 -0.000000213 0.000000140 27 6 0.000001027 -0.000000286 0.000000194 28 6 0.000000892 -0.000000305 0.000000242 29 6 0.000000627 -0.000000268 0.000000228 30 6 0.000000511 -0.000000204 0.000000177 31 6 0.000001020 -0.000000365 0.000000318 32 1 -0.000000961 0.000000482 -0.000000457 33 1 -0.000000214 0.000000357 -0.000000430 34 1 -0.000000392 -0.000000035 0.000000109 35 1 -0.000001032 -0.000000179 0.000000397 36 1 -0.000000187 0.000000048 -0.000000035 37 1 0.000000776 -0.000000133 0.000000037 38 1 0.000000995 -0.000000203 0.000000094 39 1 0.000001217 -0.000000309 0.000000204 40 1 0.000000537 -0.000000285 0.000000277 41 1 0.000000309 -0.000000172 0.000000165 42 1 -0.000000401 0.000000318 -0.000000343 43 1 -0.000000132 0.000000347 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001217 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000010 Search for a local minimum. Step number 137 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -5.00D-12 DEPred=-1.69D-12 R= 2.96D+00 Trust test= 2.96D+00 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.98110961D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 0.00000 0.00000 -0.00000 -0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00002 0.00002 -3.06305 D80 0.07792 0.00000 0.00000 0.00002 0.00002 0.07793 D81 0.09101 0.00000 0.00000 0.00002 0.00002 0.09103 D82 -3.05119 0.00000 0.00000 0.00002 0.00002 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.000405D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184797 5.343186 7.723524 2 9 0 -0.332773 7.422843 1.451163 3 9 0 2.956458 10.172030 4.812076 4 8 0 2.719890 5.928275 5.038333 5 1 0 1.770024 5.751499 5.008541 6 7 0 5.165563 6.084198 1.616189 7 7 0 4.921303 8.146240 2.518979 8 7 0 4.750161 7.190524 3.460049 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100701 9.169686 15.948713 11 6 0 5.167459 7.431750 1.436024 12 6 0 4.895169 5.971174 2.902125 13 6 0 4.418460 7.541079 4.817353 14 6 0 2.919766 7.320820 5.137692 15 6 0 2.017159 8.107177 4.122114 16 6 0 1.204390 7.406620 3.225044 17 6 0 0.443665 8.112380 2.303403 18 6 0 0.410593 9.510702 2.296935 19 6 0 1.250631 10.169614 3.163457 20 6 0 2.056182 9.500037 4.038300 21 6 0 2.568444 7.838158 6.474820 22 6 0 2.205173 7.114602 7.599463 23 6 0 1.744221 5.491290 9.353241 24 6 0 1.633763 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086607 6.428558 12.150752 27 6 0 0.735354 6.902412 13.404886 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734881 9.169364 12.537022 30 6 0 1.085675 8.685213 11.287144 31 6 0 0.194129 8.770668 14.897387 32 1 0 5.361694 7.901448 0.481396 33 1 0 4.795008 5.055296 3.466188 34 1 0 1.195818 6.324226 3.179034 35 1 0 -0.316378 10.018560 1.665163 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577277 4.609406 9.956269 38 1 0 1.227769 5.360880 12.019503 39 1 0 0.600410 6.214923 14.232789 40 1 0 0.596762 10.233722 12.693949 41 1 0 1.225603 9.366187 10.455140 42 1 0 4.677847 8.588585 4.957668 43 1 0 5.001608 6.923046 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071467 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836199 5.661352 5.639522 4.209121 4.811281 7 N 6.514052 5.410069 3.636307 4.014066 4.675817 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636036 4.766688 4.205559 4.229006 10 N 9.355177 14.604256 11.592049 11.725992 11.613397 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566541 5.616405 5.005367 3.049108 3.775153 13 C 4.273853 5.824038 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045322 2.347293 3.638119 2.787519 2.498044 17 C 6.330694 1.343365 4.104842 4.175088 3.827631 18 C 7.068512 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395692 6.633327 4.445370 4.352562 24 C 2.561587 8.533878 6.094022 4.903810 4.849485 25 C 3.994698 9.757138 7.091415 6.362677 6.285009 26 C 4.688753 10.839025 8.447846 7.314671 7.206709 27 C 6.067120 12.012629 9.458335 8.653702 8.537785 28 C 6.771412 12.215871 9.308773 9.142331 9.041470 29 C 6.317567 11.273264 8.100342 8.406858 8.332547 30 C 5.007654 10.017590 6.901954 7.022750 6.963898 31 C 8.196017 13.523875 10.550250 10.566911 10.458877 32 H 8.311787 5.796245 5.449356 5.624785 6.165826 33 H 5.002099 5.996645 5.601130 2.745878 3.466134 34 H 4.753200 2.555207 4.535667 2.436507 2.001206 35 H 8.051009 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159725 7.701147 5.218341 5.081491 38 H 4.401324 10.880110 8.836433 7.161362 7.042742 39 H 6.755793 12.872446 10.486158 9.439936 9.309647 40 H 7.151526 11.626062 8.227752 9.036206 8.973983 41 H 4.956442 9.342201 5.957299 6.587408 6.559558 42 H 4.939421 6.225821 2.343432 3.304141 4.062891 43 H 3.918031 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061621 16 C 4.475278 3.854998 3.560115 5.577738 12.911368 17 C 5.184796 4.482952 4.553411 6.620054 13.697033 18 C 5.900347 4.717792 5.056473 6.861018 13.665605 19 C 5.866120 4.240663 4.605394 6.137525 12.895299 20 C 5.215634 3.514259 3.595240 5.044302 12.108642 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990604 6.830283 2.306854 7.773969 24 C 8.884562 8.037238 7.014761 1.343506 6.862568 25 C 10.305960 9.343187 8.376690 2.437962 5.390933 26 C 11.301925 10.508396 9.462058 3.719418 4.831976 27 C 12.620207 11.729120 10.728535 4.859947 3.508643 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182520 10.905691 10.120756 4.213868 3.512525 30 C 10.813794 9.585575 8.770745 2.828773 4.834504 31 C 14.433381 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273052 4.199362 3.669168 5.785433 13.146951 35 H 6.747836 5.627422 6.073650 7.770595 14.310378 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198247 8.888475 7.676603 3.343991 7.714995 38 H 11.147124 10.566948 9.434993 4.079184 5.631210 39 H 13.417761 12.633822 11.585515 5.824472 3.488062 40 H 12.681059 11.251189 10.572449 4.851355 3.494584 41 H 10.218699 8.839068 8.129410 2.461588 5.654825 42 H 4.204201 2.490410 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262222 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621120 23 C 8.841169 7.195531 5.650440 4.743410 5.855087 24 C 9.039273 7.619399 5.695112 4.798117 5.768093 25 C 10.400923 9.043797 7.012342 6.164793 7.039775 26 C 11.509351 10.012565 8.131279 7.303398 8.254860 27 C 12.774092 11.334870 9.365837 8.561146 9.447981 28 C 13.040302 11.776568 9.626636 8.842445 9.595782 29 C 12.078874 10.971220 8.707086 7.933531 8.578062 30 C 10.736699 9.601396 7.367136 6.560581 7.248410 31 C 14.413015 13.184205 10.998361 10.236347 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067665 6.713541 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563192 5.689704 6.816543 38 H 11.481276 9.846262 8.173417 7.352791 8.398454 39 H 13.641694 12.119750 10.246299 9.451096 10.383331 40 H 12.469290 11.511969 9.159501 8.424866 8.945171 41 H 10.031188 9.057586 6.731270 5.943817 6.505297 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089222 5.470137 4.288867 23 C 6.443190 7.632940 8.229562 7.774560 6.664531 24 C 6.548692 7.633812 7.999291 7.380099 6.304284 25 C 7.851820 8.847348 9.090761 8.413262 7.412852 26 C 8.979908 10.010940 10.346706 9.736215 8.728456 27 C 10.203108 11.171036 11.414694 10.762295 9.809444 28 C 10.436161 11.302927 11.375517 10.633688 9.759846 29 C 9.488974 10.292180 10.250905 9.440880 8.607175 30 C 8.163722 9.024850 9.053234 8.259840 7.358775 31 C 11.795119 12.613645 12.624021 11.864163 11.041693 32 H 5.005561 5.248924 5.513554 5.407297 5.112089 33 H 4.298770 5.443530 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298825 8.492483 9.167839 8.784356 7.692203 38 H 9.029291 10.128582 10.602695 10.077400 9.028759 39 H 11.088525 12.080363 12.383974 11.772531 10.809203 40 H 9.900600 10.605988 10.423786 9.553111 8.808431 41 H 7.490970 8.284580 8.200088 7.335855 6.471755 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161621 3.791413 2.479558 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644906 7.241355 8.686906 34 H 3.877925 4.602574 6.254228 6.589413 7.958680 35 H 6.017404 7.071571 9.156898 8.892210 9.919485 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219150 4.854649 2.718949 2.747662 2.166344 39 H 8.166648 6.883727 5.063788 4.656661 3.406818 40 H 6.950095 6.186249 5.913346 4.627141 3.406991 41 H 4.470016 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125395 5.930431 7.121786 43 H 2.774476 3.498904 5.240922 5.406958 6.719445 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514777 13.762910 13.980269 12.975096 11.647438 33 H 9.542523 10.893593 11.451541 10.755939 9.386310 34 H 8.972990 10.252531 10.626295 9.791793 8.445582 35 H 11.171574 12.191703 12.097096 10.955528 9.814586 36 H 6.257555 7.326545 7.312980 6.216656 4.919297 37 H 2.892374 4.226071 5.273718 5.306895 4.315681 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324854 9.473222 9.583812 8.563346 7.278414 43 H 7.728777 8.978032 9.337701 8.526209 7.202060 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012837 5.207629 3.827116 0.000000 35 H 13.300737 6.174461 7.348739 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833237 37 H 6.606349 10.720661 7.257669 7.001217 10.079054 38 H 4.580096 12.516858 9.272420 8.892860 11.458217 39 H 2.671814 14.649744 11.612885 11.070320 13.162575 40 H 2.675402 13.315049 11.383890 10.304205 11.068615 41 H 4.599145 10.896250 8.953764 7.886453 8.948016 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711543 5.130924 2.772920 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615603 2.223467 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537294 6.331606 4.959601 4.303347 0.000000 41 H 4.105429 4.795781 4.299968 4.959029 2.482000 42 H 2.687251 7.101649 8.496507 10.406135 8.900100 43 H 3.322580 6.073733 7.688776 9.800067 9.057601 41 42 43 41 H 0.000000 42 H 6.537955 0.000000 43 H 6.687916 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350308966 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000015 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1738 545. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2512 1716. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000353 -0.000000020 -0.000000032 2 9 -0.000000770 -0.000000182 0.000000360 3 9 -0.000000574 0.000000139 -0.000000051 4 8 -0.000000084 0.000000092 -0.000000118 5 1 -0.000000081 -0.000000019 0.000000025 6 7 -0.000000637 0.000000431 -0.000000469 7 7 -0.000000657 0.000000398 -0.000000386 8 7 -0.000000499 0.000000346 -0.000000393 9 7 0.000000243 -0.000000064 0.000000039 10 7 0.000001130 -0.000000422 0.000000357 11 6 -0.000000776 0.000000439 -0.000000430 12 6 -0.000000331 0.000000383 -0.000000428 13 6 -0.000000323 0.000000297 -0.000000330 14 6 -0.000000221 0.000000165 -0.000000135 15 6 -0.000000437 -0.000000020 0.000000055 16 6 -0.000000506 -0.000000040 0.000000137 17 6 -0.000000730 -0.000000100 0.000000250 18 6 -0.000000875 -0.000000103 0.000000291 19 6 -0.000000855 -0.000000023 0.000000161 20 6 -0.000000650 0.000000040 0.000000046 21 6 -0.000000092 0.000000052 -0.000000069 22 6 0.000000162 -0.000000013 0.000000018 23 6 0.000000601 -0.000000088 0.000000009 24 6 0.000000502 -0.000000126 0.000000069 25 6 0.000000628 -0.000000181 0.000000128 26 6 0.000000893 -0.000000221 0.000000128 27 6 0.000001009 -0.000000278 0.000000193 28 6 0.000000890 -0.000000304 0.000000251 29 6 0.000000644 -0.000000262 0.000000243 30 6 0.000000509 -0.000000202 0.000000176 31 6 0.000001027 -0.000000374 0.000000293 32 1 -0.000000969 0.000000477 -0.000000456 33 1 -0.000000212 0.000000363 -0.000000425 34 1 -0.000000400 -0.000000044 0.000000124 35 1 -0.000001031 -0.000000186 0.000000412 36 1 -0.000000198 0.000000061 -0.000000036 37 1 0.000000776 -0.000000112 0.000000022 38 1 0.000000985 -0.000000197 0.000000095 39 1 0.000001212 -0.000000313 0.000000198 40 1 0.000000542 -0.000000282 0.000000274 41 1 0.000000317 -0.000000170 0.000000171 42 1 -0.000000390 0.000000322 -0.000000347 43 1 -0.000000125 0.000000343 -0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001212 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000009 Search for a local minimum. Step number 138 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -3.32D-11 DEPred=-1.00D-12 R= 3.32D+01 Trust test= 3.32D+01 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.48713453D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00002 -0.00002 -3.06307 D80 0.07793 -0.00000 0.00000 -0.00002 -0.00002 0.07792 D81 0.09103 -0.00000 0.00000 -0.00002 -0.00002 0.09101 D82 -3.05117 -0.00000 0.00000 -0.00002 -0.00002 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.115181D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184801 5.343186 7.723525 2 9 0 -0.332775 7.422836 1.451167 3 9 0 2.956454 10.172031 4.812075 4 8 0 2.719895 5.928275 5.038333 5 1 0 1.770029 5.751497 5.008542 6 7 0 5.165565 6.084201 1.616188 7 7 0 4.921301 8.146244 2.518977 8 7 0 4.750162 7.190527 3.460048 9 7 0 1.883257 7.714276 8.752760 10 7 0 -0.100703 9.169687 15.948712 11 6 0 5.167457 7.431753 1.436022 12 6 0 4.895173 5.971178 2.902124 13 6 0 4.418461 7.541083 4.817352 14 6 0 2.919768 7.320821 5.137692 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406616 3.225046 17 6 0 0.443662 8.112374 2.303406 18 6 0 0.410586 9.510696 2.296937 19 6 0 1.250624 10.169610 3.163458 20 6 0 2.056178 9.500036 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744225 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086589 6.428557 12.150748 27 6 0 0.735335 6.902411 13.404882 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734897 9.169365 12.537025 30 6 0 1.085692 8.685215 11.287148 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361690 7.901451 0.481394 33 1 0 4.795015 5.055299 3.466189 34 1 0 1.195820 6.324223 3.179036 35 1 0 -0.316387 10.018553 1.665167 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577283 4.609405 9.956270 38 1 0 1.227736 5.360877 12.019496 39 1 0 0.600378 6.214920 14.232781 40 1 0 0.596792 10.233726 12.693955 41 1 0 1.225633 9.366190 10.455147 42 1 0 4.677846 8.588590 4.957666 43 1 0 5.001611 6.923052 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661353 5.639523 4.209120 4.811281 7 N 6.514053 5.410069 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229006 10 N 9.355177 14.604252 11.592048 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616407 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330692 1.343365 4.104842 4.175088 3.827630 18 C 7.068510 2.372146 3.639330 5.067731 4.830369 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395688 6.633327 4.445370 4.352561 24 C 2.561587 8.533875 6.094022 4.903810 4.849484 25 C 3.994698 9.757134 7.091415 6.362677 6.285009 26 C 4.688753 10.839014 8.447847 7.314671 7.206706 27 C 6.067121 12.012619 9.458336 8.653702 8.537782 28 C 6.771413 12.215867 9.308773 9.142331 9.041470 29 C 6.317567 11.273267 8.100340 8.406858 8.332549 30 C 5.007655 10.017593 6.901952 7.022750 6.963900 31 C 8.196018 13.523871 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165825 33 H 5.002100 5.996647 5.601130 2.745878 3.466134 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051006 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159721 7.701147 5.218341 5.081489 38 H 4.401324 10.880094 8.836435 7.161362 7.042736 39 H 6.755793 12.872432 10.486159 9.439936 9.309642 40 H 7.151526 11.626070 8.227749 9.036206 8.973986 41 H 4.956442 9.342211 5.957296 6.587408 6.559563 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918033 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684516 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854998 3.560116 5.577736 12.911365 17 C 5.184797 4.482953 4.553412 6.620052 13.697030 18 C 5.900349 4.717793 5.056474 6.861016 13.665601 19 C 5.866121 4.240664 4.605395 6.137523 12.895296 20 C 5.215634 3.514260 3.595240 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990604 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301928 10.508400 9.462063 3.719418 4.831976 27 C 12.620210 11.729124 10.728539 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182518 10.905689 10.120754 4.213867 3.512525 30 C 10.813792 9.585573 8.770742 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785432 13.146949 35 H 6.747838 5.627424 6.073651 7.770593 14.310372 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147130 10.566955 9.435001 4.079185 5.631210 39 H 13.417766 12.633828 11.585521 5.824472 3.488062 40 H 12.681055 11.251184 10.572444 4.851354 3.494584 41 H 10.218694 8.839062 8.129404 2.461587 5.654825 42 H 4.204201 2.490411 2.050041 4.793422 11.998971 43 H 3.981910 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589397 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195531 5.650441 4.743410 5.855086 24 C 9.039274 7.619399 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509354 10.012569 8.131285 7.303399 8.254857 27 C 12.774095 11.334874 9.365842 8.561147 9.447978 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971217 8.707084 7.933530 8.578063 30 C 10.736697 9.601394 7.367133 6.560580 7.248411 31 C 14.413016 13.184205 10.998362 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067667 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689704 6.816542 38 H 11.481282 9.846269 8.173427 7.352793 8.398450 39 H 13.641699 12.119755 10.246306 9.451097 10.383327 40 H 12.469286 11.511965 9.159496 8.424864 8.945172 41 H 10.031183 9.057581 6.731263 5.943816 6.505299 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993474 22 C 4.496929 5.669807 6.089220 5.470136 4.288867 23 C 6.443188 7.632937 8.229559 7.774557 6.664530 24 C 6.548689 7.633809 7.999288 7.380097 6.304283 25 C 7.851818 8.847345 9.090758 8.413259 7.412850 26 C 8.979901 10.010931 10.346698 9.736209 8.728453 27 C 10.203102 11.171028 11.414686 10.762289 9.809441 28 C 10.436159 11.302924 11.375514 10.633685 9.759845 29 C 9.488976 10.292182 10.250907 9.440881 8.607175 30 C 8.163724 9.024853 9.053236 8.259841 7.358775 31 C 11.795117 12.613642 12.624017 11.864159 11.041691 32 H 5.005561 5.248925 5.513555 5.407298 5.112090 33 H 4.298771 5.443533 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861631 3.898282 2.685515 37 H 7.298822 8.492480 9.167835 8.784354 7.692202 38 H 9.029282 10.128569 10.602682 10.077392 9.028756 39 H 11.088517 12.080352 12.383963 11.772524 10.809199 40 H 9.900604 10.605994 10.423792 9.553114 8.808432 41 H 7.490977 8.284589 8.200095 7.335859 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644907 7.241356 8.686907 34 H 3.877925 4.602573 6.254225 6.589411 7.958677 35 H 6.017404 7.071569 9.156895 8.892206 9.919480 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766175 4.061771 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240924 5.406960 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514780 13.762913 13.980270 12.975094 11.647436 33 H 9.542527 10.893596 11.451542 10.755937 9.386307 34 H 8.972983 10.252525 10.626293 9.791795 8.445584 35 H 11.171563 12.191693 12.097091 10.955529 9.814588 36 H 6.257557 7.326546 7.312980 6.216655 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324860 9.473228 9.583813 8.563342 7.278410 43 H 7.728785 8.978039 9.337702 8.526205 7.202055 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012835 5.207629 3.827118 0.000000 35 H 13.300732 6.174463 7.348741 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001215 10.079050 38 H 4.580096 12.516864 9.272428 8.892850 11.458202 39 H 2.671814 14.649749 11.612890 11.070311 13.162561 40 H 2.675402 13.315045 11.383885 10.304210 11.068621 41 H 4.599145 10.896246 8.953759 7.886459 8.948025 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223464 0.000000 39 H 8.329294 4.671250 2.453895 0.000000 40 H 6.537292 6.331608 4.959601 4.303347 0.000000 41 H 4.105426 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496519 10.406144 8.900093 43 H 3.322580 6.073736 7.688789 9.800078 9.057593 41 42 43 41 H 0.000000 42 H 6.537946 0.000000 43 H 6.687906 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350470959 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000013 -0.000008 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3202 1092. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 897 532. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000422 -0.000000053 -0.000000185 2 9 -0.000000727 -0.000000121 0.000000420 3 9 -0.000000580 0.000000126 -0.000000075 4 8 -0.000000012 0.000000141 -0.000000113 5 1 -0.000000132 -0.000000028 0.000000033 6 7 -0.000000569 0.000000453 -0.000000453 7 7 -0.000000738 0.000000382 -0.000000411 8 7 -0.000000406 0.000000380 -0.000000382 9 7 0.000000252 0.000000153 0.000000065 10 7 0.000001123 -0.000000412 0.000000383 11 6 -0.000000769 0.000000448 -0.000000431 12 6 -0.000000448 0.000000377 -0.000000444 13 6 -0.000000335 0.000000281 -0.000000355 14 6 -0.000000165 0.000000129 -0.000000267 15 6 -0.000000570 0.000000142 -0.000000068 16 6 -0.000000525 -0.000000034 0.000000141 17 6 -0.000000667 0.000000079 0.000000274 18 6 -0.000000709 0.000000218 0.000000508 19 6 -0.000000934 -0.000000928 0.000000058 20 6 -0.000000809 0.000000326 -0.000000100 21 6 -0.000000022 0.000000089 -0.000000203 22 6 0.000000111 -0.000000115 0.000000018 23 6 0.000000555 -0.000000155 0.000000136 24 6 0.000000473 -0.000000200 0.000000147 25 6 0.000000633 -0.000000159 0.000000139 26 6 0.000000883 -0.000000232 0.000000158 27 6 0.000001029 -0.000000324 0.000000198 28 6 0.000000890 -0.000000303 0.000000246 29 6 0.000000628 -0.000000231 0.000000213 30 6 0.000000515 -0.000000187 0.000000159 31 6 0.000001006 -0.000000347 0.000000367 32 1 -0.000000963 0.000000472 -0.000000443 33 1 -0.000000216 0.000000342 -0.000000419 34 1 -0.000000393 -0.000000031 0.000000115 35 1 -0.000000956 -0.000000271 0.000000473 36 1 -0.000000194 0.000000133 -0.000000006 37 1 0.000000758 -0.000000208 0.000000085 38 1 0.000001015 -0.000000241 0.000000088 39 1 0.000001227 -0.000000325 0.000000232 40 1 0.000000518 -0.000000257 0.000000280 41 1 0.000000301 -0.000000151 0.000000130 42 1 -0.000000398 0.000000326 -0.000000330 43 1 -0.000000104 0.000000316 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001227 RMS 0.000000444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000624 RMS 0.000000076 Search for a local minimum. Step number 139 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 Trust test= 0.00D+00 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-4.04261991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 -0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15321 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10037 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00001 -0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08221 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10561 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00005 0.00005 -3.06302 D80 0.07792 0.00000 0.00000 0.00005 0.00005 0.07797 D81 0.09101 0.00000 0.00000 0.00005 0.00005 0.09107 D82 -3.05119 0.00000 0.00000 0.00005 0.00005 -3.05113 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00068 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.046118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184787 5.343185 7.723522 2 9 0 -0.332770 7.422864 1.451158 3 9 0 2.956471 10.172030 4.812077 4 8 0 2.719880 5.928275 5.038330 5 1 0 1.770012 5.751504 5.008540 6 7 0 5.165560 6.084188 1.616191 7 7 0 4.921306 8.146231 2.518981 8 7 0 4.750159 7.190514 3.460051 9 7 0 1.883254 7.714275 8.752760 10 7 0 -0.100701 9.169685 15.948714 11 6 0 5.167461 7.431740 1.436026 12 6 0 4.895163 5.971165 2.902126 13 6 0 4.418458 7.541071 4.817354 14 6 0 2.919763 7.320819 5.137691 15 6 0 2.017161 8.107182 4.122113 16 6 0 1.204389 7.406630 3.225041 17 6 0 0.443670 8.112396 2.303399 18 6 0 0.410605 9.510717 2.296932 19 6 0 1.250645 10.169622 3.163456 20 6 0 2.056192 9.500042 4.038300 21 6 0 2.568442 7.838158 6.474820 22 6 0 2.205168 7.114601 7.599463 23 6 0 1.744215 5.491289 9.353240 24 6 0 1.633761 6.831452 9.734283 25 6 0 1.264324 7.310650 11.076050 26 6 0 1.086648 6.428561 12.150763 27 6 0 0.735395 6.902415 13.404897 28 6 0 0.556610 8.278246 13.604550 29 6 0 0.734840 9.169359 12.537013 30 6 0 1.085635 8.685209 11.287135 31 6 0 0.194129 8.770667 14.897388 32 1 0 5.361699 7.901438 0.481399 33 1 0 4.794998 5.055286 3.466189 34 1 0 1.195812 6.324237 3.179030 35 1 0 -0.316362 10.018580 1.665160 36 1 0 2.580952 8.914991 6.606244 37 1 0 1.577265 4.609405 9.956268 38 1 0 1.227845 5.360887 12.019521 39 1 0 0.600485 6.214929 14.232808 40 1 0 0.596689 10.233715 12.693933 41 1 0 1.225531 9.366180 10.455123 42 1 0 4.677851 8.588575 4.957671 43 1 0 5.001601 6.923033 5.505286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071472 0.000000 3 F 5.691200 5.447275 0.000000 4 O 2.799806 4.941687 4.256362 0.000000 5 H 2.776669 4.457590 4.581193 0.966635 0.000000 6 N 6.836197 5.661354 5.639523 4.209120 4.811284 7 N 6.514050 5.410067 3.636307 4.014065 4.675818 8 N 5.307631 5.470449 3.732925 2.864654 3.653744 9 N 2.602369 7.636039 4.766690 4.205560 4.229004 10 N 9.355177 14.604260 11.592053 11.725993 11.613395 11 C 7.265742 5.500259 4.878052 4.607347 5.208522 12 C 5.566539 5.616407 5.005369 3.049109 3.775156 13 C 4.273850 5.824038 3.009881 2.352681 3.202087 14 C 3.337327 4.917308 2.869978 1.410321 1.949707 15 C 4.542899 3.622771 2.371066 2.465948 2.529042 16 C 5.045327 2.347293 3.638119 2.787519 2.498047 17 C 6.330699 1.343365 4.104842 4.175087 3.827633 18 C 7.068517 2.372146 3.639330 5.067731 4.830371 19 C 6.705321 3.603311 2.372298 4.864445 4.815999 20 C 5.556695 4.088413 1.364112 3.768031 3.882628 21 C 2.816263 5.816071 2.891754 2.394595 2.672375 22 C 1.775872 6.658664 4.204978 2.869094 2.959776 23 C 1.694703 8.395699 6.633330 4.445372 4.352562 24 C 2.561587 8.533884 6.094024 4.903811 4.849484 25 C 3.994698 9.757144 7.091418 6.362678 6.285008 26 C 4.688754 10.839047 8.447846 7.314673 7.206715 27 C 6.067121 12.012649 9.458336 8.653703 8.537789 28 C 6.771412 12.215875 9.308777 9.142331 9.041468 29 C 6.317567 11.273253 8.100347 8.406858 8.332540 30 C 5.007654 10.017577 6.901959 7.022750 6.963889 31 C 8.196017 13.523879 10.550253 10.566912 10.458875 32 H 8.311785 5.796244 5.449357 5.624784 6.165828 33 H 5.002097 5.996648 5.601131 2.745879 3.466137 34 H 4.753204 2.555208 4.535667 2.436507 2.001209 35 H 8.051014 2.604575 4.542914 6.109634 5.808535 36 H 3.763384 6.106647 2.222655 3.376111 3.635647 37 H 2.427482 9.159732 7.701150 5.218343 5.081491 38 H 4.401325 10.880146 8.836430 7.161364 7.042754 39 H 6.755794 12.872477 10.486157 9.439939 9.309655 40 H 7.151525 11.626039 8.227759 9.036205 8.973971 41 H 4.956441 9.342172 5.957308 6.587406 6.559543 42 H 4.939418 6.225821 2.343433 3.304141 4.062891 43 H 3.918027 6.718728 3.901164 2.532557 3.473097 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948118 6.042040 0.000000 10 N 15.578030 14.374483 13.543067 7.605002 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781254 11.376279 15 C 4.503839 3.317471 2.957682 4.649215 12.061623 16 C 4.475280 3.854997 3.560115 5.577740 12.911370 17 C 5.184798 4.482950 4.553412 6.620058 13.697037 18 C 5.900349 4.717791 5.056473 6.861022 13.665610 19 C 5.866120 4.240662 4.605394 6.137528 12.895303 20 C 5.215635 3.514259 3.595240 5.044305 12.108645 21 C 5.781670 4.612975 3.777322 2.381983 9.932370 22 C 6.754644 5.852603 4.859781 1.339154 8.902270 23 C 8.480511 7.990602 6.830282 2.306854 7.773969 24 C 8.884561 8.037237 7.014759 1.343506 6.862569 25 C 10.305959 9.343187 8.376689 2.437963 5.390933 26 C 11.301917 10.508388 9.462049 3.719417 4.831976 27 C 12.620200 11.729113 10.728527 4.859946 3.508643 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182525 10.905698 10.120764 4.213869 3.512525 30 C 10.813800 9.585583 8.770753 2.828774 4.834504 31 C 14.433381 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273054 4.199361 3.669168 5.785435 13.146953 35 H 6.747838 5.627421 6.073651 7.770599 14.310383 36 H 6.292398 4.772208 4.192590 2.556567 9.723060 37 H 9.198246 8.888475 7.676602 3.343991 7.714994 38 H 11.147109 10.566932 9.434976 4.079182 5.631211 39 H 13.417751 12.633811 11.585502 5.824471 3.488062 40 H 12.681069 11.251202 10.572462 4.851357 3.494584 41 H 10.218710 8.839083 8.129426 2.461591 5.654825 42 H 4.204201 2.490411 2.050041 4.793420 11.998970 43 H 3.981910 3.228108 2.077921 4.571241 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521894 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563215 1.569859 0.000000 16 C 4.348234 3.973241 3.589397 2.570623 1.398610 17 C 4.850756 4.975855 4.737649 3.845886 2.404916 18 C 5.262223 5.745081 5.127857 4.377378 2.807529 19 C 5.081482 5.565775 4.436181 3.846978 2.400048 20 C 4.552988 4.669435 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431361 22 C 6.845707 5.532494 3.580594 2.571670 3.621122 23 C 8.841167 7.195529 5.650437 4.743411 5.855091 24 C 9.039272 7.619397 5.695111 4.798118 5.768096 25 C 10.400923 9.043796 7.012341 6.164794 7.039778 26 C 11.509344 10.012557 8.131268 7.303397 8.254868 27 C 12.774086 11.334862 9.365828 8.561146 9.447988 28 C 13.040302 11.776568 9.626635 8.842446 9.595784 29 C 12.078881 10.971225 8.707095 7.933533 8.578060 30 C 10.736705 9.601402 7.367145 6.560583 7.248407 31 C 14.413016 13.184204 10.998361 10.236348 10.948526 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382761 4.178598 34 H 4.476452 3.726464 3.814477 2.793124 2.177823 35 H 6.067666 6.713542 6.204265 5.459752 3.890423 36 H 5.968351 5.267084 2.909332 2.193815 2.672325 37 H 9.666933 7.913517 6.563191 5.689705 6.816547 38 H 11.481262 9.846246 8.173397 7.352789 8.398465 39 H 13.641684 12.119738 10.246284 9.451095 10.383340 40 H 12.469301 11.511980 9.159516 8.424869 8.945165 41 H 10.031201 9.057599 6.731289 5.943821 6.505288 42 H 3.738980 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764065 2.371305 1.375022 0.000000 20 C 2.401943 2.745118 2.395920 1.364769 0.000000 21 C 3.550763 4.689415 4.990838 4.258808 2.993474 22 C 4.496933 5.669811 6.089225 5.470139 4.288869 23 C 6.443196 7.632947 8.229569 7.774564 6.664535 24 C 6.548696 7.633817 7.999297 7.380103 6.304287 25 C 7.851824 8.847354 9.090767 8.413266 7.412855 26 C 8.979922 10.010959 10.346724 9.736227 8.728463 27 C 10.203120 11.171053 11.414711 10.762307 9.809450 28 C 10.436164 11.302931 11.375522 10.633693 9.759849 29 C 9.488968 10.292172 10.250898 9.440877 8.607174 30 C 8.163714 9.024841 9.053225 8.259835 7.358774 31 C 11.795122 12.613649 12.624026 11.864167 11.041696 32 H 5.005560 5.248924 5.513554 5.407296 5.112090 33 H 4.298772 5.443533 6.359319 6.229809 5.252069 34 H 1.083405 2.128369 3.398279 3.845808 3.400638 35 H 3.401205 2.149078 1.088826 2.173296 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685516 37 H 7.298830 8.492490 9.167845 8.784361 7.692207 38 H 9.029313 10.128611 10.602722 10.077418 9.028769 39 H 11.088543 12.080388 12.383998 11.772547 10.809211 40 H 9.900587 10.605970 10.423769 9.553102 8.808428 41 H 7.490953 8.284557 8.200066 7.335841 6.471749 42 H 4.057577 5.019979 5.112657 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485816 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804267 2.433795 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736673 3.022748 2.510185 1.401663 27 C 7.229222 5.992356 4.407371 3.779617 2.422798 28 C 7.421199 6.335052 5.220265 4.269945 2.798287 29 C 6.471814 5.546467 4.968244 3.758878 2.422719 30 C 5.106329 4.161622 3.791412 2.479558 1.402105 31 C 8.800374 7.748971 6.625305 5.700066 4.228427 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664095 5.294521 6.644904 7.241353 8.686904 34 H 3.877925 4.602576 6.254233 6.589417 7.958683 35 H 6.017405 7.071573 9.156905 8.892216 9.919491 36 H 1.084896 2.090239 4.468541 3.875943 4.928142 37 H 4.850542 3.496399 1.081311 2.233823 2.940845 38 H 6.219147 4.854647 2.718952 2.747662 2.166344 39 H 8.166646 6.883727 5.063789 4.656661 3.406818 40 H 6.950098 6.186251 5.913345 4.627141 3.406991 41 H 4.470020 3.766178 4.061769 2.666666 2.147617 42 H 2.704528 3.907150 6.125392 5.930429 7.121785 43 H 2.774475 3.498901 5.240917 5.406954 6.719441 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427398 1.401957 0.000000 30 C 2.416260 2.790329 2.411617 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454118 3.719679 32 H 12.514771 13.762905 13.980270 12.975102 11.647444 33 H 9.542514 10.893585 11.451540 10.755944 9.386316 34 H 8.973004 10.252543 10.626297 9.791786 8.445573 35 H 11.171595 12.191723 12.097101 10.955518 9.814575 36 H 6.257553 7.326543 7.312981 6.216660 4.919301 37 H 2.892377 4.226072 5.273717 5.306892 4.315679 38 H 1.084938 2.130278 3.387308 3.874960 3.407012 39 H 2.148699 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398521 2.147971 1.084222 42 H 8.324841 9.473211 9.583811 8.563356 7.278425 43 H 7.728760 8.978017 9.337699 8.526219 7.202072 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012839 5.207628 3.827119 0.000000 35 H 13.300742 6.174461 7.348741 4.269267 0.000000 36 H 8.629068 6.802468 5.446032 4.514025 5.833236 37 H 6.606348 10.720660 7.257668 7.001223 10.079061 38 H 4.580097 12.516845 9.272404 8.892883 11.458249 39 H 2.671814 14.649735 11.612872 11.070338 13.162604 40 H 2.675402 13.315060 11.383900 10.304191 11.068594 41 H 4.599146 10.896262 8.953776 7.886434 8.947989 42 H 10.905727 4.580045 3.836974 4.518339 6.150423 43 H 10.711541 5.130925 2.772919 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546902 0.000000 38 H 6.615597 2.223473 0.000000 39 H 8.329290 4.671253 2.453896 0.000000 40 H 6.537299 6.331603 4.959601 4.303347 0.000000 41 H 4.105437 4.795778 4.299968 4.959030 2.482000 42 H 2.687252 7.101647 8.496484 10.406117 8.900118 43 H 3.322581 6.073730 7.688745 9.800045 9.057621 41 42 43 41 H 0.000000 42 H 6.537979 0.000000 43 H 6.687942 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2348112068 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2677. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2744 1743. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3182 3061. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000312 0.000000045 0.000000058 2 9 -0.000000821 -0.000000253 0.000000286 3 9 -0.000000592 0.000000117 -0.000000031 4 8 -0.000000213 0.000000041 -0.000000113 5 1 0.000000049 0.000000023 0.000000020 6 7 -0.000000657 0.000000416 -0.000000508 7 7 -0.000000615 0.000000405 -0.000000334 8 7 -0.000000557 0.000000337 -0.000000428 9 7 0.000000248 -0.000000255 0.000000040 10 7 0.000001135 -0.000000428 0.000000347 11 6 -0.000000782 0.000000417 -0.000000439 12 6 -0.000000289 0.000000394 -0.000000378 13 6 -0.000000266 0.000000308 -0.000000280 14 6 -0.000000293 0.000000063 -0.000000043 15 6 -0.000000322 -0.000000057 0.000000181 16 6 -0.000000511 -0.000000082 0.000000094 17 6 -0.000000787 -0.000000377 0.000000244 18 6 -0.000001055 -0.000000303 0.000000056 19 6 -0.000000635 0.000000696 0.000000414 20 6 -0.000000516 -0.000000110 0.000000120 21 6 -0.000000169 0.000000056 0.000000147 22 6 0.000000221 0.000000055 -0.000000059 23 6 0.000000628 0.000000002 -0.000000059 24 6 0.000000504 -0.000000057 -0.000000016 25 6 0.000000632 -0.000000188 0.000000112 26 6 0.000000910 -0.000000203 0.000000089 27 6 0.000000999 -0.000000236 0.000000201 28 6 0.000000901 -0.000000322 0.000000218 29 6 0.000000649 -0.000000286 0.000000256 30 6 0.000000501 -0.000000230 0.000000197 31 6 0.000001040 -0.000000396 0.000000237 32 1 -0.000000975 0.000000485 -0.000000466 33 1 -0.000000211 0.000000390 -0.000000435 34 1 -0.000000411 -0.000000045 0.000000133 35 1 -0.000001148 -0.000000101 0.000000315 36 1 -0.000000200 -0.000000019 -0.000000064 37 1 0.000000798 -0.000000033 -0.000000034 38 1 0.000000964 -0.000000157 0.000000099 39 1 0.000001203 -0.000000297 0.000000166 40 1 0.000000560 -0.000000318 0.000000270 41 1 0.000000324 -0.000000195 0.000000216 42 1 -0.000000397 0.000000311 -0.000000364 43 1 -0.000000157 0.000000385 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001203 RMS 0.000000441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000652 RMS 0.000000076 Search for a local minimum. Step number 140 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -5.46D-12 DEPred=-1.05D-11 R= 5.22D-01 Trust test= 5.22D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-4.08231106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15321 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10775 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 -0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10037 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40450 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08221 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10805 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10561 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 -0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 -0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06302 -0.00000 0.00000 -0.00005 -0.00005 -3.06307 D80 0.07797 -0.00000 0.00000 -0.00005 -0.00005 0.07792 D81 0.09107 -0.00000 0.00000 -0.00006 -0.00006 0.09101 D82 -3.05113 -0.00000 0.00000 -0.00005 -0.00005 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.076991D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184802 5.343187 7.723525 2 9 0 -0.332776 7.422835 1.451168 3 9 0 2.956454 10.172031 4.812074 4 8 0 2.719896 5.928275 5.038334 5 1 0 1.770030 5.751498 5.008543 6 7 0 5.165565 6.084201 1.616188 7 7 0 4.921301 8.146244 2.518976 8 7 0 4.750162 7.190527 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100704 9.169686 15.948712 11 6 0 5.167457 7.431753 1.436022 12 6 0 4.895173 5.971178 2.902124 13 6 0 4.418461 7.541083 4.817351 14 6 0 2.919769 7.320821 5.137692 15 6 0 2.017159 8.107175 4.122115 16 6 0 1.204389 7.406616 3.225047 17 6 0 0.443662 8.112374 2.303406 18 6 0 0.410586 9.510696 2.296937 19 6 0 1.250624 10.169610 3.163458 20 6 0 2.056178 9.500036 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114603 7.599464 23 6 0 1.744225 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086588 6.428557 12.150747 27 6 0 0.735334 6.902411 13.404881 28 6 0 0.556608 8.278248 13.604548 29 6 0 0.734898 9.169365 12.537026 30 6 0 1.085693 8.685215 11.287148 31 6 0 0.194127 8.770669 14.897386 32 1 0 5.361689 7.901451 0.481393 33 1 0 4.795015 5.055300 3.466189 34 1 0 1.195819 6.324222 3.179037 35 1 0 -0.316387 10.018552 1.665167 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577283 4.609406 9.956269 38 1 0 1.227734 5.360877 12.019495 39 1 0 0.600376 6.214920 14.232780 40 1 0 0.596794 10.233726 12.693956 41 1 0 1.225635 9.366191 10.455147 42 1 0 4.677846 8.588590 4.957665 43 1 0 5.001611 6.923052 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799804 4.941687 4.256362 0.000000 5 H 2.776667 4.457586 4.581192 0.966635 0.000000 6 N 6.836198 5.661354 5.639522 4.209120 4.811281 7 N 6.514052 5.410070 3.636308 4.014066 4.675817 8 N 5.307633 5.470450 3.732924 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229005 10 N 9.355177 14.604250 11.592049 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208520 12 C 5.566542 5.616408 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337325 4.917308 2.869977 1.410321 1.949707 15 C 4.542894 3.622772 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787518 2.498044 17 C 6.330691 1.343365 4.104842 4.175087 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830369 19 C 6.705315 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394596 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395687 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094022 4.903810 4.849483 25 C 3.994698 9.757133 7.091415 6.362677 6.285008 26 C 4.688753 10.839012 8.447847 7.314671 7.206705 27 C 6.067120 12.012617 9.458336 8.653701 8.537781 28 C 6.771413 12.215866 9.308773 9.142330 9.041469 29 C 6.317567 11.273267 8.100341 8.406858 8.332549 30 C 5.007655 10.017593 6.901953 7.022750 6.963900 31 C 8.196017 13.523870 10.550250 10.566911 10.458876 32 H 8.311786 5.796246 5.449356 5.624784 6.165825 33 H 5.002100 5.996647 5.601130 2.745878 3.466134 34 H 4.753197 2.555208 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159720 7.701146 5.218340 5.081488 38 H 4.401324 10.880092 8.836435 7.161361 7.042735 39 H 6.755793 12.872430 10.486159 9.439936 9.309641 40 H 7.151526 11.626070 8.227750 9.036206 8.973986 41 H 4.956443 9.342212 5.957297 6.587408 6.559563 42 H 4.939422 6.225821 2.343431 3.304142 4.062891 43 H 3.918033 6.718729 3.901162 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374483 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577736 12.911365 17 C 5.184797 4.482953 4.553413 6.620052 13.697029 18 C 5.900348 4.717794 5.056474 6.861016 13.665601 19 C 5.866121 4.240664 4.605395 6.137523 12.895296 20 C 5.215634 3.514260 3.595240 5.044301 12.108641 21 C 5.781669 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990604 6.830284 2.306854 7.773969 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343189 8.376691 2.437962 5.390933 26 C 11.301928 10.508401 9.462063 3.719418 4.831976 27 C 12.620210 11.729125 10.728540 4.859947 3.508643 28 C 13.029854 11.914607 11.030861 5.061413 2.592649 29 C 12.182518 10.905689 10.120754 4.213867 3.512525 30 C 10.813792 9.585573 8.770742 2.828772 4.834504 31 C 14.433382 13.265033 12.412373 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595174 14.025321 34 H 4.273054 4.199364 3.669169 5.785431 13.146947 35 H 6.747838 5.627425 6.073652 7.770592 14.310372 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147129 10.566956 9.435001 4.079185 5.631210 39 H 13.417766 12.633828 11.585521 5.824472 3.488062 40 H 12.681055 11.251184 10.572444 4.851354 3.494584 41 H 10.218694 8.839062 8.129404 2.461587 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998971 43 H 3.981911 3.228107 2.077921 4.571244 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589398 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436181 3.846978 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195531 5.650441 4.743410 5.855085 24 C 9.039274 7.619399 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509354 10.012569 8.131285 7.303398 8.254857 27 C 12.774095 11.334874 9.365842 8.561147 9.447977 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971217 8.707084 7.933530 8.578063 30 C 10.736697 9.601394 7.367133 6.560580 7.248411 31 C 14.413016 13.184206 10.998362 10.236347 10.948521 32 H 1.081507 3.131058 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476453 3.726465 3.814478 2.793124 2.177823 35 H 6.067668 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689703 6.816541 38 H 11.481282 9.846269 8.173427 7.352793 8.398449 39 H 13.641699 12.119755 10.246306 9.451097 10.383326 40 H 12.469286 11.511965 9.159496 8.424865 8.945172 41 H 10.031183 9.057581 6.731263 5.943816 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401944 2.745118 2.395920 1.364769 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993473 22 C 4.496929 5.669806 6.089220 5.470136 4.288867 23 C 6.443187 7.632936 8.229559 7.774557 6.664529 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851817 8.847345 9.090757 8.413259 7.412850 26 C 8.979900 10.010930 10.346697 9.736209 8.728453 27 C 10.203101 11.171026 11.414685 10.762289 9.809441 28 C 10.436158 11.302923 11.375513 10.633685 9.759845 29 C 9.488976 10.292182 10.250907 9.440881 8.607175 30 C 8.163724 9.024853 9.053236 8.259841 7.358775 31 C 11.795116 12.613641 12.624016 11.864159 11.041691 32 H 5.005561 5.248925 5.513555 5.407298 5.112090 33 H 4.298771 5.443532 6.359318 6.229809 5.252068 34 H 1.083405 2.128369 3.398280 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298821 8.492479 9.167835 8.784353 7.692201 38 H 9.029280 10.128567 10.602681 10.077391 9.028755 39 H 11.088515 12.080350 12.383962 11.772523 10.809199 40 H 9.900604 10.605994 10.423792 9.553115 8.808433 41 H 7.490977 8.284589 8.200096 7.335860 6.471757 42 H 4.057577 5.019979 5.112657 4.179073 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179528 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294521 6.644907 7.241355 8.686907 34 H 3.877924 4.602572 6.254224 6.589410 7.958676 35 H 6.017403 7.071568 9.156894 8.892205 9.919480 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496397 1.081311 2.233823 2.940846 38 H 6.219152 4.854649 2.718948 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950094 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121788 43 H 2.774476 3.498904 5.240924 5.406960 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514780 13.762913 13.980270 12.975094 11.647436 33 H 9.542527 10.893596 11.451542 10.755936 9.386307 34 H 8.972982 10.252523 10.626292 9.791794 8.445583 35 H 11.171562 12.191691 12.097090 10.955529 9.814588 36 H 6.257557 7.326546 7.312980 6.216655 4.919296 37 H 2.892374 4.226070 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324861 9.473229 9.583814 8.563343 7.278410 43 H 7.728786 8.978040 9.337703 8.526205 7.202055 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012834 5.207629 3.827118 0.000000 35 H 13.300731 6.174463 7.348741 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001213 10.079049 38 H 4.580096 12.516864 9.272428 8.892848 11.458200 39 H 2.671814 14.649749 11.612890 11.070309 13.162560 40 H 2.675402 13.315045 11.383885 10.304209 11.068621 41 H 4.599145 10.896246 8.953759 7.886459 8.948025 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223464 0.000000 39 H 8.329295 4.671249 2.453895 0.000000 40 H 6.537292 6.331608 4.959601 4.303347 0.000000 41 H 4.105426 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496519 10.406144 8.900093 43 H 3.322580 6.073735 7.688790 9.800078 9.057593 41 42 43 41 H 0.000000 42 H 6.537945 0.000000 43 H 6.687905 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350937167 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000046 -0.000027 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2271. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2629 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2271. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2352 1471. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000390 -0.000000009 0.000000011 2 9 -0.000000779 -0.000000180 0.000000352 3 9 -0.000000604 0.000000149 -0.000000082 4 8 -0.000000026 0.000000138 -0.000000090 5 1 -0.000000106 -0.000000018 0.000000013 6 7 -0.000000515 0.000000449 -0.000000427 7 7 -0.000000788 0.000000376 -0.000000414 8 7 -0.000000346 0.000000351 -0.000000334 9 7 0.000000256 -0.000000112 0.000000058 10 7 0.000001134 -0.000000430 0.000000337 11 6 -0.000000768 0.000000457 -0.000000470 12 6 -0.000000541 0.000000376 -0.000000430 13 6 -0.000000263 0.000000274 -0.000000322 14 6 -0.000000221 0.000000095 -0.000000046 15 6 -0.000000500 0.000000051 0.000000002 16 6 -0.000000502 -0.000000009 0.000000171 17 6 -0.000000711 -0.000000021 0.000000266 18 6 -0.000000915 -0.000000253 0.000000301 19 6 -0.000000896 0.000000154 0.000000090 20 6 -0.000000589 -0.000000105 0.000000090 21 6 -0.000000089 0.000000029 -0.000000056 22 6 0.000000122 0.000000012 -0.000000051 23 6 0.000000574 -0.000000118 -0.000000011 24 6 0.000000511 -0.000000055 0.000000022 25 6 0.000000646 -0.000000187 0.000000120 26 6 0.000000878 -0.000000217 0.000000147 27 6 0.000001039 -0.000000305 0.000000189 28 6 0.000000887 -0.000000301 0.000000258 29 6 0.000000620 -0.000000265 0.000000214 30 6 0.000000516 -0.000000206 0.000000164 31 6 0.000001011 -0.000000351 0.000000359 32 1 -0.000000953 0.000000486 -0.000000469 33 1 -0.000000214 0.000000350 -0.000000433 34 1 -0.000000389 -0.000000042 0.000000092 35 1 -0.000001000 -0.000000174 0.000000411 36 1 -0.000000177 0.000000026 -0.000000044 37 1 0.000000777 -0.000000125 0.000000034 38 1 0.000000999 -0.000000195 0.000000101 39 1 0.000001220 -0.000000308 0.000000210 40 1 0.000000533 -0.000000276 0.000000281 41 1 0.000000306 -0.000000173 0.000000163 42 1 -0.000000398 0.000000318 -0.000000343 43 1 -0.000000129 0.000000346 -0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001220 RMS 0.000000432 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 0.000000024 Search for a local minimum. Step number 141 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -1.73D-11 DEPred=-1.08D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-8.47562448D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98403 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10561 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10156 D65 0.09642 0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00003 0.00003 -3.06304 D80 0.07792 0.00000 0.00000 0.00003 0.00003 0.07795 D81 0.09101 0.00000 0.00000 0.00003 0.00003 0.09104 D82 -3.05119 0.00000 0.00000 0.00003 0.00003 -3.05115 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.660357D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184792 5.343186 7.723523 2 9 0 -0.332770 7.422852 1.451159 3 9 0 2.956462 10.172030 4.812077 4 8 0 2.719885 5.928275 5.038332 5 1 0 1.770018 5.751501 5.008539 6 7 0 5.165562 6.084193 1.616190 7 7 0 4.921305 8.146236 2.518980 8 7 0 4.750160 7.190520 3.460051 9 7 0 1.883255 7.714276 8.752760 10 7 0 -0.100700 9.169685 15.948714 11 6 0 5.167461 7.431745 1.436026 12 6 0 4.895166 5.971170 2.902126 13 6 0 4.418458 7.541076 4.817354 14 6 0 2.919764 7.320820 5.137692 15 6 0 2.017160 8.107179 4.122114 16 6 0 1.204390 7.406624 3.225042 17 6 0 0.443668 8.112386 2.303400 18 6 0 0.410598 9.510708 2.296933 19 6 0 1.250637 10.169618 3.163456 20 6 0 2.056186 9.500039 4.038300 21 6 0 2.568443 7.838158 6.474820 22 6 0 2.205170 7.114602 7.599463 23 6 0 1.744218 5.491290 9.353240 24 6 0 1.633761 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076050 26 6 0 1.086625 6.428560 12.150757 27 6 0 0.735372 6.902413 13.404891 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734863 9.169362 12.537018 30 6 0 1.085658 8.685211 11.287141 31 6 0 0.194130 8.770667 14.897388 32 1 0 5.361698 7.901444 0.481398 33 1 0 4.795002 5.055292 3.466189 34 1 0 1.195816 6.324231 3.179031 35 1 0 -0.316371 10.018568 1.665160 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577272 4.609406 9.956269 38 1 0 1.227802 5.360883 12.019511 39 1 0 0.600444 6.214925 14.232797 40 1 0 0.596731 10.233719 12.693943 41 1 0 1.225571 9.366185 10.455133 42 1 0 4.677848 8.588581 4.957669 43 1 0 5.001604 6.923041 5.505286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071470 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776670 4.457587 4.581192 0.966635 0.000000 6 N 6.836198 5.661351 5.639523 4.209121 4.811281 7 N 6.514051 5.410068 3.636309 4.014067 4.675817 8 N 5.307632 5.470448 3.732925 2.864655 3.653742 9 N 2.602368 7.636038 4.766688 4.205559 4.229007 10 N 9.355177 14.604260 11.592050 11.725992 11.613397 11 C 7.265743 5.500259 4.878053 4.607348 5.208520 12 C 5.566540 5.616404 5.005368 3.049108 3.775153 13 C 4.273851 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542897 3.622771 2.371065 2.465948 2.529040 16 C 5.045324 2.347293 3.638119 2.787519 2.498045 17 C 6.330696 1.343365 4.104842 4.175088 3.827631 18 C 7.068514 2.372146 3.639330 5.067732 4.830369 19 C 6.705319 3.603313 2.372298 4.864447 4.815999 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658664 4.204976 2.869093 2.959778 23 C 1.694703 8.395695 6.633327 4.445370 4.352563 24 C 2.561587 8.533882 6.094021 4.903810 4.849486 25 C 3.994698 9.757142 7.091415 6.362677 6.285010 26 C 4.688753 10.839036 8.447845 7.314671 7.206713 27 C 6.067120 12.012639 9.458334 8.653702 8.537788 28 C 6.771412 12.215875 9.308774 9.142330 9.041471 29 C 6.317567 11.273261 8.100343 8.406858 8.332546 30 C 5.007654 10.017586 6.901955 7.022749 6.963896 31 C 8.196017 13.523879 10.550250 10.566911 10.458877 32 H 8.311786 5.796245 5.449358 5.624785 6.165826 33 H 5.002098 5.996644 5.601130 2.745878 3.466133 34 H 4.753202 2.555207 4.535667 2.436507 2.001207 35 H 8.051011 2.604575 4.542915 6.109635 5.808534 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159728 7.701146 5.218341 5.081492 38 H 4.401324 10.880127 8.836430 7.161362 7.042748 39 H 6.755793 12.872461 10.486156 9.439936 9.309651 40 H 7.151526 11.626054 8.227754 9.036205 8.973979 41 H 4.956442 9.342190 5.957302 6.587407 6.559554 42 H 4.939419 6.225820 2.343432 3.304141 4.062891 43 H 3.918029 6.718728 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948118 6.042039 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807345 14.331875 13 C 3.595569 2.429320 1.440551 4.684515 12.123627 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649214 12.061622 16 C 4.475278 3.854998 3.560114 5.577739 12.911370 17 C 5.184796 4.482951 4.553411 6.620056 13.697037 18 C 5.900347 4.717792 5.056472 6.861020 13.665609 19 C 5.866120 4.240663 4.605394 6.137527 12.895302 20 C 5.215634 3.514260 3.595240 5.044303 12.108644 21 C 5.781670 4.612975 3.777322 2.381982 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480511 7.990603 6.830282 2.306854 7.773969 24 C 8.884561 8.037237 7.014760 1.343506 6.862568 25 C 10.305959 9.343187 8.376689 2.437962 5.390933 26 C 11.301920 10.508392 9.462053 3.719417 4.831976 27 C 12.620203 11.729117 10.728531 4.859946 3.508643 28 C 13.029852 11.914605 11.030859 5.061413 2.592649 29 C 12.182522 10.905694 10.120759 4.213868 3.512525 30 C 10.813796 9.585579 8.770748 2.828774 4.834504 31 C 14.433381 13.265031 12.412371 6.459532 1.162509 32 H 2.151423 2.098955 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595173 14.025319 34 H 4.273052 4.199362 3.669167 5.785435 13.146953 35 H 6.747836 5.627422 6.073650 7.770598 14.310382 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198246 8.888475 7.676602 3.343991 7.714994 38 H 11.147116 10.566940 9.434984 4.079183 5.631210 39 H 13.417756 12.633816 11.585508 5.824471 3.488062 40 H 12.681064 11.251194 10.572455 4.851356 3.494584 41 H 10.218703 8.839074 8.129417 2.461590 5.654825 42 H 4.204201 2.490410 2.050041 4.793420 11.998969 43 H 3.981910 3.228107 2.077921 4.571241 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850755 4.975853 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580594 2.571670 3.621121 23 C 8.841168 7.195529 5.650438 4.743410 5.855088 24 C 9.039273 7.619397 5.695111 4.798117 5.768094 25 C 10.400923 9.043796 7.012341 6.164793 7.039776 26 C 11.509347 10.012560 8.131273 7.303397 8.254863 27 C 12.774089 11.334866 9.365832 8.561145 9.447984 28 C 13.040302 11.776567 9.626635 8.842445 9.595783 29 C 12.078877 10.971222 8.707090 7.933532 8.578062 30 C 10.736702 9.601398 7.367140 6.560581 7.248409 31 C 14.413015 13.184204 10.998360 10.236347 10.948525 32 H 1.081507 3.131059 4.451974 5.289729 4.948037 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476451 3.726462 3.814477 2.793124 2.177823 35 H 6.067665 6.713540 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672325 37 H 9.666933 7.913517 6.563191 5.689704 6.816545 38 H 11.481269 9.846254 8.173407 7.352789 8.398459 39 H 13.641689 12.119743 10.246292 9.451095 10.383335 40 H 12.469295 11.511974 9.159508 8.424867 8.945169 41 H 10.031194 9.057592 6.731278 5.943819 6.505294 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745117 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990838 4.258808 2.993474 22 C 4.496932 5.669810 6.089223 5.470138 4.288868 23 C 6.443193 7.632943 8.229565 7.774561 6.664532 24 C 6.548694 7.633814 7.999294 7.380101 6.304285 25 C 7.851823 8.847352 9.090764 8.413264 7.412853 26 C 8.979914 10.010949 10.346715 9.736221 8.728459 27 C 10.203114 11.171044 11.414702 10.762301 9.809447 28 C 10.436164 11.302930 11.375521 10.633691 9.759848 29 C 9.488973 10.292178 10.250903 9.440880 8.607175 30 C 8.163720 9.024847 9.053231 8.259839 7.358775 31 C 11.795121 12.613648 12.624024 11.864165 11.041695 32 H 5.005560 5.248924 5.513554 5.407298 5.112090 33 H 4.298769 5.443530 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898283 2.685515 37 H 7.298827 8.492486 9.167841 8.784358 7.692204 38 H 9.029301 10.128595 10.602707 10.077408 9.028763 39 H 11.088533 12.080375 12.383985 11.772539 10.809206 40 H 9.900595 10.605982 10.423781 9.553108 8.808430 41 H 7.490964 8.284572 8.200079 7.335849 6.471753 42 H 4.057577 5.019979 5.112657 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537114 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736673 3.022747 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220265 4.269945 2.798287 29 C 6.471813 5.546467 4.968244 3.758878 2.422719 30 C 5.106327 4.161621 3.791412 2.479557 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664094 5.294520 6.644904 7.241353 8.686905 34 H 3.877926 4.602576 6.254230 6.589415 7.958682 35 H 6.017405 7.071572 9.156902 8.892213 9.919489 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496398 1.081311 2.233822 2.940845 38 H 6.219148 4.854647 2.718950 2.747662 2.166344 39 H 8.166647 6.883727 5.063788 4.656661 3.406818 40 H 6.950097 6.186250 5.913345 4.627141 3.406991 41 H 4.470018 3.766177 4.061770 2.666666 2.147617 42 H 2.704528 3.907150 6.125393 5.930429 7.121785 43 H 2.774475 3.498902 5.240919 5.406956 6.719443 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514774 13.762907 13.980269 12.975099 11.647441 33 H 9.542518 10.893588 11.451540 10.755940 9.386312 34 H 8.972997 10.252537 10.626297 9.791791 8.445579 35 H 11.171584 12.191713 12.097100 10.955526 9.814583 36 H 6.257554 7.326544 7.312981 6.216658 4.919299 37 H 2.892375 4.226071 5.273717 5.306893 4.315680 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324847 9.473216 9.583811 8.563350 7.278418 43 H 7.728768 8.978025 9.337699 8.526213 7.202064 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012840 5.207628 3.827115 0.000000 35 H 13.300741 6.174461 7.348738 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514026 5.833237 37 H 6.606348 10.720660 7.257668 7.001220 10.079057 38 H 4.580096 12.516852 9.272412 8.892870 11.458232 39 H 2.671814 14.649739 11.612878 11.070328 13.162589 40 H 2.675402 13.315054 11.383894 10.304200 11.068608 41 H 4.599145 10.896256 8.953769 7.886446 8.948006 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711541 5.130924 2.772921 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615600 2.223469 0.000000 39 H 8.329291 4.671251 2.453896 0.000000 40 H 6.537297 6.331604 4.959601 4.303347 0.000000 41 H 4.105433 4.795780 4.299968 4.959029 2.482000 42 H 2.687251 7.101648 8.496496 10.406126 8.900108 43 H 3.322580 6.073731 7.688761 9.800056 9.057609 41 42 43 41 H 0.000000 42 H 6.537965 0.000000 43 H 6.687927 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349821058 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1129. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3185 525. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2462 2236. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000031 -0.000000063 2 9 -0.000000750 -0.000000164 0.000000380 3 9 -0.000000598 0.000000119 -0.000000074 4 8 -0.000000089 0.000000059 -0.000000137 5 1 -0.000000083 -0.000000012 0.000000031 6 7 -0.000000669 0.000000428 -0.000000470 7 7 -0.000000626 0.000000414 -0.000000393 8 7 -0.000000536 0.000000349 -0.000000398 9 7 0.000000260 -0.000000047 -0.000000004 10 7 0.000001130 -0.000000421 0.000000359 11 6 -0.000000781 0.000000434 -0.000000402 12 6 -0.000000275 0.000000378 -0.000000448 13 6 -0.000000341 0.000000306 -0.000000349 14 6 -0.000000226 0.000000199 -0.000000116 15 6 -0.000000432 -0.000000031 0.000000031 16 6 -0.000000521 -0.000000027 0.000000119 17 6 -0.000000741 -0.000000140 0.000000253 18 6 -0.000000852 -0.000000096 0.000000289 19 6 -0.000000859 -0.000000064 0.000000173 20 6 -0.000000623 0.000000082 0.000000077 21 6 -0.000000090 0.000000048 -0.000000105 22 6 0.000000167 0.000000015 0.000000037 23 6 0.000000610 -0.000000095 0.000000022 24 6 0.000000482 -0.000000150 0.000000110 25 6 0.000000623 -0.000000179 0.000000132 26 6 0.000000890 -0.000000220 0.000000139 27 6 0.000000999 -0.000000256 0.000000190 28 6 0.000000889 -0.000000298 0.000000252 29 6 0.000000651 -0.000000276 0.000000263 30 6 0.000000507 -0.000000190 0.000000189 31 6 0.000001034 -0.000000384 0.000000268 32 1 -0.000000974 0.000000473 -0.000000448 33 1 -0.000000212 0.000000359 -0.000000421 34 1 -0.000000400 -0.000000041 0.000000134 35 1 -0.000001034 -0.000000183 0.000000417 36 1 -0.000000206 0.000000076 -0.000000030 37 1 0.000000773 -0.000000124 0.000000032 38 1 0.000000983 -0.000000208 0.000000090 39 1 0.000001209 -0.000000316 0.000000194 40 1 0.000000545 -0.000000284 0.000000272 41 1 0.000000321 -0.000000165 0.000000166 42 1 -0.000000387 0.000000328 -0.000000346 43 1 -0.000000120 0.000000338 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001209 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000017 Search for a local minimum. Step number 142 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 2.96D-11 DEPred=-3.66D-12 R=-8.08D+00 Trust test=-8.08D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-6.06710137D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 -0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98403 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10805 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10561 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10156 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06304 -0.00000 0.00000 -0.00003 -0.00003 -3.06307 D80 0.07795 -0.00000 0.00000 -0.00003 -0.00003 0.07792 D81 0.09104 -0.00000 0.00000 -0.00003 -0.00003 0.09101 D82 -3.05115 -0.00000 0.00000 -0.00003 -0.00003 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.619629D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184802 5.343186 7.723525 2 9 0 -0.332776 7.422835 1.451168 3 9 0 2.956454 10.172031 4.812074 4 8 0 2.719896 5.928275 5.038333 5 1 0 1.770030 5.751497 5.008542 6 7 0 5.165565 6.084201 1.616188 7 7 0 4.921301 8.146244 2.518976 8 7 0 4.750162 7.190528 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100703 9.169687 15.948712 11 6 0 5.167457 7.431753 1.436022 12 6 0 4.895173 5.971178 2.902124 13 6 0 4.418461 7.541084 4.817351 14 6 0 2.919769 7.320821 5.137692 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406616 3.225047 17 6 0 0.443662 8.112374 2.303406 18 6 0 0.410586 9.510696 2.296938 19 6 0 1.250623 10.169610 3.163458 20 6 0 2.056178 9.500036 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744225 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086587 6.428557 12.150747 27 6 0 0.735333 6.902411 13.404881 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734899 9.169366 12.537026 30 6 0 1.085694 8.685215 11.287148 31 6 0 0.194127 8.770669 14.897386 32 1 0 5.361689 7.901451 0.481393 33 1 0 4.795016 5.055300 3.466189 34 1 0 1.195820 6.324222 3.179037 35 1 0 -0.316388 10.018552 1.665167 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577283 4.609406 9.956270 38 1 0 1.227733 5.360877 12.019495 39 1 0 0.600374 6.214920 14.232780 40 1 0 0.596795 10.233726 12.693956 41 1 0 1.225636 9.366190 10.455147 42 1 0 4.677846 8.588590 4.957665 43 1 0 5.001611 6.923052 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776667 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811280 7 N 6.514052 5.410070 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229006 10 N 9.355177 14.604251 11.592049 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616408 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787518 2.498044 17 C 6.330691 1.343365 4.104842 4.175087 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830369 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395687 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094022 4.903810 4.849484 25 C 3.994698 9.757134 7.091415 6.362677 6.285008 26 C 4.688753 10.839012 8.447847 7.314671 7.206705 27 C 6.067121 12.012617 9.458336 8.653702 8.537781 28 C 6.771413 12.215866 9.308773 9.142331 9.041469 29 C 6.317567 11.273267 8.100340 8.406858 8.332549 30 C 5.007655 10.017593 6.901952 7.022750 6.963900 31 C 8.196018 13.523870 10.550249 10.566912 10.458876 32 H 8.311786 5.796246 5.449357 5.624784 6.165825 33 H 5.002100 5.996648 5.601130 2.745878 3.466134 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159720 7.701147 5.218341 5.081489 38 H 4.401324 10.880092 8.836435 7.161362 7.042735 39 H 6.755793 12.872430 10.486159 9.439936 9.309641 40 H 7.151526 11.626070 8.227749 9.036206 8.973987 41 H 4.956443 9.342212 5.957296 6.587408 6.559564 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374483 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577736 12.911365 17 C 5.184798 4.482953 4.553413 6.620052 13.697029 18 C 5.900349 4.717794 5.056474 6.861016 13.665601 19 C 5.866121 4.240665 4.605396 6.137523 12.895295 20 C 5.215635 3.514260 3.595240 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830284 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343189 8.376691 2.437962 5.390933 26 C 11.301928 10.508401 9.462063 3.719419 4.831976 27 C 12.620210 11.729125 10.728540 4.859947 3.508643 28 C 13.029854 11.914607 11.030861 5.061413 2.592649 29 C 12.182518 10.905689 10.120754 4.213867 3.512525 30 C 10.813792 9.585573 8.770742 2.828772 4.834504 31 C 14.433382 13.265033 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595174 14.025321 34 H 4.273053 4.199363 3.669169 5.785431 13.146948 35 H 6.747839 5.627425 6.073652 7.770592 14.310372 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147130 10.566956 9.435002 4.079185 5.631210 39 H 13.417766 12.633828 11.585522 5.824472 3.488062 40 H 12.681055 11.251184 10.572444 4.851354 3.494584 41 H 10.218693 8.839062 8.129404 2.461587 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998971 43 H 3.981911 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589398 2.570623 1.398610 17 C 4.850757 4.975856 4.737650 3.845886 2.404916 18 C 5.262224 5.745082 5.127858 4.377378 2.807529 19 C 5.081484 5.565777 4.436182 3.846979 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195531 5.650441 4.743410 5.855085 24 C 9.039274 7.619399 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509355 10.012570 8.131285 7.303399 8.254857 27 C 12.774096 11.334874 9.365842 8.561147 9.447978 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971217 8.707083 7.933530 8.578063 30 C 10.736696 9.601393 7.367133 6.560580 7.248411 31 C 14.413016 13.184206 10.998362 10.236347 10.948521 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476453 3.726465 3.814478 2.793124 2.177823 35 H 6.067668 6.713544 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689704 6.816542 38 H 11.481283 9.846270 8.173428 7.352793 8.398449 39 H 13.641699 12.119756 10.246307 9.451097 10.383326 40 H 12.469286 11.511965 9.159495 8.424864 8.945172 41 H 10.031183 9.057581 6.731262 5.943816 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689413 4.990836 4.258807 2.993473 22 C 4.496929 5.669806 6.089220 5.470136 4.288867 23 C 6.443187 7.632936 8.229559 7.774557 6.664529 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851817 8.847345 9.090757 8.413259 7.412850 26 C 8.979900 10.010930 10.346696 9.736209 8.728453 27 C 10.203101 11.171026 11.414684 10.762289 9.809441 28 C 10.436158 11.302923 11.375513 10.633685 9.759845 29 C 9.488976 10.292182 10.250907 9.440881 8.607175 30 C 8.163724 9.024853 9.053236 8.259841 7.358775 31 C 11.795116 12.613641 12.624016 11.864159 11.041691 32 H 5.005561 5.248925 5.513556 5.407299 5.112090 33 H 4.298772 5.443533 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298822 8.492479 9.167835 8.784354 7.692202 38 H 9.029281 10.128567 10.602681 10.077392 9.028755 39 H 11.088515 12.080350 12.383961 11.772523 10.809199 40 H 9.900604 10.605994 10.423792 9.553114 8.808432 41 H 7.490977 8.284590 8.200096 7.335860 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992357 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294521 6.644907 7.241355 8.686907 34 H 3.877924 4.602573 6.254224 6.589410 7.958677 35 H 6.017403 7.071568 9.156894 8.892205 9.919479 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121789 43 H 2.774476 3.498905 5.240924 5.406960 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762913 13.980270 12.975094 11.647436 33 H 9.542528 10.893596 11.451542 10.755936 9.386307 34 H 8.972982 10.252524 10.626292 9.791795 8.445584 35 H 11.171562 12.191691 12.097090 10.955529 9.814588 36 H 6.257557 7.326546 7.312980 6.216655 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324861 9.473229 9.583814 8.563342 7.278410 43 H 7.728786 8.978040 9.337703 8.526204 7.202055 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012834 5.207629 3.827118 0.000000 35 H 13.300731 6.174463 7.348741 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001214 10.079049 38 H 4.580096 12.516864 9.272428 8.892848 11.458200 39 H 2.671814 14.649749 11.612891 11.070309 13.162559 40 H 2.675402 13.315044 11.383885 10.304210 11.068622 41 H 4.599145 10.896245 8.953758 7.886460 8.948026 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537292 6.331608 4.959601 4.303347 0.000000 41 H 4.105426 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496520 10.406145 8.900092 43 H 3.322580 6.073736 7.688791 9.800079 9.057592 41 42 43 41 H 0.000000 42 H 6.537945 0.000000 43 H 6.687905 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350583613 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000029 -0.000017 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3072 2944. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000397 -0.000000012 -0.000000049 2 9 -0.000000772 -0.000000174 0.000000362 3 9 -0.000000608 0.000000127 -0.000000079 4 8 -0.000000069 0.000000120 -0.000000096 5 1 -0.000000063 -0.000000001 0.000000017 6 7 -0.000000530 0.000000451 -0.000000443 7 7 -0.000000767 0.000000388 -0.000000403 8 7 -0.000000377 0.000000363 -0.000000341 9 7 0.000000252 -0.000000062 0.000000072 10 7 0.000001130 -0.000000422 0.000000358 11 6 -0.000000769 0.000000429 -0.000000461 12 6 -0.000000509 0.000000376 -0.000000439 13 6 -0.000000262 0.000000284 -0.000000321 14 6 -0.000000224 0.000000041 -0.000000099 15 6 -0.000000502 0.000000111 0.000000005 16 6 -0.000000525 -0.000000047 0.000000133 17 6 -0.000000719 -0.000000083 0.000000257 18 6 -0.000000895 -0.000000132 0.000000299 19 6 -0.000000828 -0.000000060 0.000000173 20 6 -0.000000613 0.000000035 0.000000056 21 6 -0.000000085 0.000000055 -0.000000036 22 6 0.000000134 -0.000000017 -0.000000044 23 6 0.000000569 -0.000000093 0.000000033 24 6 0.000000496 -0.000000095 0.000000039 25 6 0.000000647 -0.000000177 0.000000117 26 6 0.000000883 -0.000000217 0.000000141 27 6 0.000001031 -0.000000294 0.000000194 28 6 0.000000891 -0.000000305 0.000000245 29 6 0.000000624 -0.000000264 0.000000222 30 6 0.000000513 -0.000000204 0.000000170 31 6 0.000001017 -0.000000361 0.000000329 32 1 -0.000000959 0.000000484 -0.000000459 33 1 -0.000000214 0.000000359 -0.000000432 34 1 -0.000000391 -0.000000037 0.000000103 35 1 -0.000001023 -0.000000183 0.000000401 36 1 -0.000000184 0.000000048 -0.000000035 37 1 0.000000777 -0.000000131 0.000000035 38 1 0.000000997 -0.000000201 0.000000093 39 1 0.000001218 -0.000000309 0.000000205 40 1 0.000000536 -0.000000282 0.000000278 41 1 0.000000308 -0.000000174 0.000000165 42 1 -0.000000402 0.000000318 -0.000000342 43 1 -0.000000132 0.000000347 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001218 RMS 0.000000431 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 0.000000013 Search for a local minimum. Step number 143 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 2.27D-12 DEPred=-3.62D-12 R=-6.28D-01 Trust test=-6.28D-01 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.36126367D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00002 0.00002 -3.06305 D80 0.07792 0.00000 0.00000 0.00002 0.00002 0.07794 D81 0.09101 0.00000 0.00000 0.00002 0.00002 0.09103 D82 -3.05119 0.00000 0.00000 0.00002 0.00002 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.600580D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184795 5.343186 7.723524 2 9 0 -0.332772 7.422845 1.451162 3 9 0 2.956459 10.172030 4.812076 4 8 0 2.719889 5.928275 5.038332 5 1 0 1.770022 5.751500 5.008540 6 7 0 5.165563 6.084197 1.616189 7 7 0 4.921303 8.146239 2.518979 8 7 0 4.750161 7.190523 3.460050 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100700 9.169686 15.948714 11 6 0 5.167459 7.431749 1.436024 12 6 0 4.895168 5.971173 2.902125 13 6 0 4.418459 7.541078 4.817353 14 6 0 2.919766 7.320820 5.137692 15 6 0 2.017159 8.107177 4.122114 16 6 0 1.204390 7.406621 3.225044 17 6 0 0.443666 8.112382 2.303402 18 6 0 0.410594 9.510704 2.296934 19 6 0 1.250632 10.169615 3.163457 20 6 0 2.056183 9.500038 4.038300 21 6 0 2.568444 7.838158 6.474820 22 6 0 2.205172 7.114602 7.599463 23 6 0 1.744221 5.491290 9.353241 24 6 0 1.633762 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086612 6.428558 12.150754 27 6 0 0.735359 6.902412 13.404888 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734876 9.169363 12.537021 30 6 0 1.085671 8.685213 11.287143 31 6 0 0.194129 8.770668 14.897387 32 1 0 5.361695 7.901447 0.481397 33 1 0 4.795007 5.055295 3.466188 34 1 0 1.195817 6.324228 3.179033 35 1 0 -0.316376 10.018563 1.665162 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577276 4.609406 9.956269 38 1 0 1.227778 5.360881 12.019505 39 1 0 0.600419 6.214923 14.232792 40 1 0 0.596754 10.233721 12.693947 41 1 0 1.225594 9.366187 10.455138 42 1 0 4.677847 8.588584 4.957668 43 1 0 5.001607 6.923044 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071468 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836198 5.661352 5.639523 4.209120 4.811281 7 N 6.514052 5.410068 3.636308 4.014067 4.675817 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636036 4.766688 4.205559 4.229006 10 N 9.355177 14.604257 11.592049 11.725992 11.613397 11 C 7.265744 5.500259 4.878052 4.607348 5.208520 12 C 5.566541 5.616405 5.005368 3.049108 3.775153 13 C 4.273852 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045323 2.347293 3.638119 2.787519 2.498044 17 C 6.330695 1.343365 4.104842 4.175088 3.827631 18 C 7.068513 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891753 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395693 6.633327 4.445370 4.352562 24 C 2.561587 8.533879 6.094022 4.903810 4.849485 25 C 3.994698 9.757139 7.091415 6.362677 6.285010 26 C 4.688753 10.839028 8.447846 7.314671 7.206710 27 C 6.067120 12.012632 9.458335 8.653702 8.537785 28 C 6.771412 12.215872 9.308774 9.142331 9.041470 29 C 6.317567 11.273263 8.100342 8.406858 8.332547 30 C 5.007654 10.017589 6.901954 7.022750 6.963897 31 C 8.196017 13.523876 10.550250 10.566912 10.458877 32 H 8.311786 5.796245 5.449357 5.624785 6.165826 33 H 5.002099 5.996645 5.601130 2.745878 3.466134 34 H 4.753201 2.555207 4.535667 2.436507 2.001206 35 H 8.051009 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159726 7.701147 5.218341 5.081491 38 H 4.401324 10.880115 8.836432 7.161362 7.042744 39 H 6.755793 12.872451 10.486157 9.439937 9.309648 40 H 7.151526 11.626060 8.227752 9.036206 8.973982 41 H 4.956442 9.342198 5.957300 6.587407 6.559557 42 H 4.939420 6.225820 2.343432 3.304141 4.062891 43 H 3.918031 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649214 12.061621 16 C 4.475278 3.854998 3.560115 5.577738 12.911368 17 C 5.184796 4.482952 4.553411 6.620055 13.697034 18 C 5.900347 4.717792 5.056473 6.861019 13.665606 19 C 5.866120 4.240663 4.605394 6.137526 12.895300 20 C 5.215634 3.514259 3.595240 5.044303 12.108643 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990603 6.830283 2.306854 7.773969 24 C 8.884562 8.037238 7.014761 1.343506 6.862568 25 C 10.305959 9.343187 8.376690 2.437962 5.390933 26 C 11.301924 10.508395 9.462057 3.719418 4.831976 27 C 12.620206 11.729119 10.728534 4.859946 3.508643 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182520 10.905692 10.120757 4.213868 3.512525 30 C 10.813795 9.585576 8.770746 2.828773 4.834504 31 C 14.433381 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273052 4.199362 3.669168 5.785434 13.146952 35 H 6.747836 5.627423 6.073650 7.770596 14.310379 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198247 8.888475 7.676603 3.343991 7.714995 38 H 11.147122 10.566946 9.434991 4.079184 5.631210 39 H 13.417760 12.633820 11.585513 5.824472 3.488062 40 H 12.681060 11.251190 10.572451 4.851355 3.494584 41 H 10.218700 8.839070 8.129412 2.461589 5.654825 42 H 4.204201 2.490410 2.050041 4.793420 11.998970 43 H 3.981910 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580595 2.571670 3.621120 23 C 8.841168 7.195530 5.650439 4.743410 5.855088 24 C 9.039273 7.619398 5.695112 4.798117 5.768093 25 C 10.400923 9.043797 7.012342 6.164793 7.039775 26 C 11.509350 10.012564 8.131277 7.303397 8.254861 27 C 12.774091 11.334869 9.365836 8.561146 9.447982 28 C 13.040302 11.776568 9.626635 8.842445 9.595782 29 C 12.078875 10.971220 8.707087 7.933531 8.578062 30 C 10.736700 9.601397 7.367137 6.560581 7.248410 31 C 14.413015 13.184205 10.998361 10.236347 10.948524 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726462 3.814478 2.793124 2.177823 35 H 6.067665 6.713541 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672325 37 H 9.666934 7.913518 6.563192 5.689704 6.816544 38 H 11.481274 9.846260 8.173415 7.352791 8.398456 39 H 13.641692 12.119748 10.246297 9.451096 10.383332 40 H 12.469291 11.511971 9.159503 8.424866 8.945170 41 H 10.031189 9.057588 6.731272 5.943818 6.505296 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496931 5.669809 6.089222 5.470138 4.288868 23 C 6.443191 7.632941 8.229563 7.774560 6.664531 24 C 6.548692 7.633812 7.999292 7.380099 6.304285 25 C 7.851821 8.847349 9.090762 8.413263 7.412852 26 C 8.979910 10.010943 10.346709 9.736217 8.728457 27 C 10.203109 11.171038 11.414696 10.762297 9.809445 28 C 10.436162 11.302928 11.375518 10.633689 9.759847 29 C 9.488974 10.292180 10.250905 9.440880 8.607175 30 C 8.163721 9.024850 9.053233 8.259840 7.358775 31 C 11.795120 12.613646 12.624022 11.864163 11.041694 32 H 5.005561 5.248924 5.513554 5.407297 5.112089 33 H 4.298769 5.443530 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298825 8.492484 9.167839 8.784357 7.692204 38 H 9.029294 10.128586 10.602698 10.077403 9.028760 39 H 11.088527 12.080366 12.383977 11.772533 10.809204 40 H 9.900599 10.605986 10.423785 9.553110 8.808431 41 H 7.490969 8.284578 8.200085 7.335853 6.471754 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546467 4.968245 3.758878 2.422719 30 C 5.106327 4.161621 3.791413 2.479558 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644906 7.241354 8.686906 34 H 3.877925 4.602575 6.254228 6.589414 7.958680 35 H 6.017405 7.071571 9.156899 8.892210 9.919486 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219150 4.854648 2.718950 2.747662 2.166344 39 H 8.166648 6.883727 5.063788 4.656661 3.406818 40 H 6.950095 6.186250 5.913346 4.627141 3.406991 41 H 4.470016 3.766176 4.061770 2.666666 2.147617 42 H 2.704528 3.907150 6.125394 5.930430 7.121786 43 H 2.774476 3.498903 5.240921 5.406957 6.719444 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514776 13.762909 13.980269 12.975097 11.647439 33 H 9.542522 10.893591 11.451541 10.755939 9.386310 34 H 8.972992 10.252533 10.626296 9.791793 8.445581 35 H 11.171577 12.191706 12.097097 10.955527 9.814585 36 H 6.257555 7.326544 7.312980 6.216657 4.919297 37 H 2.892375 4.226071 5.273718 5.306894 4.315681 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324852 9.473221 9.583812 8.563347 7.278415 43 H 7.728775 8.978030 9.337700 8.526210 7.202061 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012838 5.207629 3.827116 0.000000 35 H 13.300738 6.174461 7.348739 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833237 37 H 6.606349 10.720661 7.257669 7.001218 10.079055 38 H 4.580096 12.516856 9.272418 8.892863 11.458221 39 H 2.671814 14.649743 11.612883 11.070322 13.162579 40 H 2.675402 13.315050 11.383891 10.304204 11.068613 41 H 4.599145 10.896252 8.953765 7.886451 8.948013 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711542 5.130924 2.772920 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615602 2.223467 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537295 6.331606 4.959601 4.303347 0.000000 41 H 4.105430 4.795781 4.299968 4.959029 2.482000 42 H 2.687251 7.101649 8.496504 10.406133 8.900102 43 H 3.322580 6.073733 7.688772 9.800064 9.057603 41 42 43 41 H 0.000000 42 H 6.537958 0.000000 43 H 6.687919 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350046298 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 941. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1703 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 941. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2903 2711. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000016 -0.000000036 2 9 -0.000000776 -0.000000189 0.000000350 3 9 -0.000000582 0.000000131 -0.000000057 4 8 -0.000000096 0.000000086 -0.000000121 5 1 -0.000000077 -0.000000020 0.000000026 6 7 -0.000000647 0.000000419 -0.000000476 7 7 -0.000000648 0.000000393 -0.000000377 8 7 -0.000000510 0.000000348 -0.000000411 9 7 0.000000249 -0.000000071 0.000000028 10 7 0.000001129 -0.000000421 0.000000358 11 6 -0.000000778 0.000000450 -0.000000418 12 6 -0.000000315 0.000000389 -0.000000414 13 6 -0.000000323 0.000000303 -0.000000335 14 6 -0.000000226 0.000000180 -0.000000128 15 6 -0.000000436 -0.000000015 0.000000046 16 6 -0.000000493 -0.000000038 0.000000151 17 6 -0.000000732 -0.000000119 0.000000259 18 6 -0.000000874 -0.000000098 0.000000281 19 6 -0.000000840 -0.000000005 0.000000179 20 6 -0.000000645 0.000000026 0.000000054 21 6 -0.000000094 0.000000050 -0.000000071 22 6 0.000000166 -0.000000001 0.000000011 23 6 0.000000606 -0.000000090 0.000000010 24 6 0.000000497 -0.000000124 0.000000076 25 6 0.000000625 -0.000000181 0.000000131 26 6 0.000000893 -0.000000219 0.000000127 27 6 0.000001006 -0.000000271 0.000000192 28 6 0.000000889 -0.000000302 0.000000252 29 6 0.000000647 -0.000000267 0.000000247 30 6 0.000000509 -0.000000201 0.000000180 31 6 0.000001030 -0.000000380 0.000000281 32 1 -0.000000970 0.000000477 -0.000000457 33 1 -0.000000212 0.000000361 -0.000000426 34 1 -0.000000402 -0.000000043 0.000000126 35 1 -0.000001039 -0.000000181 0.000000407 36 1 -0.000000200 0.000000054 -0.000000036 37 1 0.000000776 -0.000000112 0.000000023 38 1 0.000000984 -0.000000198 0.000000094 39 1 0.000001211 -0.000000314 0.000000197 40 1 0.000000543 -0.000000284 0.000000274 41 1 0.000000317 -0.000000170 0.000000174 42 1 -0.000000390 0.000000317 -0.000000348 43 1 -0.000000126 0.000000344 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001211 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000011 Search for a local minimum. Step number 144 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -3.82D-11 DEPred=-1.60D-12 R= 2.39D+01 Trust test= 2.39D+01 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.50022215D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00002 -0.00002 -3.06307 D80 0.07794 -0.00000 0.00000 -0.00002 -0.00002 0.07792 D81 0.09103 -0.00000 0.00000 -0.00002 -0.00002 0.09101 D82 -3.05117 -0.00000 0.00000 -0.00002 -0.00002 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.393044D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184802 5.343186 7.723525 2 9 0 -0.332775 7.422835 1.451167 3 9 0 2.956454 10.172031 4.812075 4 8 0 2.719896 5.928275 5.038333 5 1 0 1.770029 5.751497 5.008542 6 7 0 5.165565 6.084201 1.616188 7 7 0 4.921301 8.146244 2.518977 8 7 0 4.750162 7.190527 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100703 9.169687 15.948712 11 6 0 5.167457 7.431753 1.436022 12 6 0 4.895173 5.971178 2.902124 13 6 0 4.418461 7.541083 4.817351 14 6 0 2.919768 7.320821 5.137692 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406616 3.225046 17 6 0 0.443662 8.112374 2.303406 18 6 0 0.410586 9.510696 2.296937 19 6 0 1.250624 10.169610 3.163458 20 6 0 2.056178 9.500036 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744225 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086588 6.428557 12.150748 27 6 0 0.735335 6.902411 13.404882 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734898 9.169365 12.537025 30 6 0 1.085693 8.685215 11.287148 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361690 7.901451 0.481394 33 1 0 4.795016 5.055300 3.466189 34 1 0 1.195820 6.324223 3.179036 35 1 0 -0.316387 10.018552 1.665167 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577283 4.609405 9.956270 38 1 0 1.227735 5.360877 12.019495 39 1 0 0.600377 6.214920 14.232781 40 1 0 0.596793 10.233726 12.693956 41 1 0 1.225634 9.366190 10.455147 42 1 0 4.677846 8.588590 4.957666 43 1 0 5.001611 6.923052 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811281 7 N 6.514053 5.410070 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229006 10 N 9.355177 14.604251 11.592049 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616407 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330692 1.343365 4.104842 4.175087 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830369 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395688 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094022 4.903810 4.849484 25 C 3.994698 9.757134 7.091415 6.362677 6.285009 26 C 4.688753 10.839013 8.447847 7.314671 7.206705 27 C 6.067120 12.012618 9.458336 8.653702 8.537781 28 C 6.771413 12.215866 9.308773 9.142331 9.041469 29 C 6.317567 11.273267 8.100340 8.406858 8.332549 30 C 5.007655 10.017593 6.901952 7.022750 6.963900 31 C 8.196017 13.523871 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165825 33 H 5.002100 5.996647 5.601130 2.745878 3.466134 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051006 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159720 7.701146 5.218341 5.081489 38 H 4.401324 10.880093 8.836435 7.161362 7.042736 39 H 6.755793 12.872431 10.486159 9.439936 9.309642 40 H 7.151526 11.626070 8.227749 9.036206 8.973986 41 H 4.956442 9.342212 5.957296 6.587408 6.559563 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374483 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577736 12.911365 17 C 5.184798 4.482953 4.553412 6.620052 13.697029 18 C 5.900349 4.717794 5.056474 6.861016 13.665601 19 C 5.866121 4.240665 4.605395 6.137523 12.895295 20 C 5.215634 3.514260 3.595240 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343189 8.376691 2.437962 5.390933 26 C 11.301928 10.508401 9.462063 3.719418 4.831976 27 C 12.620210 11.729124 10.728540 4.859947 3.508643 28 C 13.029854 11.914607 11.030861 5.061413 2.592649 29 C 12.182518 10.905689 10.120754 4.213867 3.512525 30 C 10.813792 9.585573 8.770742 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785431 13.146948 35 H 6.747838 5.627424 6.073652 7.770592 14.310372 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147130 10.566956 9.435001 4.079185 5.631210 39 H 13.417766 12.633828 11.585521 5.824472 3.488062 40 H 12.681055 11.251184 10.572444 4.851354 3.494584 41 H 10.218694 8.839062 8.129404 2.461587 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998971 43 H 3.981911 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589398 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127858 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195531 5.650441 4.743410 5.855086 24 C 9.039274 7.619399 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509355 10.012570 8.131285 7.303399 8.254857 27 C 12.774095 11.334874 9.365842 8.561147 9.447978 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971217 8.707084 7.933530 8.578062 30 C 10.736697 9.601394 7.367133 6.560580 7.248411 31 C 14.413016 13.184206 10.998362 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476453 3.726464 3.814478 2.793124 2.177823 35 H 6.067668 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689704 6.816542 38 H 11.481282 9.846270 8.173427 7.352793 8.398450 39 H 13.641699 12.119755 10.246306 9.451097 10.383326 40 H 12.469286 11.511965 9.159496 8.424864 8.945172 41 H 10.031183 9.057581 6.731262 5.943816 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993473 22 C 4.496929 5.669807 6.089220 5.470136 4.288867 23 C 6.443187 7.632937 8.229559 7.774557 6.664530 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851818 8.847345 9.090757 8.413259 7.412850 26 C 8.979901 10.010931 10.346697 9.736209 8.728453 27 C 10.203101 11.171027 11.414685 10.762289 9.809441 28 C 10.436159 11.302923 11.375513 10.633685 9.759845 29 C 9.488976 10.292182 10.250907 9.440881 8.607174 30 C 8.163724 9.024853 9.053236 8.259841 7.358775 31 C 11.795116 12.613641 12.624016 11.864159 11.041691 32 H 5.005561 5.248925 5.513555 5.407299 5.112090 33 H 4.298771 5.443533 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298822 8.492480 9.167835 8.784354 7.692202 38 H 9.029281 10.128568 10.602682 10.077392 9.028756 39 H 11.088516 12.080351 12.383962 11.772523 10.809199 40 H 9.900604 10.605994 10.423792 9.553114 8.808432 41 H 7.490977 8.284589 8.200095 7.335859 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294521 6.644907 7.241356 8.686907 34 H 3.877924 4.602573 6.254225 6.589410 7.958677 35 H 6.017403 7.071569 9.156894 8.892205 9.919480 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766175 4.061771 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240924 5.406960 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762913 13.980270 12.975094 11.647436 33 H 9.542528 10.893596 11.451542 10.755936 9.386307 34 H 8.972983 10.252524 10.626292 9.791795 8.445584 35 H 11.171563 12.191692 12.097090 10.955529 9.814588 36 H 6.257557 7.326546 7.312980 6.216655 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324861 9.473228 9.583814 8.563342 7.278410 43 H 7.728786 8.978040 9.337703 8.526205 7.202055 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012835 5.207629 3.827118 0.000000 35 H 13.300731 6.174463 7.348741 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001214 10.079050 38 H 4.580096 12.516864 9.272428 8.892849 11.458201 39 H 2.671814 14.649749 11.612890 11.070310 13.162560 40 H 2.675402 13.315044 11.383885 10.304210 11.068621 41 H 4.599145 10.896246 8.953759 7.886459 8.948025 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537292 6.331608 4.959601 4.303347 0.000000 41 H 4.105426 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496519 10.406144 8.900092 43 H 3.322580 6.073736 7.688790 9.800078 9.057593 41 42 43 41 H 0.000000 42 H 6.537945 0.000000 43 H 6.687905 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350547412 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000018 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2371. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2371. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3072 2944. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000386 -0.000000008 -0.000000043 2 9 -0.000000773 -0.000000179 0.000000358 3 9 -0.000000609 0.000000124 -0.000000078 4 8 -0.000000078 0.000000105 -0.000000102 5 1 -0.000000056 0.000000002 0.000000020 6 7 -0.000000552 0.000000443 -0.000000454 7 7 -0.000000743 0.000000384 -0.000000393 8 7 -0.000000406 0.000000365 -0.000000360 9 7 0.000000256 -0.000000076 0.000000061 10 7 0.000001130 -0.000000423 0.000000357 11 6 -0.000000772 0.000000437 -0.000000452 12 6 -0.000000471 0.000000381 -0.000000426 13 6 -0.000000270 0.000000286 -0.000000324 14 6 -0.000000232 0.000000060 -0.000000095 15 6 -0.000000483 0.000000084 0.000000016 16 6 -0.000000525 -0.000000043 0.000000128 17 6 -0.000000722 -0.000000112 0.000000261 18 6 -0.000000903 -0.000000144 0.000000281 19 6 -0.000000817 -0.000000002 0.000000191 20 6 -0.000000604 0.000000028 0.000000063 21 6 -0.000000090 0.000000055 -0.000000031 22 6 0.000000143 -0.000000006 -0.000000045 23 6 0.000000577 -0.000000090 0.000000028 24 6 0.000000492 -0.000000097 0.000000044 25 6 0.000000643 -0.000000180 0.000000119 26 6 0.000000886 -0.000000215 0.000000138 27 6 0.000001026 -0.000000288 0.000000193 28 6 0.000000892 -0.000000306 0.000000244 29 6 0.000000628 -0.000000266 0.000000227 30 6 0.000000512 -0.000000206 0.000000175 31 6 0.000001019 -0.000000365 0.000000320 32 1 -0.000000961 0.000000481 -0.000000459 33 1 -0.000000214 0.000000358 -0.000000431 34 1 -0.000000394 -0.000000036 0.000000107 35 1 -0.000001033 -0.000000176 0.000000396 36 1 -0.000000187 0.000000046 -0.000000036 37 1 0.000000778 -0.000000124 0.000000031 38 1 0.000000995 -0.000000198 0.000000095 39 1 0.000001217 -0.000000308 0.000000203 40 1 0.000000537 -0.000000285 0.000000277 41 1 0.000000309 -0.000000173 0.000000167 42 1 -0.000000400 0.000000318 -0.000000343 43 1 -0.000000133 0.000000348 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001217 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000009 Search for a local minimum. Step number 145 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 1.73D-11 DEPred=-1.39D-12 R=-1.24D+01 Trust test=-1.24D+01 RLast= 4.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.63393013D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 -0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00002 0.00002 -3.06305 D80 0.07792 0.00000 0.00000 0.00002 0.00002 0.07793 D81 0.09101 0.00000 0.00000 0.00002 0.00002 0.09103 D82 -3.05119 0.00000 0.00000 0.00002 0.00002 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.199425D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184797 5.343186 7.723524 2 9 0 -0.332773 7.422843 1.451163 3 9 0 2.956458 10.172030 4.812076 4 8 0 2.719891 5.928275 5.038333 5 1 0 1.770024 5.751499 5.008541 6 7 0 5.165564 6.084198 1.616189 7 7 0 4.921303 8.146241 2.518979 8 7 0 4.750161 7.190524 3.460049 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100701 9.169686 15.948713 11 6 0 5.167459 7.431750 1.436024 12 6 0 4.895169 5.971175 2.902125 13 6 0 4.418460 7.541079 4.817353 14 6 0 2.919766 7.320820 5.137692 15 6 0 2.017159 8.107177 4.122114 16 6 0 1.204390 7.406620 3.225044 17 6 0 0.443665 8.112380 2.303403 18 6 0 0.410592 9.510702 2.296935 19 6 0 1.250630 10.169614 3.163457 20 6 0 2.056182 9.500037 4.038300 21 6 0 2.568444 7.838158 6.474820 22 6 0 2.205173 7.114602 7.599463 23 6 0 1.744222 5.491290 9.353241 24 6 0 1.633763 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086606 6.428558 12.150752 27 6 0 0.735353 6.902412 13.404886 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734881 9.169364 12.537022 30 6 0 1.085676 8.685213 11.287145 31 6 0 0.194129 8.770668 14.897387 32 1 0 5.361694 7.901448 0.481396 33 1 0 4.795009 5.055296 3.466188 34 1 0 1.195818 6.324226 3.179034 35 1 0 -0.316379 10.018560 1.665163 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577277 4.609406 9.956269 38 1 0 1.227767 5.360880 12.019503 39 1 0 0.600409 6.214923 14.232789 40 1 0 0.596764 10.233722 12.693949 41 1 0 1.225604 9.366188 10.455140 42 1 0 4.677847 8.588586 4.957668 43 1 0 5.001608 6.923046 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071467 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836199 5.661352 5.639523 4.209120 4.811281 7 N 6.514052 5.410069 3.636308 4.014067 4.675817 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636036 4.766688 4.205559 4.229006 10 N 9.355177 14.604256 11.592049 11.725992 11.613397 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566541 5.616405 5.005368 3.049108 3.775153 13 C 4.273853 5.824038 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045322 2.347293 3.638119 2.787519 2.498044 17 C 6.330694 1.343365 4.104842 4.175088 3.827630 18 C 7.068512 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395692 6.633327 4.445370 4.352562 24 C 2.561587 8.533878 6.094021 4.903810 4.849485 25 C 3.994698 9.757138 7.091415 6.362677 6.285010 26 C 4.688753 10.839024 8.447846 7.314671 7.206709 27 C 6.067120 12.012629 9.458335 8.653702 8.537785 28 C 6.771412 12.215871 9.308773 9.142331 9.041470 29 C 6.317567 11.273265 8.100342 8.406858 8.332548 30 C 5.007654 10.017590 6.901954 7.022750 6.963898 31 C 8.196017 13.523875 10.550250 10.566911 10.458877 32 H 8.311787 5.796245 5.449357 5.624785 6.165826 33 H 5.002099 5.996645 5.601130 2.745878 3.466134 34 H 4.753200 2.555207 4.535667 2.436507 2.001206 35 H 8.051008 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159725 7.701147 5.218341 5.081491 38 H 4.401324 10.880110 8.836433 7.161362 7.042742 39 H 6.755793 12.872446 10.486158 9.439936 9.309647 40 H 7.151526 11.626063 8.227751 9.036206 8.973983 41 H 4.956442 9.342202 5.957299 6.587408 6.559559 42 H 4.939421 6.225821 2.343432 3.304141 4.062891 43 H 3.918031 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061621 16 C 4.475278 3.854998 3.560115 5.577738 12.911368 17 C 5.184796 4.482952 4.553411 6.620054 13.697033 18 C 5.900347 4.717792 5.056473 6.861018 13.665605 19 C 5.866120 4.240663 4.605394 6.137525 12.895299 20 C 5.215634 3.514259 3.595240 5.044302 12.108642 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990604 6.830283 2.306854 7.773969 24 C 8.884562 8.037238 7.014761 1.343506 6.862568 25 C 10.305960 9.343187 8.376690 2.437962 5.390933 26 C 11.301925 10.508396 9.462058 3.719418 4.831976 27 C 12.620207 11.729120 10.728535 4.859947 3.508643 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182520 10.905691 10.120756 4.213868 3.512525 30 C 10.813794 9.585575 8.770745 2.828773 4.834504 31 C 14.433381 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273052 4.199362 3.669168 5.785433 13.146951 35 H 6.747836 5.627423 6.073650 7.770595 14.310378 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198247 8.888475 7.676603 3.343991 7.714995 38 H 11.147124 10.566948 9.434993 4.079184 5.631210 39 H 13.417761 12.633822 11.585515 5.824472 3.488062 40 H 12.681059 11.251189 10.572449 4.851355 3.494584 41 H 10.218698 8.839068 8.129410 2.461588 5.654825 42 H 4.204201 2.490410 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786003 2.563214 1.569858 0.000000 16 C 4.348235 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621120 23 C 8.841169 7.195530 5.650440 4.743410 5.855087 24 C 9.039273 7.619398 5.695112 4.798117 5.768093 25 C 10.400923 9.043797 7.012342 6.164793 7.039775 26 C 11.509351 10.012565 8.131279 7.303398 8.254860 27 C 12.774092 11.334870 9.365837 8.561146 9.447981 28 C 13.040302 11.776568 9.626635 8.842445 9.595782 29 C 12.078874 10.971219 8.707086 7.933531 8.578062 30 C 10.736699 9.601396 7.367136 6.560581 7.248410 31 C 14.413015 13.184205 10.998361 10.236347 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067666 6.713541 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563192 5.689704 6.816543 38 H 11.481276 9.846262 8.173417 7.352791 8.398454 39 H 13.641694 12.119750 10.246299 9.451096 10.383331 40 H 12.469290 11.511969 9.159501 8.424866 8.945171 41 H 10.031188 9.057586 6.731270 5.943817 6.505297 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089222 5.470137 4.288867 23 C 6.443190 7.632940 8.229562 7.774559 6.664531 24 C 6.548692 7.633811 7.999291 7.380099 6.304284 25 C 7.851820 8.847348 9.090761 8.413262 7.412851 26 C 8.979908 10.010940 10.346706 9.736215 8.728456 27 C 10.203108 11.171036 11.414694 10.762295 9.809444 28 C 10.436161 11.302927 11.375517 10.633688 9.759846 29 C 9.488974 10.292181 10.250906 9.440880 8.607175 30 C 8.163722 9.024851 9.053234 8.259840 7.358775 31 C 11.795119 12.613645 12.624021 11.864163 11.041693 32 H 5.005561 5.248924 5.513554 5.407297 5.112089 33 H 4.298769 5.443530 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298825 8.492483 9.167838 8.784356 7.692203 38 H 9.029291 10.128581 10.602694 10.077400 9.028759 39 H 11.088525 12.080363 12.383974 11.772531 10.809203 40 H 9.900600 10.605988 10.423787 9.553112 8.808431 41 H 7.490971 8.284581 8.200088 7.335855 6.471755 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161621 3.791413 2.479557 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644906 7.241355 8.686906 34 H 3.877925 4.602574 6.254228 6.589413 7.958680 35 H 6.017404 7.071571 9.156898 8.892209 9.919484 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940845 38 H 6.219150 4.854649 2.718949 2.747662 2.166344 39 H 8.166648 6.883727 5.063788 4.656661 3.406818 40 H 6.950095 6.186249 5.913346 4.627141 3.406991 41 H 4.470016 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125395 5.930431 7.121786 43 H 2.774476 3.498904 5.240922 5.406958 6.719445 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514777 13.762910 13.980270 12.975096 11.647438 33 H 9.542523 10.893593 11.451541 10.755938 9.386309 34 H 8.972990 10.252531 10.626295 9.791793 8.445582 35 H 11.171574 12.191703 12.097096 10.955528 9.814586 36 H 6.257555 7.326545 7.312980 6.216656 4.919297 37 H 2.892374 4.226071 5.273718 5.306895 4.315681 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324854 9.473222 9.583812 8.563346 7.278414 43 H 7.728777 8.978032 9.337701 8.526208 7.202059 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012837 5.207629 3.827116 0.000000 35 H 13.300737 6.174461 7.348739 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833237 37 H 6.606349 10.720661 7.257669 7.001217 10.079054 38 H 4.580096 12.516858 9.272420 8.892860 11.458216 39 H 2.671814 14.649744 11.612885 11.070319 13.162575 40 H 2.675402 13.315048 11.383889 10.304205 11.068616 41 H 4.599145 10.896250 8.953764 7.886453 8.948016 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711543 5.130924 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615603 2.223467 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537294 6.331606 4.959601 4.303347 0.000000 41 H 4.105429 4.795781 4.299968 4.959029 2.482000 42 H 2.687251 7.101649 8.496508 10.406135 8.900099 43 H 3.322580 6.073733 7.688776 9.800068 9.057601 41 42 43 41 H 0.000000 42 H 6.537954 0.000000 43 H 6.687916 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350274484 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000013 0.000008 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2948 551. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2849 2603. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000018 -0.000000046 2 9 -0.000000768 -0.000000179 0.000000361 3 9 -0.000000584 0.000000132 -0.000000060 4 8 -0.000000086 0.000000090 -0.000000118 5 1 -0.000000081 -0.000000019 0.000000025 6 7 -0.000000634 0.000000431 -0.000000465 7 7 -0.000000662 0.000000399 -0.000000388 8 7 -0.000000493 0.000000347 -0.000000395 9 7 0.000000250 -0.000000055 0.000000023 10 7 0.000001130 -0.000000422 0.000000356 11 6 -0.000000776 0.000000442 -0.000000427 12 6 -0.000000337 0.000000381 -0.000000428 13 6 -0.000000320 0.000000298 -0.000000332 14 6 -0.000000221 0.000000169 -0.000000125 15 6 -0.000000446 -0.000000005 0.000000040 16 6 -0.000000505 -0.000000037 0.000000141 17 6 -0.000000728 -0.000000097 0.000000255 18 6 -0.000000867 -0.000000092 0.000000299 19 6 -0.000000855 -0.000000059 0.000000161 20 6 -0.000000649 0.000000050 0.000000047 21 6 -0.000000091 0.000000050 -0.000000075 22 6 0.000000162 -0.000000007 0.000000011 23 6 0.000000601 -0.000000099 0.000000014 24 6 0.000000497 -0.000000123 0.000000080 25 6 0.000000627 -0.000000177 0.000000129 26 6 0.000000890 -0.000000222 0.000000136 27 6 0.000001009 -0.000000273 0.000000195 28 6 0.000000890 -0.000000303 0.000000250 29 6 0.000000643 -0.000000266 0.000000246 30 6 0.000000508 -0.000000196 0.000000179 31 6 0.000001027 -0.000000375 0.000000293 32 1 -0.000000969 0.000000477 -0.000000455 33 1 -0.000000212 0.000000361 -0.000000425 34 1 -0.000000400 -0.000000043 0.000000124 35 1 -0.000001028 -0.000000188 0.000000413 36 1 -0.000000198 0.000000059 -0.000000035 37 1 0.000000774 -0.000000123 0.000000031 38 1 0.000000987 -0.000000203 0.000000093 39 1 0.000001212 -0.000000314 0.000000199 40 1 0.000000542 -0.000000283 0.000000274 41 1 0.000000317 -0.000000169 0.000000169 42 1 -0.000000390 0.000000321 -0.000000347 43 1 -0.000000125 0.000000343 -0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001212 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000008 Search for a local minimum. Step number 146 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 Trust test= 0.00D+00 RLast= 3.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.24465688D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10805 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00001 -0.00001 -3.06307 D80 0.07793 -0.00000 0.00000 -0.00001 -0.00001 0.07792 D81 0.09103 -0.00000 0.00000 -0.00001 -0.00001 0.09101 D82 -3.05117 -0.00000 0.00000 -0.00001 -0.00001 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.784354D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184801 5.343186 7.723525 2 9 0 -0.332775 7.422836 1.451167 3 9 0 2.956454 10.172031 4.812075 4 8 0 2.719895 5.928275 5.038333 5 1 0 1.770029 5.751498 5.008542 6 7 0 5.165565 6.084201 1.616188 7 7 0 4.921301 8.146244 2.518977 8 7 0 4.750162 7.190527 3.460048 9 7 0 1.883257 7.714276 8.752760 10 7 0 -0.100703 9.169687 15.948712 11 6 0 5.167457 7.431753 1.436022 12 6 0 4.895173 5.971178 2.902124 13 6 0 4.418461 7.541083 4.817352 14 6 0 2.919768 7.320821 5.137692 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406616 3.225046 17 6 0 0.443662 8.112375 2.303406 18 6 0 0.410587 9.510696 2.296937 19 6 0 1.250624 10.169610 3.163458 20 6 0 2.056178 9.500036 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744225 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086590 6.428557 12.150748 27 6 0 0.735336 6.902411 13.404882 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734897 9.169365 12.537025 30 6 0 1.085692 8.685215 11.287148 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361690 7.901451 0.481394 33 1 0 4.795015 5.055299 3.466189 34 1 0 1.195820 6.324223 3.179036 35 1 0 -0.316386 10.018553 1.665167 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577282 4.609405 9.956270 38 1 0 1.227737 5.360877 12.019496 39 1 0 0.600379 6.214921 14.232782 40 1 0 0.596791 10.233725 12.693955 41 1 0 1.225632 9.366190 10.455146 42 1 0 4.677846 8.588590 4.957666 43 1 0 5.001611 6.923051 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661353 5.639523 4.209120 4.811281 7 N 6.514052 5.410069 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766688 4.205559 4.229006 10 N 9.355177 14.604252 11.592049 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616407 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330692 1.343365 4.104842 4.175088 3.827630 18 C 7.068510 2.372146 3.639330 5.067731 4.830369 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395688 6.633327 4.445370 4.352561 24 C 2.561587 8.533875 6.094022 4.903810 4.849484 25 C 3.994698 9.757134 7.091415 6.362677 6.285009 26 C 4.688753 10.839014 8.447847 7.314671 7.206706 27 C 6.067121 12.012619 9.458336 8.653702 8.537782 28 C 6.771413 12.215867 9.308773 9.142331 9.041470 29 C 6.317567 11.273267 8.100340 8.406858 8.332549 30 C 5.007655 10.017593 6.901952 7.022750 6.963900 31 C 8.196017 13.523871 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165825 33 H 5.002100 5.996647 5.601130 2.745878 3.466134 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051006 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159721 7.701147 5.218341 5.081489 38 H 4.401324 10.880094 8.836435 7.161362 7.042737 39 H 6.755793 12.872433 10.486159 9.439936 9.309642 40 H 7.151526 11.626069 8.227749 9.036206 8.973986 41 H 4.956442 9.342211 5.957296 6.587408 6.559563 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918033 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061620 16 C 4.475279 3.854999 3.560116 5.577736 12.911365 17 C 5.184797 4.482953 4.553412 6.620052 13.697030 18 C 5.900348 4.717793 5.056474 6.861016 13.665601 19 C 5.866121 4.240664 4.605395 6.137523 12.895296 20 C 5.215634 3.514260 3.595240 5.044301 12.108641 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990604 6.830284 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301928 10.508400 9.462062 3.719418 4.831976 27 C 12.620210 11.729124 10.728539 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182518 10.905689 10.120754 4.213867 3.512525 30 C 10.813792 9.585573 8.770742 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785432 13.146949 35 H 6.747838 5.627424 6.073651 7.770593 14.310373 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147129 10.566955 9.435001 4.079185 5.631210 39 H 13.417766 12.633828 11.585521 5.824472 3.488062 40 H 12.681056 11.251184 10.572444 4.851354 3.494584 41 H 10.218694 8.839062 8.129405 2.461587 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998971 43 H 3.981910 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589397 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195531 5.650441 4.743410 5.855086 24 C 9.039274 7.619399 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509354 10.012569 8.131284 7.303398 8.254857 27 C 12.774095 11.334873 9.365842 8.561147 9.447978 28 C 13.040303 11.776569 9.626636 8.842445 9.595781 29 C 12.078872 10.971218 8.707084 7.933530 8.578063 30 C 10.736697 9.601394 7.367133 6.560580 7.248411 31 C 14.413016 13.184205 10.998362 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067667 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689704 6.816542 38 H 11.481282 9.846269 8.173426 7.352793 8.398450 39 H 13.641699 12.119755 10.246306 9.451097 10.383327 40 H 12.469286 11.511965 9.159496 8.424864 8.945172 41 H 10.031183 9.057581 6.731263 5.943816 6.505299 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993474 22 C 4.496929 5.669807 6.089220 5.470136 4.288867 23 C 6.443188 7.632937 8.229559 7.774557 6.664530 24 C 6.548689 7.633809 7.999288 7.380097 6.304283 25 C 7.851818 8.847345 9.090758 8.413259 7.412850 26 C 8.979902 10.010932 10.346698 9.736209 8.728453 27 C 10.203102 11.171028 11.414686 10.762290 9.809441 28 C 10.436159 11.302924 11.375514 10.633685 9.759845 29 C 9.488976 10.292182 10.250907 9.440881 8.607175 30 C 8.163724 9.024853 9.053236 8.259841 7.358775 31 C 11.795117 12.613642 12.624017 11.864160 11.041691 32 H 5.005561 5.248925 5.513555 5.407298 5.112090 33 H 4.298771 5.443532 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298822 8.492480 9.167835 8.784354 7.692202 38 H 9.029282 10.128570 10.602683 10.077393 9.028756 39 H 11.088517 12.080352 12.383963 11.772524 10.809199 40 H 9.900604 10.605993 10.423791 9.553114 8.808432 41 H 7.490976 8.284588 8.200095 7.335859 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294521 6.644907 7.241356 8.686907 34 H 3.877925 4.602573 6.254225 6.589411 7.958677 35 H 6.017404 7.071569 9.156895 8.892206 9.919480 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766175 4.061771 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121788 43 H 2.774476 3.498904 5.240924 5.406960 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514780 13.762913 13.980270 12.975094 11.647436 33 H 9.542527 10.893596 11.451542 10.755937 9.386307 34 H 8.972984 10.252525 10.626293 9.791795 8.445584 35 H 11.171564 12.191693 12.097091 10.955529 9.814588 36 H 6.257557 7.326546 7.312980 6.216655 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324860 9.473228 9.583813 8.563343 7.278410 43 H 7.728785 8.978039 9.337702 8.526205 7.202055 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012835 5.207629 3.827118 0.000000 35 H 13.300732 6.174463 7.348741 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001215 10.079050 38 H 4.580096 12.516864 9.272427 8.892850 11.458202 39 H 2.671814 14.649748 11.612890 11.070311 13.162562 40 H 2.675402 13.315045 11.383886 10.304209 11.068621 41 H 4.599145 10.896246 8.953759 7.886459 8.948024 42 H 10.905729 4.580045 3.836975 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223464 0.000000 39 H 8.329294 4.671250 2.453895 0.000000 40 H 6.537292 6.331608 4.959601 4.303347 0.000000 41 H 4.105426 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496518 10.406143 8.900093 43 H 3.322580 6.073735 7.688789 9.800077 9.057594 41 42 43 41 H 0.000000 42 H 6.537946 0.000000 43 H 6.687906 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350468654 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000012 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3033. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3033. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2849 2603. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000413 -0.000000046 -0.000000155 2 9 -0.000000731 -0.000000127 0.000000415 3 9 -0.000000573 0.000000134 -0.000000065 4 8 -0.000000015 0.000000134 -0.000000113 5 1 -0.000000127 -0.000000025 0.000000030 6 7 -0.000000571 0.000000458 -0.000000454 7 7 -0.000000733 0.000000389 -0.000000413 8 7 -0.000000413 0.000000377 -0.000000372 9 7 0.000000249 0.000000125 0.000000071 10 7 0.000001124 -0.000000413 0.000000379 11 6 -0.000000769 0.000000435 -0.000000435 12 6 -0.000000441 0.000000374 -0.000000453 13 6 -0.000000331 0.000000280 -0.000000353 14 6 -0.000000171 0.000000123 -0.000000245 15 6 -0.000000545 0.000000116 -0.000000042 16 6 -0.000000535 -0.000000045 0.000000128 17 6 -0.000000679 0.000000063 0.000000264 18 6 -0.000000732 0.000000170 0.000000482 19 6 -0.000000930 -0.000000806 0.000000064 20 6 -0.000000788 0.000000300 -0.000000085 21 6 -0.000000031 0.000000083 -0.000000180 22 6 0.000000114 -0.000000113 0.000000020 23 6 0.000000560 -0.000000143 0.000000115 24 6 0.000000478 -0.000000195 0.000000130 25 6 0.000000635 -0.000000164 0.000000135 26 6 0.000000884 -0.000000232 0.000000153 27 6 0.000001028 -0.000000317 0.000000197 28 6 0.000000890 -0.000000304 0.000000246 29 6 0.000000628 -0.000000236 0.000000218 30 6 0.000000514 -0.000000190 0.000000160 31 6 0.000001008 -0.000000349 0.000000359 32 1 -0.000000963 0.000000473 -0.000000443 33 1 -0.000000216 0.000000344 -0.000000418 34 1 -0.000000393 -0.000000034 0.000000115 35 1 -0.000000964 -0.000000261 0.000000465 36 1 -0.000000194 0.000000129 -0.000000011 37 1 0.000000763 -0.000000189 0.000000073 38 1 0.000001012 -0.000000232 0.000000089 39 1 0.000001226 -0.000000323 0.000000228 40 1 0.000000520 -0.000000260 0.000000279 41 1 0.000000302 -0.000000154 0.000000135 42 1 -0.000000397 0.000000331 -0.000000331 43 1 -0.000000107 0.000000319 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001226 RMS 0.000000441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000544 RMS 0.000000065 Search for a local minimum. Step number 147 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 Trust test= 0.00D+00 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-3.07739211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 -0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08221 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10561 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00005 0.00005 -3.06302 D80 0.07792 0.00000 0.00000 0.00005 0.00005 0.07797 D81 0.09101 0.00000 0.00000 0.00005 0.00005 0.09106 D82 -3.05119 0.00000 0.00000 0.00005 0.00005 -3.05114 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-8.491308D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184788 5.343185 7.723523 2 9 0 -0.332770 7.422861 1.451157 3 9 0 2.956469 10.172030 4.812077 4 8 0 2.719881 5.928275 5.038330 5 1 0 1.770013 5.751504 5.008540 6 7 0 5.165560 6.084189 1.616191 7 7 0 4.921306 8.146232 2.518981 8 7 0 4.750159 7.190515 3.460051 9 7 0 1.883254 7.714275 8.752760 10 7 0 -0.100700 9.169685 15.948715 11 6 0 5.167461 7.431741 1.436026 12 6 0 4.895164 5.971166 2.902126 13 6 0 4.418458 7.541072 4.817354 14 6 0 2.919763 7.320820 5.137692 15 6 0 2.017161 8.107181 4.122113 16 6 0 1.204389 7.406629 3.225041 17 6 0 0.443670 8.112394 2.303399 18 6 0 0.410604 9.510716 2.296932 19 6 0 1.250644 10.169621 3.163456 20 6 0 2.056191 9.500042 4.038300 21 6 0 2.568442 7.838158 6.474820 22 6 0 2.205168 7.114602 7.599463 23 6 0 1.744215 5.491289 9.353240 24 6 0 1.633761 6.831452 9.734283 25 6 0 1.264324 7.310650 11.076050 26 6 0 1.086643 6.428561 12.150762 27 6 0 0.735391 6.902414 13.404896 28 6 0 0.556610 8.278246 13.604550 29 6 0 0.734844 9.169359 12.537014 30 6 0 1.085639 8.685209 11.287137 31 6 0 0.194130 8.770667 14.897388 32 1 0 5.361699 7.901439 0.481399 33 1 0 4.794999 5.055287 3.466189 34 1 0 1.195813 6.324236 3.179030 35 1 0 -0.316364 10.018578 1.665160 36 1 0 2.580952 8.914991 6.606244 37 1 0 1.577267 4.609405 9.956268 38 1 0 1.227837 5.360886 12.019519 39 1 0 0.600477 6.214928 14.232806 40 1 0 0.596697 10.233716 12.693935 41 1 0 1.225539 9.366181 10.455125 42 1 0 4.677850 8.588576 4.957671 43 1 0 5.001602 6.923035 5.505286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071472 0.000000 3 F 5.691199 5.447275 0.000000 4 O 2.799806 4.941687 4.256362 0.000000 5 H 2.776669 4.457589 4.581193 0.966635 0.000000 6 N 6.836197 5.661353 5.639524 4.209120 4.811284 7 N 6.514050 5.410067 3.636308 4.014066 4.675818 8 N 5.307631 5.470449 3.732926 2.864654 3.653744 9 N 2.602368 7.636039 4.766690 4.205560 4.229005 10 N 9.355177 14.604260 11.592052 11.725993 11.613395 11 C 7.265742 5.500259 4.878052 4.607347 5.208522 12 C 5.566539 5.616406 5.005369 3.049108 3.775155 13 C 4.273851 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542898 3.622771 2.371066 2.465948 2.529042 16 C 5.045326 2.347293 3.638119 2.787519 2.498047 17 C 6.330699 1.343365 4.104842 4.175088 3.827633 18 C 7.068516 2.372146 3.639330 5.067731 4.830371 19 C 6.705320 3.603312 2.372298 4.864445 4.815999 20 C 5.556695 4.088413 1.364112 3.768031 3.882628 21 C 2.816263 5.816071 2.891754 2.394595 2.672375 22 C 1.775872 6.658664 4.204978 2.869094 2.959776 23 C 1.694703 8.395698 6.633330 4.445372 4.352562 24 C 2.561587 8.533884 6.094024 4.903811 4.849484 25 C 3.994698 9.757144 7.091418 6.362678 6.285009 26 C 4.688754 10.839045 8.447846 7.314673 7.206714 27 C 6.067121 12.012648 9.458336 8.653703 8.537789 28 C 6.771412 12.215876 9.308776 9.142331 9.041469 29 C 6.317567 11.273255 8.100347 8.406858 8.332541 30 C 5.007654 10.017579 6.901959 7.022750 6.963890 31 C 8.196017 13.523880 10.550253 10.566912 10.458875 32 H 8.311785 5.796244 5.449357 5.624784 6.165828 33 H 5.002097 5.996647 5.601131 2.745879 3.466137 34 H 4.753204 2.555208 4.535667 2.436507 2.001209 35 H 8.051013 2.604575 4.542914 6.109634 5.808535 36 H 3.763384 6.106647 2.222655 3.376111 3.635647 37 H 2.427482 9.159732 7.701149 5.218343 5.081491 38 H 4.401325 10.880143 8.836430 7.161364 7.042753 39 H 6.755794 12.872474 10.486157 9.439938 9.309654 40 H 7.151525 11.626042 8.227758 9.036205 8.973972 41 H 4.956441 9.342176 5.957307 6.587406 6.559545 42 H 4.939419 6.225821 2.343433 3.304141 4.062891 43 H 3.918027 6.718728 3.901164 2.532557 3.473097 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331875 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781254 11.376279 15 C 4.503839 3.317471 2.957682 4.649215 12.061623 16 C 4.475279 3.854997 3.560115 5.577740 12.911371 17 C 5.184797 4.482951 4.553412 6.620058 13.697037 18 C 5.900348 4.717792 5.056473 6.861022 13.665610 19 C 5.866120 4.240662 4.605394 6.137528 12.895303 20 C 5.215635 3.514259 3.595240 5.044304 12.108645 21 C 5.781670 4.612975 3.777322 2.381983 9.932370 22 C 6.754644 5.852603 4.859781 1.339154 8.902270 23 C 8.480511 7.990602 6.830282 2.306854 7.773969 24 C 8.884561 8.037237 7.014759 1.343506 6.862569 25 C 10.305959 9.343187 8.376689 2.437962 5.390933 26 C 11.301918 10.508389 9.462049 3.719417 4.831976 27 C 12.620201 11.729114 10.728528 4.859946 3.508643 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182525 10.905698 10.120763 4.213869 3.512525 30 C 10.813799 9.585582 8.770752 2.828774 4.834504 31 C 14.433381 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595173 14.025319 34 H 4.273053 4.199361 3.669168 5.785435 13.146953 35 H 6.747838 5.627422 6.073651 7.770599 14.310383 36 H 6.292398 4.772208 4.192590 2.556567 9.723059 37 H 9.198246 8.888475 7.676602 3.343991 7.714994 38 H 11.147111 10.566934 9.434977 4.079182 5.631211 39 H 13.417752 12.633812 11.585503 5.824471 3.488062 40 H 12.681068 11.251200 10.572460 4.851357 3.494584 41 H 10.218709 8.839081 8.129424 2.461591 5.654825 42 H 4.204201 2.490411 2.050041 4.793420 11.998970 43 H 3.981910 3.228108 2.077921 4.571241 11.838332 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563215 1.569859 0.000000 16 C 4.348234 3.973241 3.589397 2.570623 1.398610 17 C 4.850756 4.975855 4.737649 3.845886 2.404916 18 C 5.262223 5.745081 5.127857 4.377378 2.807529 19 C 5.081482 5.565775 4.436181 3.846978 2.400048 20 C 4.552988 4.669435 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431361 22 C 6.845707 5.532494 3.580594 2.571670 3.621122 23 C 8.841167 7.195529 5.650438 4.743411 5.855091 24 C 9.039272 7.619397 5.695111 4.798118 5.768096 25 C 10.400923 9.043796 7.012341 6.164794 7.039777 26 C 11.509344 10.012557 8.131269 7.303397 8.254867 27 C 12.774086 11.334863 9.365828 8.561146 9.447987 28 C 13.040302 11.776567 9.626635 8.842446 9.595784 29 C 12.078880 10.971225 8.707094 7.933533 8.578060 30 C 10.736705 9.601401 7.367144 6.560582 7.248408 31 C 14.413015 13.184204 10.998361 10.236348 10.948526 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178598 34 H 4.476451 3.726463 3.814477 2.793124 2.177823 35 H 6.067666 6.713542 6.204265 5.459752 3.890423 36 H 5.968351 5.267084 2.909332 2.193815 2.672325 37 H 9.666933 7.913517 6.563191 5.689705 6.816547 38 H 11.481263 9.846247 8.173399 7.352789 8.398464 39 H 13.641685 12.119739 10.246286 9.451095 10.383339 40 H 12.469300 11.511979 9.159514 8.424868 8.945166 41 H 10.031199 9.057598 6.731287 5.943820 6.505289 42 H 3.738980 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764066 2.371305 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364769 0.000000 21 C 3.550763 4.689415 4.990838 4.258808 2.993474 22 C 4.496933 5.669811 6.089224 5.470139 4.288869 23 C 6.443195 7.632946 8.229568 7.774564 6.664534 24 C 6.548696 7.633817 7.999297 7.380103 6.304287 25 C 7.851824 8.847354 9.090767 8.413266 7.412854 26 C 8.979921 10.010957 10.346723 9.736226 8.728462 27 C 10.203119 11.171051 11.414709 10.762306 9.809450 28 C 10.436165 11.302932 11.375522 10.633693 9.759849 29 C 9.488969 10.292173 10.250899 9.440877 8.607174 30 C 8.163716 9.024842 9.053226 8.259836 7.358774 31 C 11.795122 12.613649 12.624026 11.864167 11.041696 32 H 5.005560 5.248924 5.513554 5.407297 5.112090 33 H 4.298772 5.443533 6.359318 6.229809 5.252069 34 H 1.083405 2.128369 3.398279 3.845808 3.400638 35 H 3.401205 2.149078 1.088826 2.173296 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685516 37 H 7.298830 8.492489 9.167845 8.784360 7.692207 38 H 9.029311 10.128608 10.602719 10.077416 9.028768 39 H 11.088542 12.080386 12.383996 11.772546 10.809211 40 H 9.900588 10.605972 10.423772 9.553103 8.808428 41 H 7.490955 8.284560 8.200068 7.335843 6.471750 42 H 4.057577 5.019979 5.112657 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485816 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804267 2.433795 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736673 3.022748 2.510185 1.401663 27 C 7.229222 5.992356 4.407371 3.779617 2.422798 28 C 7.421199 6.335052 5.220265 4.269945 2.798287 29 C 6.471814 5.546467 4.968244 3.758878 2.422719 30 C 5.106329 4.161621 3.791412 2.479558 1.402105 31 C 8.800374 7.748971 6.625305 5.700066 4.228427 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664095 5.294521 6.644904 7.241353 8.686904 34 H 3.877925 4.602576 6.254232 6.589417 7.958683 35 H 6.017405 7.071573 9.156905 8.892215 9.919491 36 H 1.084896 2.090239 4.468541 3.875943 4.928142 37 H 4.850542 3.496398 1.081311 2.233823 2.940845 38 H 6.219147 4.854647 2.718951 2.747662 2.166344 39 H 8.166646 6.883727 5.063789 4.656661 3.406818 40 H 6.950098 6.186251 5.913345 4.627141 3.406991 41 H 4.470020 3.766178 4.061769 2.666666 2.147617 42 H 2.704528 3.907150 6.125393 5.930429 7.121785 43 H 2.774475 3.498901 5.240917 5.406954 6.719442 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427398 1.401957 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454118 3.719679 32 H 12.514771 13.762905 13.980270 12.975102 11.647444 33 H 9.542515 10.893585 11.451540 10.755943 9.386315 34 H 8.973003 10.252542 10.626298 9.791787 8.445575 35 H 11.171593 12.191721 12.097101 10.955520 9.814577 36 H 6.257553 7.326543 7.312981 6.216659 4.919300 37 H 2.892376 4.226072 5.273717 5.306892 4.315679 38 H 1.084938 2.130277 3.387308 3.874960 3.407012 39 H 2.148699 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398521 2.147971 1.084222 42 H 8.324842 9.473212 9.583811 8.563355 7.278424 43 H 7.728761 8.978019 9.337699 8.526218 7.202070 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012840 5.207628 3.827118 0.000000 35 H 13.300742 6.174461 7.348741 4.269267 0.000000 36 H 8.629068 6.802468 5.446032 4.514025 5.833236 37 H 6.606348 10.720660 7.257668 7.001222 10.079060 38 H 4.580097 12.516846 9.272405 8.892881 11.458246 39 H 2.671814 14.649736 11.612873 11.070337 13.162601 40 H 2.675402 13.315058 11.383898 10.304193 11.068597 41 H 4.599146 10.896261 8.953775 7.886436 8.947992 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711541 5.130925 2.772920 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546902 0.000000 38 H 6.615598 2.223473 0.000000 39 H 8.329290 4.671252 2.453896 0.000000 40 H 6.537299 6.331603 4.959601 4.303347 0.000000 41 H 4.105436 4.795778 4.299968 4.959029 2.482000 42 H 2.687252 7.101647 8.496486 10.406119 8.900116 43 H 3.322581 6.073730 7.688748 9.800047 9.057619 41 42 43 41 H 0.000000 42 H 6.537976 0.000000 43 H 6.687939 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2348260112 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1150. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3228 1005. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1784 1280. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000330 0.000000059 0.000000010 2 9 -0.000000844 -0.000000267 0.000000262 3 9 -0.000000618 0.000000095 -0.000000059 4 8 -0.000000233 0.000000056 -0.000000108 5 1 0.000000062 0.000000014 0.000000021 6 7 -0.000000647 0.000000379 -0.000000519 7 7 -0.000000633 0.000000355 -0.000000308 8 7 -0.000000537 0.000000340 -0.000000470 9 7 0.000000262 -0.000000205 -0.000000028 10 7 0.000001127 -0.000000419 0.000000372 11 6 -0.000000784 0.000000477 -0.000000430 12 6 -0.000000309 0.000000425 -0.000000318 13 6 -0.000000256 0.000000304 -0.000000276 14 6 -0.000000293 0.000000106 -0.000000033 15 6 -0.000000394 0.000000013 0.000000103 16 6 -0.000000449 -0.000000042 0.000000172 17 6 -0.000000752 -0.000000363 0.000000278 18 6 -0.000001027 -0.000000255 0.000000083 19 6 -0.000000616 0.000000596 0.000000428 20 6 -0.000000538 -0.000000164 0.000000113 21 6 -0.000000161 0.000000058 0.000000115 22 6 0.000000226 0.000000063 -0.000000088 23 6 0.000000629 -0.000000052 -0.000000057 24 6 0.000000497 -0.000000045 0.000000022 25 6 0.000000626 -0.000000162 0.000000125 26 6 0.000000884 -0.000000222 0.000000185 27 6 0.000000965 -0.000000044 0.000000250 28 6 0.000000873 -0.000000278 0.000000318 29 6 0.000000625 -0.000000399 0.000000413 30 6 0.000000484 -0.000000155 0.000000245 31 6 0.000001129 -0.000000517 -0.000000078 32 1 -0.000000972 0.000000482 -0.000000477 33 1 -0.000000208 0.000000392 -0.000000446 34 1 -0.000000414 -0.000000036 0.000000125 35 1 -0.000001150 -0.000000105 0.000000315 36 1 -0.000000198 -0.000000049 -0.000000058 37 1 0.000000787 -0.000000080 0.000000004 38 1 0.000000956 -0.000000189 0.000000077 39 1 0.000001197 -0.000000294 0.000000116 40 1 0.000000589 -0.000000356 0.000000243 41 1 0.000000346 -0.000000197 0.000000202 42 1 -0.000000398 0.000000286 -0.000000365 43 1 -0.000000160 0.000000394 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001197 RMS 0.000000442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000590 RMS 0.000000083 Search for a local minimum. Step number 148 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -3.64D-12 DEPred=-8.49D-12 R= 4.28D-01 Trust test= 4.28D-01 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-6.56657121D-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: 0.31667 0.68333 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 -0.00000 0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 -0.00000 0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 -0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 0.00000 2.57780 R5 1.82668 -0.00000 -0.00000 0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 -0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 -0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 0.00000 2.72225 R13 2.53063 -0.00000 -0.00000 0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 -0.00000 0.00000 -0.00000 2.53886 R15 2.19682 0.00000 -0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 -0.00000 0.00000 2.04375 R17 2.04146 -0.00000 -0.00000 0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 -0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 -0.00000 0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 -0.00000 0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 -0.00000 0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 -0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 -0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 -0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 -0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 -0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 -0.00000 0.00000 2.57904 R31 2.61870 -0.00000 -0.00000 0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 -0.00000 0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 -0.00000 0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 -0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 -0.00000 0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 -0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 -0.00000 0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 -0.00000 0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 -0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 -0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 -0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 -0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 -0.00000 0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 -0.00000 0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 -0.00000 0.00000 1.89865 A3 1.78691 -0.00000 -0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 -0.00000 0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 -0.00000 0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 -0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 0.00000 2.01235 A10 2.15040 0.00000 -0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 0.00000 -0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 -0.00000 0.00000 1.92611 A13 2.21523 -0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 -0.00000 0.00000 -0.00000 2.14184 A15 1.96406 0.00000 -0.00000 0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 -0.00000 0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 0.00000 0.00000 -0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 0.00000 -0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 -0.00000 0.00000 -0.00000 2.06864 A30 2.08259 0.00000 -0.00000 0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 0.00000 2.13207 A32 2.06633 -0.00000 -0.00000 0.00000 -0.00000 2.06633 A33 2.06811 0.00000 -0.00000 0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 -0.00000 0.00000 2.09041 A35 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 0.00000 2.05071 A37 2.07689 -0.00000 -0.00000 0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 -0.00000 0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 -0.00000 0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 -0.00000 0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 -0.00000 0.00000 -0.00000 2.10769 A42 2.10775 0.00000 0.00000 -0.00000 0.00000 2.10775 A43 2.23261 -0.00000 -0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 -0.00000 0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 0.00000 2.00751 A46 1.96466 0.00000 -0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 0.00000 1.94606 A50 2.10036 -0.00000 -0.00000 0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 -0.00000 0.00000 -0.00000 2.00009 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 -0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 -0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 0.00000 2.10605 A60 2.07021 0.00000 -0.00000 0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 -0.00000 0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 -0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 0.00000 2.09639 A67 2.09093 0.00000 -0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 -0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 -0.00000 0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 -0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 0.00000 1.26632 D8 0.00282 -0.00000 -0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 -0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 -0.00000 0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 -0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 -0.00000 0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 -0.00000 0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 -0.00000 0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 -0.00000 0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 -0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 -0.00000 0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 -0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 0.00000 -0.32774 D22 -2.40450 0.00000 0.00000 -0.00000 0.00000 -2.40450 D23 -1.31286 -0.00000 0.00000 -0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 0.00000 0.77829 D26 0.01060 -0.00000 -0.00000 -0.00000 -0.00000 0.01060 D27 -3.08221 -0.00000 -0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 -0.00000 0.00000 -0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 -0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 -0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 -0.00000 0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 -0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 -0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 -0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 -0.00000 -0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 -0.00000 0.00000 -0.00000 0.10805 D46 -3.02065 -0.00000 -0.00000 0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 -0.00000 0.00000 -0.00000 -1.94748 D48 1.20701 -0.00000 -0.00000 0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 -0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 -0.00000 0.00000 -0.00000 -0.89375 D51 -3.10561 -0.00000 -0.00000 0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 -0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 -0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 -0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 -0.00000 0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 -0.00000 0.00000 0.07783 D59 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 -0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 -0.00000 0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 -0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 -0.00000 0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 -0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 -0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 -0.00000 0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 -0.00000 0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 -0.00000 0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 -0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 0.00000 3.13783 D77 -3.12292 -0.00000 -0.00000 0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 -0.00000 0.00000 -0.00000 0.00676 D79 -3.06302 -0.00000 -0.00003 -0.00000 -0.00003 -3.06305 D80 0.07797 -0.00000 -0.00003 -0.00000 -0.00003 0.07793 D81 0.09106 -0.00000 -0.00003 -0.00000 -0.00003 0.09103 D82 -3.05114 -0.00000 -0.00003 -0.00000 -0.00003 -3.05117 D83 -3.13873 0.00000 -0.00000 0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 -0.00000 -0.00000 -0.00000 0.01008 D85 0.00347 0.00000 -0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 -0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 -0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 -0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 -0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 -0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 -0.00000 0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 -0.00000 0.00000 -0.00000 0.00067 D104 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.831602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184798 5.343186 7.723524 2 9 0 -0.332774 7.422844 1.451164 3 9 0 2.956460 10.172031 4.812075 4 8 0 2.719891 5.928275 5.038332 5 1 0 1.770024 5.751499 5.008542 6 7 0 5.165563 6.084197 1.616188 7 7 0 4.921302 8.146240 2.518978 8 7 0 4.750161 7.190523 3.460049 9 7 0 1.883257 7.714275 8.752760 10 7 0 -0.100703 9.169687 15.948712 11 6 0 5.167458 7.431749 1.436023 12 6 0 4.895170 5.971174 2.902124 13 6 0 4.418460 7.541079 4.817352 14 6 0 2.919767 7.320820 5.137692 15 6 0 2.017159 8.107177 4.122114 16 6 0 1.204389 7.406620 3.225045 17 6 0 0.443664 8.112381 2.303404 18 6 0 0.410592 9.510703 2.296936 19 6 0 1.250631 10.169613 3.163457 20 6 0 2.056183 9.500038 4.038300 21 6 0 2.568445 7.838158 6.474820 22 6 0 2.205174 7.114602 7.599463 23 6 0 1.744222 5.491289 9.353241 24 6 0 1.633763 6.831452 9.734283 25 6 0 1.264325 7.310650 11.076049 26 6 0 1.086607 6.428558 12.150753 27 6 0 0.735353 6.902412 13.404887 28 6 0 0.556609 8.278247 13.604548 29 6 0 0.734880 9.169363 12.537021 30 6 0 1.085675 8.685213 11.287144 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361692 7.901448 0.481395 33 1 0 4.795010 5.055295 3.466188 34 1 0 1.195817 6.324227 3.179034 35 1 0 -0.316379 10.018561 1.665165 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577278 4.609405 9.956269 38 1 0 1.227769 5.360880 12.019504 39 1 0 0.600410 6.214923 14.232790 40 1 0 0.596761 10.233722 12.693948 41 1 0 1.225602 9.366187 10.455139 42 1 0 4.677848 8.588585 4.957668 43 1 0 5.001608 6.923045 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071467 0.000000 3 F 5.691199 5.447275 0.000000 4 O 2.799806 4.941687 4.256362 0.000000 5 H 2.776668 4.457588 4.581193 0.966635 0.000000 6 N 6.836199 5.661354 5.639522 4.209120 4.811283 7 N 6.514052 5.410069 3.636307 4.014066 4.675817 8 N 5.307633 5.470450 3.732925 2.864655 3.653743 9 N 2.602368 7.636035 4.766689 4.205560 4.229005 10 N 9.355177 14.604253 11.592050 11.725992 11.613395 11 C 7.265744 5.500260 4.878051 4.607347 5.208521 12 C 5.566542 5.616407 5.005368 3.049109 3.775154 13 C 4.273853 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529041 16 C 5.045323 2.347293 3.638119 2.787518 2.498045 17 C 6.330694 1.343365 4.104842 4.175087 3.827632 18 C 7.068512 2.372146 3.639330 5.067731 4.830370 19 C 6.705317 3.603312 2.372298 4.864445 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816263 5.816070 2.891753 2.394595 2.672376 22 C 1.775872 6.658661 4.204978 2.869094 2.959776 23 C 1.694703 8.395691 6.633329 4.445371 4.352560 24 C 2.561587 8.533877 6.094023 4.903810 4.849483 25 C 3.994698 9.757137 7.091417 6.362677 6.285008 26 C 4.688754 10.839024 8.447848 7.314672 7.206708 27 C 6.067121 12.012628 9.458336 8.653703 8.537783 28 C 6.771413 12.215869 9.308774 9.142331 9.041468 29 C 6.317567 11.273262 8.100343 8.406858 8.332546 30 C 5.007654 10.017588 6.901955 7.022750 6.963896 31 C 8.196018 13.523873 10.550251 10.566912 10.458875 32 H 8.311787 5.796245 5.449356 5.624784 6.165827 33 H 5.002100 5.996647 5.601130 2.745879 3.466136 34 H 4.753200 2.555208 4.535667 2.436507 2.001207 35 H 8.051008 2.604575 4.542914 6.109634 5.808534 36 H 3.763383 6.106647 2.222654 3.376111 3.635648 37 H 2.427481 9.159724 7.701148 5.218342 5.081490 38 H 4.401325 10.880110 8.836434 7.161363 7.042741 39 H 6.755794 12.872445 10.486159 9.439937 9.309646 40 H 7.151526 11.626060 8.227752 9.036206 8.973981 41 H 4.956442 9.342199 5.957300 6.587407 6.559556 42 H 4.939421 6.225821 2.343432 3.304141 4.062891 43 H 3.918031 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684516 12.123629 14 C 4.355896 3.397812 2.486324 3.781254 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061620 16 C 4.475279 3.854998 3.560116 5.577737 12.911366 17 C 5.184797 4.482952 4.553412 6.620054 13.697032 18 C 5.900348 4.717792 5.056473 6.861018 13.665603 19 C 5.866120 4.240663 4.605394 6.137525 12.895298 20 C 5.215634 3.514259 3.595240 5.044302 12.108642 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990604 6.830284 2.306854 7.773969 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301925 10.508397 9.462059 3.719418 4.831976 27 C 12.620208 11.729121 10.728536 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182520 10.905691 10.120757 4.213868 3.512525 30 C 10.813795 9.585576 8.770745 2.828773 4.834504 31 C 14.433382 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273054 4.199362 3.669169 5.785432 13.146949 35 H 6.747838 5.627423 6.073651 7.770594 14.310375 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198248 8.888476 7.676604 3.343991 7.714996 38 H 11.147124 10.566949 9.434994 4.079184 5.631210 39 H 13.417762 12.633823 11.585516 5.824472 3.488062 40 H 12.681060 11.251189 10.572449 4.851355 3.494584 41 H 10.218699 8.839068 8.129411 2.461588 5.654825 42 H 4.204201 2.490411 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571243 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563215 1.569858 0.000000 16 C 4.348235 3.973241 3.589397 2.570623 1.398610 17 C 4.850756 4.975855 4.737650 3.845886 2.404916 18 C 5.262223 5.745081 5.127858 4.377378 2.807529 19 C 5.081482 5.565775 4.436181 3.846978 2.400048 20 C 4.552988 4.669435 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621120 23 C 8.841169 7.195531 5.650440 4.743410 5.855088 24 C 9.039274 7.619399 5.695113 4.798118 5.768093 25 C 10.400924 9.043798 7.012343 6.164793 7.039775 26 C 11.509352 10.012566 8.131280 7.303398 8.254861 27 C 12.774093 11.334871 9.365838 8.561147 9.447981 28 C 13.040303 11.776569 9.626636 8.842445 9.595782 29 C 12.078875 10.971220 8.707087 7.933531 8.578062 30 C 10.736699 9.601397 7.367137 6.560581 7.248409 31 C 14.413015 13.184206 10.998362 10.236347 10.948523 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067666 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267084 2.909331 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689705 6.816544 38 H 11.481277 9.846263 8.173418 7.352792 8.398455 39 H 13.641695 12.119751 10.246300 9.451097 10.383331 40 H 12.469290 11.511970 9.159502 8.424866 8.945170 41 H 10.031188 9.057587 6.731270 5.943817 6.505296 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764066 2.371306 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364769 0.000000 21 C 3.550762 4.689414 4.990837 4.258807 2.993474 22 C 4.496930 5.669808 6.089222 5.470137 4.288868 23 C 6.443190 7.632940 8.229562 7.774559 6.664532 24 C 6.548691 7.633811 7.999291 7.380099 6.304285 25 C 7.851820 8.847348 9.090760 8.413262 7.412852 26 C 8.979908 10.010940 10.346706 9.736215 8.728457 27 C 10.203107 11.171035 11.414693 10.762295 9.809444 28 C 10.436160 11.302926 11.375516 10.633687 9.759846 29 C 9.488973 10.292179 10.250904 9.440879 8.607174 30 C 8.163721 9.024849 9.053232 8.259839 7.358775 31 C 11.795118 12.613643 12.624019 11.864162 11.041693 32 H 5.005560 5.248924 5.513554 5.407297 5.112089 33 H 4.298772 5.443533 6.359318 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845808 3.400638 35 H 3.401205 2.149079 1.088826 2.173296 3.395539 36 H 3.950014 4.870996 4.861632 3.898282 2.685515 37 H 7.298825 8.492483 9.167839 8.784356 7.692204 38 H 9.029292 10.128582 10.602695 10.077400 9.028760 39 H 11.088525 12.080363 12.383974 11.772531 10.809203 40 H 9.900598 10.605986 10.423784 9.553110 8.808430 41 H 7.490969 8.284579 8.200086 7.335854 6.471754 42 H 4.057578 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804267 2.433795 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736674 3.022748 2.510185 1.401663 27 C 7.229223 5.992356 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161621 3.791413 2.479558 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644907 7.241355 8.686907 34 H 3.877924 4.602574 6.254227 6.589412 7.958679 35 H 6.017404 7.071570 9.156898 8.892209 9.919483 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940846 38 H 6.219151 4.854649 2.718950 2.747663 2.166344 39 H 8.166648 6.883728 5.063788 4.656661 3.406818 40 H 6.950095 6.186249 5.913346 4.627141 3.406991 41 H 4.470016 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125395 5.930432 7.121787 43 H 2.774476 3.498904 5.240922 5.406959 6.719446 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514778 13.762911 13.980270 12.975096 11.647438 33 H 9.542524 10.893594 11.451542 10.755939 9.386310 34 H 8.972990 10.252530 10.626294 9.791792 8.445580 35 H 11.171573 12.191701 12.097093 10.955526 9.814584 36 H 6.257556 7.326545 7.312980 6.216656 4.919297 37 H 2.892375 4.226071 5.273719 5.306895 4.315682 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324855 9.473223 9.583813 8.563347 7.278414 43 H 7.728778 8.978033 9.337702 8.526209 7.202060 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012836 5.207629 3.827118 0.000000 35 H 13.300734 6.174462 7.348741 4.269267 0.000000 36 H 8.629067 6.802467 5.446032 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001217 10.079053 38 H 4.580096 12.516859 9.272422 8.892860 11.458216 39 H 2.671814 14.649745 11.612886 11.070319 13.162574 40 H 2.675402 13.315049 11.383890 10.304203 11.068612 41 H 4.599145 10.896250 8.953764 7.886451 8.948013 42 H 10.905728 4.580045 3.836974 4.518339 6.150423 43 H 10.711543 5.130925 2.772920 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615603 2.223467 0.000000 39 H 8.329293 4.671251 2.453896 0.000000 40 H 6.537294 6.331607 4.959601 4.303347 0.000000 41 H 4.105429 4.795782 4.299968 4.959029 2.482000 42 H 2.687251 7.101650 8.496508 10.406136 8.900100 43 H 3.322581 6.073734 7.688777 9.800068 9.057602 41 42 43 41 H 0.000000 42 H 6.537955 0.000000 43 H 6.687917 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349646065 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000028 -0.000017 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3340 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3085 2941. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000344 0.000000036 0.000000048 2 9 -0.000000799 -0.000000223 0.000000319 3 9 -0.000000567 0.000000152 -0.000000026 4 8 -0.000000130 0.000000083 -0.000000106 5 1 -0.000000023 0.000000002 0.000000012 6 7 -0.000000594 0.000000443 -0.000000458 7 7 -0.000000687 0.000000427 -0.000000390 8 7 -0.000000463 0.000000339 -0.000000369 9 7 0.000000252 -0.000000183 0.000000054 10 7 0.000001136 -0.000000432 0.000000335 11 6 -0.000000776 0.000000405 -0.000000450 12 6 -0.000000397 0.000000363 -0.000000439 13 6 -0.000000277 0.000000297 -0.000000283 14 6 -0.000000264 0.000000077 -0.000000005 15 6 -0.000000361 -0.000000029 0.000000129 16 6 -0.000000529 -0.000000076 0.000000103 17 6 -0.000000767 -0.000000182 0.000000243 18 6 -0.000000999 -0.000000298 0.000000156 19 6 -0.000000770 0.000000472 0.000000250 20 6 -0.000000562 -0.000000101 0.000000098 21 6 -0.000000136 0.000000038 0.000000072 22 6 0.000000183 0.000000023 -0.000000079 23 6 0.000000604 -0.000000054 -0.000000047 24 6 0.000000509 -0.000000061 -0.000000011 25 6 0.000000640 -0.000000195 0.000000117 26 6 0.000000900 -0.000000216 0.000000115 27 6 0.000001029 -0.000000300 0.000000183 28 6 0.000000897 -0.000000319 0.000000226 29 6 0.000000635 -0.000000258 0.000000210 30 6 0.000000505 -0.000000212 0.000000172 31 6 0.000001010 -0.000000352 0.000000350 32 1 -0.000000967 0.000000486 -0.000000460 33 1 -0.000000213 0.000000374 -0.000000432 34 1 -0.000000400 -0.000000053 0.000000116 35 1 -0.000001075 -0.000000138 0.000000361 36 1 -0.000000190 -0.000000003 -0.000000057 37 1 0.000000790 -0.000000066 -0.000000006 38 1 0.000000987 -0.000000168 0.000000100 39 1 0.000001217 -0.000000303 0.000000192 40 1 0.000000539 -0.000000292 0.000000275 41 1 0.000000308 -0.000000187 0.000000191 42 1 -0.000000395 0.000000321 -0.000000357 43 1 -0.000000145 0.000000366 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001217 RMS 0.000000435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000045 Search for a local minimum. Step number 149 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -1.18D-11 DEPred=-1.83D-11 R= 6.46D-01 Trust test= 6.46D-01 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.25422765D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10775 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 -0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00009 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40450 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94748 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 -0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06305 0.00000 0.00000 0.00001 0.00001 -3.06304 D80 0.07793 0.00000 0.00000 0.00001 0.00001 0.07795 D81 0.09103 0.00000 0.00000 0.00001 0.00001 0.09104 D82 -3.05117 0.00000 0.00000 0.00001 0.00001 -3.05116 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.287966D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184793 5.343186 7.723523 2 9 0 -0.332771 7.422850 1.451160 3 9 0 2.956461 10.172031 4.812077 4 8 0 2.719887 5.928275 5.038332 5 1 0 1.770020 5.751501 5.008539 6 7 0 5.165562 6.084193 1.616190 7 7 0 4.921305 8.146237 2.518980 8 7 0 4.750160 7.190520 3.460050 9 7 0 1.883255 7.714276 8.752760 10 7 0 -0.100700 9.169684 15.948714 11 6 0 5.167460 7.431745 1.436025 12 6 0 4.895167 5.971171 2.902126 13 6 0 4.418459 7.541077 4.817354 14 6 0 2.919765 7.320820 5.137692 15 6 0 2.017160 8.107179 4.122114 16 6 0 1.204390 7.406623 3.225043 17 6 0 0.443667 8.112385 2.303401 18 6 0 0.410597 9.510707 2.296933 19 6 0 1.250635 10.169617 3.163456 20 6 0 2.056185 9.500039 4.038300 21 6 0 2.568443 7.838159 6.474820 22 6 0 2.205171 7.114602 7.599463 23 6 0 1.744219 5.491290 9.353240 24 6 0 1.633762 6.831454 9.734282 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086621 6.428559 12.150756 27 6 0 0.735368 6.902413 13.404890 28 6 0 0.556610 8.278246 13.604549 29 6 0 0.734867 9.169362 12.537019 30 6 0 1.085661 8.685212 11.287142 31 6 0 0.194130 8.770667 14.897388 32 1 0 5.361696 7.901443 0.481398 33 1 0 4.795004 5.055292 3.466190 34 1 0 1.195816 6.324230 3.179032 35 1 0 -0.316373 10.018567 1.665161 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577273 4.609406 9.956268 38 1 0 1.227795 5.360882 12.019509 39 1 0 0.600436 6.214924 14.232795 40 1 0 0.596738 10.233719 12.693944 41 1 0 1.225578 9.366186 10.455135 42 1 0 4.677848 8.588582 4.957669 43 1 0 5.001605 6.923043 5.505286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071468 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776670 4.457587 4.581192 0.966635 0.000000 6 N 6.836197 5.661351 5.639524 4.209120 4.811281 7 N 6.514051 5.410068 3.636309 4.014066 4.675817 8 N 5.307632 5.470449 3.732926 2.864655 3.653742 9 N 2.602368 7.636037 4.766688 4.205559 4.229007 10 N 9.355177 14.604258 11.592050 11.725991 11.613397 11 C 7.265743 5.500259 4.878053 4.607348 5.208520 12 C 5.566540 5.616405 5.005368 3.049108 3.775152 13 C 4.273852 5.824038 3.009881 2.352681 3.202087 14 C 3.337325 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045323 2.347293 3.638119 2.787519 2.498044 17 C 6.330695 1.343365 4.104842 4.175088 3.827631 18 C 7.068513 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658663 4.204976 2.869093 2.959778 23 C 1.694703 8.395694 6.633327 4.445370 4.352562 24 C 2.561587 8.533880 6.094021 4.903809 4.849486 25 C 3.994698 9.757141 7.091415 6.362676 6.285010 26 C 4.688753 10.839033 8.447845 7.314671 7.206712 27 C 6.067120 12.012636 9.458334 8.653701 8.537787 28 C 6.771412 12.215874 9.308774 9.142330 9.041470 29 C 6.317567 11.273262 8.100343 8.406858 8.332546 30 C 5.007654 10.017587 6.901955 7.022750 6.963896 31 C 8.196017 13.523878 10.550250 10.566911 10.458877 32 H 8.311785 5.796245 5.449358 5.624785 6.165826 33 H 5.002097 5.996645 5.601130 2.745878 3.466133 34 H 4.753201 2.555207 4.535667 2.436507 2.001206 35 H 8.051010 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159727 7.701146 5.218341 5.081491 38 H 4.401324 10.880123 8.836430 7.161361 7.042747 39 H 6.755793 12.872457 10.486157 9.439936 9.309650 40 H 7.151526 11.626056 8.227754 9.036205 8.973980 41 H 4.956442 9.342193 5.957302 6.587407 6.559555 42 H 4.939420 6.225820 2.343432 3.304142 4.062891 43 H 3.918030 6.718728 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807345 14.331875 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649214 12.061622 16 C 4.475278 3.854998 3.560115 5.577739 12.911369 17 C 5.184796 4.482952 4.553411 6.620056 13.697036 18 C 5.900347 4.717793 5.056473 6.861020 13.665608 19 C 5.866120 4.240664 4.605395 6.137526 12.895301 20 C 5.215634 3.514260 3.595240 5.044303 12.108644 21 C 5.781670 4.612975 3.777322 2.381982 9.932369 22 C 6.754643 5.852603 4.859781 1.339154 8.902269 23 C 8.480511 7.990603 6.830282 2.306854 7.773969 24 C 8.884561 8.037237 7.014760 1.343506 6.862568 25 C 10.305958 9.343187 8.376689 2.437962 5.390933 26 C 11.301921 10.508393 9.462054 3.719418 4.831976 27 C 12.620203 11.729118 10.728532 4.859946 3.508643 28 C 13.029852 11.914606 11.030860 5.061413 2.592649 29 C 12.182521 10.905694 10.120759 4.213868 3.512525 30 C 10.813796 9.585578 8.770747 2.828774 4.834504 31 C 14.433381 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595173 14.025318 34 H 4.273052 4.199362 3.669168 5.785434 13.146952 35 H 6.747836 5.627423 6.073650 7.770597 14.310381 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198245 8.888475 7.676602 3.343991 7.714994 38 H 11.147117 10.566942 9.434986 4.079183 5.631210 39 H 13.417756 12.633818 11.585509 5.824471 3.488062 40 H 12.681063 11.251194 10.572454 4.851356 3.494584 41 H 10.218703 8.839074 8.129416 2.461589 5.654825 42 H 4.204201 2.490410 2.050041 4.793420 11.998970 43 H 3.981911 3.228107 2.077921 4.571241 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127857 4.377378 2.807529 19 C 5.081484 5.565775 4.436181 3.846979 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580594 2.571670 3.621120 23 C 8.841167 7.195529 5.650438 4.743409 5.855088 24 C 9.039273 7.619397 5.695111 4.798117 5.768094 25 C 10.400923 9.043796 7.012341 6.164793 7.039775 26 C 11.509347 10.012561 8.131274 7.303397 8.254863 27 C 12.774089 11.334866 9.365833 8.561145 9.447983 28 C 13.040302 11.776567 9.626635 8.842445 9.595783 29 C 12.078877 10.971221 8.707089 7.933532 8.578062 30 C 10.736701 9.601398 7.367139 6.560581 7.248409 31 C 14.413015 13.184204 10.998360 10.236347 10.948524 32 H 1.081507 3.131059 4.451974 5.289729 4.948037 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476451 3.726462 3.814478 2.793124 2.177823 35 H 6.067666 6.713541 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672325 37 H 9.666933 7.913517 6.563191 5.689704 6.816544 38 H 11.481270 9.846255 8.173409 7.352790 8.398457 39 H 13.641689 12.119744 10.246293 9.451095 10.383334 40 H 12.469295 11.511973 9.159506 8.424867 8.945169 41 H 10.031193 9.057591 6.731277 5.943819 6.505294 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990837 4.258808 2.993474 22 C 4.496931 5.669809 6.089223 5.470138 4.288868 23 C 6.443192 7.632942 8.229564 7.774561 6.664532 24 C 6.548693 7.633813 7.999293 7.380100 6.304285 25 C 7.851822 8.847351 9.090763 8.413264 7.412852 26 C 8.979913 10.010947 10.346713 9.736219 8.728458 27 C 10.203112 11.171042 11.414700 10.762299 9.809446 28 C 10.436163 11.302929 11.375520 10.633690 9.759848 29 C 9.488973 10.292179 10.250904 9.440880 8.607175 30 C 8.163720 9.024848 9.053232 8.259839 7.358775 31 C 11.795121 12.613647 12.624023 11.864165 11.041694 32 H 5.005560 5.248924 5.513554 5.407298 5.112090 33 H 4.298769 5.443530 6.359316 6.229808 5.252068 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898282 2.685515 37 H 7.298826 8.492485 9.167840 8.784357 7.692204 38 H 9.029299 10.128592 10.602704 10.077406 9.028762 39 H 11.088531 12.080372 12.383983 11.772537 10.809205 40 H 9.900597 10.605983 10.423782 9.553109 8.808431 41 H 7.490966 8.284574 8.200081 7.335851 6.471754 42 H 4.057577 5.019979 5.112656 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537114 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736673 3.022747 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220265 4.269945 2.798287 29 C 6.471813 5.546467 4.968245 3.758878 2.422719 30 C 5.106327 4.161621 3.791413 2.479558 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228426 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664094 5.294520 6.644904 7.241353 8.686904 34 H 3.877925 4.602575 6.254229 6.589414 7.958681 35 H 6.017405 7.071572 9.156901 8.892212 9.919487 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496398 1.081311 2.233822 2.940845 38 H 6.219148 4.854647 2.718950 2.747662 2.166344 39 H 8.166647 6.883727 5.063788 4.656661 3.406818 40 H 6.950096 6.186250 5.913346 4.627141 3.406991 41 H 4.470018 3.766177 4.061770 2.666666 2.147617 42 H 2.704528 3.907150 6.125394 5.930430 7.121786 43 H 2.774475 3.498902 5.240919 5.406956 6.719443 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514774 13.762908 13.980270 12.975099 11.647441 33 H 9.542518 10.893588 11.451539 10.755939 9.386311 34 H 8.972995 10.252535 10.626296 9.791792 8.445580 35 H 11.171582 12.191711 12.097099 10.955526 9.814583 36 H 6.257554 7.326544 7.312981 6.216658 4.919299 37 H 2.892375 4.226071 5.273717 5.306893 4.315680 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324849 9.473218 9.583812 8.563350 7.278418 43 H 7.728770 8.978026 9.337699 8.526212 7.202063 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870289 4.163016 0.000000 34 H 12.012839 5.207628 3.827115 0.000000 35 H 13.300740 6.174461 7.348739 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833237 37 H 6.606348 10.720660 7.257667 7.001219 10.079056 38 H 4.580096 12.516852 9.272412 8.892867 11.458228 39 H 2.671814 14.649740 11.612878 11.070326 13.162586 40 H 2.675402 13.315053 11.383892 10.304201 11.068610 41 H 4.599145 10.896255 8.953768 7.886447 8.948008 42 H 10.905727 4.580045 3.836975 4.518339 6.150422 43 H 10.711541 5.130924 2.772921 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615600 2.223468 0.000000 39 H 8.329292 4.671250 2.453896 0.000000 40 H 6.537297 6.331605 4.959601 4.303347 0.000000 41 H 4.105432 4.795780 4.299968 4.959029 2.482000 42 H 2.687251 7.101648 8.496499 10.406129 8.900107 43 H 3.322580 6.073731 7.688764 9.800058 9.057608 41 42 43 41 H 0.000000 42 H 6.537963 0.000000 43 H 6.687925 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350115874 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000011 0.000006 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2440 2040. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2854 1377. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000366 -0.000000058 -0.000000047 2 9 -0.000000777 -0.000000175 0.000000352 3 9 -0.000000646 0.000000096 -0.000000119 4 8 -0.000000058 0.000000088 -0.000000114 5 1 -0.000000089 -0.000000008 0.000000036 6 7 -0.000000607 0.000000388 -0.000000502 7 7 -0.000000696 0.000000309 -0.000000341 8 7 -0.000000468 0.000000368 -0.000000430 9 7 0.000000238 -0.000000090 0.000000077 10 7 0.000001128 -0.000000419 0.000000362 11 6 -0.000000779 0.000000531 -0.000000428 12 6 -0.000000386 0.000000438 -0.000000329 13 6 -0.000000281 0.000000286 -0.000000385 14 6 -0.000000209 0.000000157 -0.000000192 15 6 -0.000000528 0.000000053 -0.000000023 16 6 -0.000000474 0.000000013 0.000000182 17 6 -0.000000696 -0.000000145 0.000000282 18 6 -0.000000872 -0.000000094 0.000000308 19 6 -0.000000820 -0.000000062 0.000000195 20 6 -0.000000607 0.000000020 0.000000071 21 6 -0.000000078 0.000000062 -0.000000129 22 6 0.000000133 -0.000000002 0.000000065 23 6 0.000000592 -0.000000068 0.000000035 24 6 0.000000495 -0.000000111 0.000000076 25 6 0.000000633 -0.000000179 0.000000112 26 6 0.000000892 -0.000000205 0.000000102 27 6 0.000001011 -0.000000300 0.000000191 28 6 0.000000891 -0.000000301 0.000000246 29 6 0.000000649 -0.000000255 0.000000220 30 6 0.000000520 -0.000000236 0.000000168 31 6 0.000001019 -0.000000365 0.000000324 32 1 -0.000000962 0.000000475 -0.000000476 33 1 -0.000000211 0.000000347 -0.000000430 34 1 -0.000000399 -0.000000028 0.000000118 35 1 -0.000001032 -0.000000177 0.000000408 36 1 -0.000000196 0.000000079 -0.000000029 37 1 0.000000776 -0.000000121 0.000000024 38 1 0.000000981 -0.000000200 0.000000100 39 1 0.000001204 -0.000000317 0.000000211 40 1 0.000000544 -0.000000273 0.000000283 41 1 0.000000320 -0.000000167 0.000000175 42 1 -0.000000398 0.000000307 -0.000000338 43 1 -0.000000125 0.000000342 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001204 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000021 Search for a local minimum. Step number 150 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -2.68D-11 DEPred=-1.29D-12 R= 2.08D+01 Trust test= 2.08D+01 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-5.07356135D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 -0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04532 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06304 -0.00000 0.00000 -0.00003 -0.00003 -3.06307 D80 0.07795 -0.00000 0.00000 -0.00003 -0.00003 0.07792 D81 0.09104 -0.00000 0.00000 -0.00003 -0.00003 0.09101 D82 -3.05116 -0.00000 0.00000 -0.00003 -0.00003 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.116594D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184803 5.343186 7.723525 2 9 0 -0.332777 7.422835 1.451170 3 9 0 2.956455 10.172031 4.812074 4 8 0 2.719897 5.928275 5.038333 5 1 0 1.770031 5.751497 5.008543 6 7 0 5.165565 6.084202 1.616187 7 7 0 4.921300 8.146245 2.518976 8 7 0 4.750162 7.190528 3.460047 9 7 0 1.883259 7.714275 8.752760 10 7 0 -0.100705 9.169688 15.948711 11 6 0 5.167456 7.431754 1.436021 12 6 0 4.895174 5.971179 2.902123 13 6 0 4.418462 7.541083 4.817351 14 6 0 2.919770 7.320821 5.137692 15 6 0 2.017159 8.107175 4.122116 16 6 0 1.204389 7.406615 3.225048 17 6 0 0.443661 8.112374 2.303408 18 6 0 0.410585 9.510695 2.296939 19 6 0 1.250624 10.169609 3.163459 20 6 0 2.056178 9.500035 4.038301 21 6 0 2.568448 7.838158 6.474820 22 6 0 2.205177 7.114602 7.599464 23 6 0 1.744226 5.491289 9.353241 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086586 6.428557 12.150747 27 6 0 0.735331 6.902411 13.404881 28 6 0 0.556608 8.278248 13.604547 29 6 0 0.734900 9.169366 12.537025 30 6 0 1.085695 8.685215 11.287148 31 6 0 0.194126 8.770670 14.897385 32 1 0 5.361688 7.901452 0.481393 33 1 0 4.795017 5.055300 3.466187 34 1 0 1.195819 6.324222 3.179038 35 1 0 -0.316389 10.018552 1.665170 36 1 0 2.580952 8.914992 6.606243 37 1 0 1.577284 4.609405 9.956270 38 1 0 1.227730 5.360877 12.019494 39 1 0 0.600371 6.214920 14.232780 40 1 0 0.596797 10.233726 12.693956 41 1 0 1.225639 9.366190 10.455147 42 1 0 4.677847 8.588590 4.957665 43 1 0 5.001612 6.923052 5.505282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776667 4.457587 4.581192 0.966635 0.000000 6 N 6.836200 5.661355 5.639522 4.209120 4.811281 7 N 6.514053 5.410070 3.636306 4.014066 4.675816 8 N 5.307635 5.470451 3.732924 2.864655 3.653742 9 N 2.602368 7.636032 4.766688 4.205559 4.229005 10 N 9.355177 14.604248 11.592049 11.725992 11.613395 11 C 7.265745 5.500262 4.878051 4.607347 5.208520 12 C 5.566543 5.616409 5.005367 3.049109 3.775154 13 C 4.273855 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330691 1.343365 4.104842 4.175088 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830369 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891753 2.394595 2.672376 22 C 1.775872 6.658659 4.204977 2.869094 2.959777 23 C 1.694703 8.395686 6.633328 4.445371 4.352560 24 C 2.561587 8.533872 6.094022 4.903810 4.849483 25 C 3.994698 9.757131 7.091416 6.362677 6.285008 26 C 4.688753 10.839010 8.447848 7.314671 7.206704 27 C 6.067121 12.012614 9.458336 8.653702 8.537780 28 C 6.771413 12.215863 9.308773 9.142331 9.041468 29 C 6.317567 11.273265 8.100340 8.406858 8.332549 30 C 5.007655 10.017591 6.901952 7.022750 6.963900 31 C 8.196018 13.523867 10.550249 10.566912 10.458875 32 H 8.311787 5.796247 5.449355 5.624784 6.165825 33 H 5.002102 5.996649 5.601130 2.745879 3.466135 34 H 4.753197 2.555208 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222654 3.376111 3.635649 37 H 2.427481 9.159719 7.701147 5.218341 5.081488 38 H 4.401324 10.880089 8.836436 7.161363 7.042735 39 H 6.755793 12.872427 10.486160 9.439937 9.309640 40 H 7.151526 11.626068 8.227749 9.036206 8.973986 41 H 4.956442 9.342211 5.957296 6.587408 6.559563 42 H 4.939423 6.225821 2.343431 3.304141 4.062891 43 H 3.918034 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578032 14.374483 13.543069 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348747 6.807347 14.331878 13 C 3.595569 2.429320 1.440551 4.684517 12.123630 14 C 4.355895 3.397812 2.486324 3.781254 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061618 16 C 4.475280 3.854999 3.560116 5.577735 12.911363 17 C 5.184798 4.482953 4.553413 6.620051 13.697027 18 C 5.900349 4.717793 5.056474 6.861014 13.665598 19 C 5.866121 4.240664 4.605395 6.137522 12.895293 20 C 5.215634 3.514259 3.595240 5.044301 12.108639 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754645 5.852603 4.859782 1.339154 8.902269 23 C 8.480514 7.990605 6.830285 2.306854 7.773970 24 C 8.884564 8.037239 7.014763 1.343506 6.862568 25 C 10.305961 9.343189 8.376692 2.437962 5.390933 26 C 11.301930 10.508402 9.462064 3.719419 4.831976 27 C 12.620212 11.729125 10.728541 4.859947 3.508643 28 C 13.029855 11.914607 11.030862 5.061413 2.592649 29 C 12.182518 10.905688 10.120754 4.213867 3.512525 30 C 10.813792 9.585572 8.770742 2.828772 4.834504 31 C 14.433383 13.265033 12.412373 6.459531 1.162509 32 H 2.151423 2.098955 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595176 14.025323 34 H 4.273055 4.199363 3.669170 5.785430 13.146946 35 H 6.747839 5.627424 6.073652 7.770591 14.310368 36 H 6.292397 4.772206 4.192589 2.556567 9.723058 37 H 9.198249 8.888477 7.676605 3.343991 7.714996 38 H 11.147132 10.566957 9.435003 4.079185 5.631210 39 H 13.417768 12.633829 11.585523 5.824472 3.488062 40 H 12.681055 11.251183 10.572444 4.851354 3.494584 41 H 10.218693 8.839061 8.129403 2.461586 5.654825 42 H 4.204201 2.490411 2.050041 4.793422 11.998972 43 H 3.981910 3.228107 2.077921 4.571245 11.838337 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521894 0.000000 14 C 4.332063 3.274374 1.548294 0.000000 15 C 4.194719 3.786005 2.563215 1.569858 0.000000 16 C 4.348235 3.973242 3.589398 2.570623 1.398610 17 C 4.850757 4.975856 4.737650 3.845886 2.404916 18 C 5.262224 5.745082 5.127858 4.377378 2.807529 19 C 5.081483 5.565776 4.436182 3.846978 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654400 2.501602 1.476136 2.431359 22 C 6.845707 5.532496 3.580596 2.571670 3.621119 23 C 8.841170 7.195533 5.650442 4.743410 5.855085 24 C 9.039275 7.619401 5.695115 4.798117 5.768091 25 C 10.400925 9.043799 7.012345 6.164793 7.039772 26 C 11.509356 10.012571 8.131286 7.303399 8.254856 27 C 12.774096 11.334875 9.365843 8.561147 9.447977 28 C 13.040303 11.776570 9.626637 8.842445 9.595779 29 C 12.078872 10.971218 8.707084 7.933530 8.578062 30 C 10.736696 9.601394 7.367133 6.560580 7.248410 31 C 14.413016 13.184207 10.998363 10.236347 10.948520 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178598 34 H 4.476453 3.726466 3.814479 2.793124 2.177823 35 H 6.067668 6.713544 6.204266 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666935 7.913521 6.563194 5.689704 6.816541 38 H 11.481284 9.846272 8.173429 7.352794 8.398449 39 H 13.641700 12.119758 10.246308 9.451097 10.383325 40 H 12.469285 11.511965 9.159495 8.424864 8.945171 41 H 10.031182 9.057581 6.731262 5.943816 6.505299 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689413 4.990836 4.258807 2.993473 22 C 4.496928 5.669806 6.089219 5.470135 4.288866 23 C 6.443186 7.632935 8.229558 7.774556 6.664529 24 C 6.548688 7.633807 7.999287 7.380095 6.304282 25 C 7.851816 8.847343 9.090755 8.413258 7.412849 26 C 8.979899 10.010928 10.346694 9.736207 8.728452 27 C 10.203099 11.171024 11.414682 10.762287 9.809440 28 C 10.436157 11.302921 11.375511 10.633683 9.759844 29 C 9.488974 10.292180 10.250905 9.440879 8.607174 30 C 8.163723 9.024852 9.053234 8.259840 7.358774 31 C 11.795114 12.613638 12.624013 11.864157 11.041690 32 H 5.005561 5.248925 5.513555 5.407297 5.112089 33 H 4.298772 5.443534 6.359319 6.229810 5.252068 34 H 1.083405 2.128369 3.398280 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298821 8.492478 9.167834 8.784353 7.692201 38 H 9.029279 10.128565 10.602679 10.077390 9.028755 39 H 11.088514 12.080348 12.383959 11.772521 10.809198 40 H 9.900603 10.605992 10.423790 9.553113 8.808431 41 H 7.490976 8.284588 8.200095 7.335859 6.471757 42 H 4.057578 5.019980 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169838 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229224 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479557 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879505 10.032860 11.374716 33 H 4.664095 5.294523 6.644909 7.241357 8.686909 34 H 3.877924 4.602572 6.254224 6.589409 7.958675 35 H 6.017403 7.071568 9.156893 8.892203 9.919477 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121789 43 H 2.774476 3.498905 5.240925 5.406962 6.719449 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762914 13.980270 12.975093 11.647435 33 H 9.542530 10.893599 11.451543 10.755937 9.386308 34 H 8.972981 10.252522 10.626291 9.791793 8.445583 35 H 11.171559 12.191688 12.097087 10.955527 9.814586 36 H 6.257557 7.326546 7.312980 6.216654 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324862 9.473230 9.583814 8.563342 7.278409 43 H 7.728788 8.978042 9.337704 8.526205 7.202055 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870293 4.163016 0.000000 34 H 12.012833 5.207630 3.827120 0.000000 35 H 13.300727 6.174463 7.348742 4.269267 0.000000 36 H 8.629067 6.802466 5.446031 4.514025 5.833235 37 H 6.606350 10.720662 7.257672 7.001213 10.079048 38 H 4.580096 12.516866 9.272431 8.892847 11.458197 39 H 2.671814 14.649750 11.612893 11.070308 13.162556 40 H 2.675402 13.315043 11.383886 10.304208 11.068619 41 H 4.599145 10.896244 8.953759 7.886459 8.948024 42 H 10.905729 4.580045 3.836974 4.518340 6.150424 43 H 10.711546 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615606 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537291 6.331608 4.959600 4.303347 0.000000 41 H 4.105425 4.795783 4.299968 4.959029 2.482000 42 H 2.687250 7.101651 8.496521 10.406146 8.900092 43 H 3.322580 6.073737 7.688793 9.800081 9.057593 41 42 43 41 H 0.000000 42 H 6.537944 0.000000 43 H 6.687905 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156147 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350696025 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000027 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3038. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1738 545. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3038. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1812 1258. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000386 0.000000009 -0.000000036 2 9 -0.000000761 -0.000000170 0.000000371 3 9 -0.000000592 0.000000136 -0.000000066 4 8 -0.000000088 0.000000105 -0.000000108 5 1 -0.000000061 -0.000000004 0.000000012 6 7 -0.000000557 0.000000460 -0.000000428 7 7 -0.000000736 0.000000435 -0.000000426 8 7 -0.000000402 0.000000362 -0.000000339 9 7 0.000000269 -0.000000075 0.000000027 10 7 0.000001132 -0.000000425 0.000000353 11 6 -0.000000771 0.000000394 -0.000000444 12 6 -0.000000463 0.000000344 -0.000000490 13 6 -0.000000288 0.000000300 -0.000000297 14 6 -0.000000243 0.000000056 -0.000000044 15 6 -0.000000440 0.000000049 0.000000037 16 6 -0.000000541 -0.000000061 0.000000111 17 6 -0.000000751 -0.000000094 0.000000243 18 6 -0.000000907 -0.000000188 0.000000260 19 6 -0.000000853 0.000000063 0.000000155 20 6 -0.000000585 0.000000023 0.000000107 21 6 -0.000000098 0.000000042 0.000000002 22 6 0.000000154 0.000000027 -0.000000097 23 6 0.000000575 -0.000000108 0.000000027 24 6 0.000000490 -0.000000105 0.000000046 25 6 0.000000640 -0.000000189 0.000000135 26 6 0.000000882 -0.000000210 0.000000144 27 6 0.000001029 -0.000000293 0.000000183 28 6 0.000000893 -0.000000305 0.000000239 29 6 0.000000629 -0.000000266 0.000000230 30 6 0.000000509 -0.000000197 0.000000185 31 6 0.000001019 -0.000000363 0.000000321 32 1 -0.000000965 0.000000479 -0.000000446 33 1 -0.000000213 0.000000366 -0.000000433 34 1 -0.000000392 -0.000000046 0.000000107 35 1 -0.000001026 -0.000000176 0.000000400 36 1 -0.000000187 0.000000035 -0.000000038 37 1 0.000000780 -0.000000122 0.000000030 38 1 0.000000997 -0.000000197 0.000000096 39 1 0.000001220 -0.000000306 0.000000202 40 1 0.000000535 -0.000000288 0.000000277 41 1 0.000000307 -0.000000169 0.000000163 42 1 -0.000000395 0.000000329 -0.000000348 43 1 -0.000000132 0.000000344 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001220 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000016 Search for a local minimum. Step number 151 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 5.09D-11 DEPred=-3.12D-12 R=-1.63D+01 Trust test=-1.63D+01 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.34115507D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40450 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04532 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00002 0.00002 -3.06305 D80 0.07792 0.00000 0.00000 0.00002 0.00002 0.07794 D81 0.09101 0.00000 0.00000 0.00002 0.00002 0.09103 D82 -3.05119 0.00000 0.00000 0.00002 0.00002 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.696557D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184795 5.343186 7.723524 2 9 0 -0.332772 7.422845 1.451162 3 9 0 2.956459 10.172030 4.812076 4 8 0 2.719889 5.928275 5.038332 5 1 0 1.770022 5.751500 5.008540 6 7 0 5.165563 6.084196 1.616190 7 7 0 4.921303 8.146239 2.518979 8 7 0 4.750161 7.190523 3.460050 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100700 9.169685 15.948714 11 6 0 5.167460 7.431748 1.436024 12 6 0 4.895168 5.971173 2.902125 13 6 0 4.418459 7.541079 4.817353 14 6 0 2.919766 7.320820 5.137692 15 6 0 2.017159 8.107177 4.122114 16 6 0 1.204390 7.406621 3.225044 17 6 0 0.443666 8.112382 2.303402 18 6 0 0.410594 9.510703 2.296934 19 6 0 1.250632 10.169615 3.163456 20 6 0 2.056183 9.500038 4.038300 21 6 0 2.568444 7.838158 6.474820 22 6 0 2.205172 7.114602 7.599463 23 6 0 1.744220 5.491290 9.353241 24 6 0 1.633762 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086611 6.428558 12.150753 27 6 0 0.735358 6.902412 13.404888 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734876 9.169363 12.537021 30 6 0 1.085671 8.685213 11.287144 31 6 0 0.194130 8.770668 14.897387 32 1 0 5.361695 7.901447 0.481397 33 1 0 4.795007 5.055295 3.466189 34 1 0 1.195817 6.324228 3.179033 35 1 0 -0.316376 10.018562 1.665162 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577276 4.609406 9.956269 38 1 0 1.227777 5.360881 12.019505 39 1 0 0.600419 6.214923 14.232791 40 1 0 0.596755 10.233721 12.693948 41 1 0 1.225595 9.366187 10.455138 42 1 0 4.677847 8.588584 4.957668 43 1 0 5.001607 6.923045 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071467 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836198 5.661352 5.639523 4.209120 4.811281 7 N 6.514052 5.410069 3.636308 4.014067 4.675817 8 N 5.307632 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636036 4.766688 4.205559 4.229006 10 N 9.355177 14.604257 11.592050 11.725992 11.613397 11 C 7.265743 5.500260 4.878052 4.607348 5.208520 12 C 5.566541 5.616405 5.005368 3.049108 3.775153 13 C 4.273852 5.824038 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045323 2.347293 3.638119 2.787519 2.498044 17 C 6.330695 1.343365 4.104842 4.175088 3.827631 18 C 7.068512 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395693 6.633327 4.445370 4.352562 24 C 2.561587 8.533879 6.094022 4.903810 4.849485 25 C 3.994698 9.757139 7.091415 6.362677 6.285010 26 C 4.688753 10.839028 8.447846 7.314671 7.206710 27 C 6.067120 12.012631 9.458335 8.653702 8.537785 28 C 6.771412 12.215872 9.308774 9.142330 9.041470 29 C 6.317567 11.273264 8.100342 8.406858 8.332547 30 C 5.007654 10.017589 6.901954 7.022750 6.963897 31 C 8.196017 13.523876 10.550250 10.566911 10.458877 32 H 8.311786 5.796245 5.449357 5.624785 6.165826 33 H 5.002098 5.996645 5.601130 2.745878 3.466133 34 H 4.753201 2.555207 4.535667 2.436507 2.001206 35 H 8.051009 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159726 7.701147 5.218341 5.081491 38 H 4.401324 10.880114 8.836432 7.161362 7.042744 39 H 6.755793 12.872450 10.486157 9.439936 9.309648 40 H 7.151526 11.626060 8.227752 9.036206 8.973982 41 H 4.956442 9.342199 5.957300 6.587407 6.559557 42 H 4.939420 6.225820 2.343432 3.304142 4.062891 43 H 3.918031 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331875 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649214 12.061622 16 C 4.475278 3.854998 3.560115 5.577738 12.911369 17 C 5.184796 4.482952 4.553411 6.620055 13.697034 18 C 5.900347 4.717792 5.056473 6.861019 13.665607 19 C 5.866120 4.240663 4.605394 6.137526 12.895300 20 C 5.215634 3.514260 3.595240 5.044302 12.108643 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990603 6.830283 2.306854 7.773969 24 C 8.884562 8.037238 7.014761 1.343506 6.862568 25 C 10.305959 9.343187 8.376690 2.437962 5.390933 26 C 11.301923 10.508395 9.462056 3.719418 4.831976 27 C 12.620206 11.729119 10.728534 4.859946 3.508643 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182520 10.905692 10.120757 4.213868 3.512525 30 C 10.813795 9.585576 8.770746 2.828773 4.834504 31 C 14.433381 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273052 4.199362 3.669168 5.785434 13.146952 35 H 6.747836 5.627423 6.073650 7.770596 14.310379 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198246 8.888475 7.676602 3.343991 7.714995 38 H 11.147121 10.566946 9.434991 4.079184 5.631210 39 H 13.417760 12.633820 11.585513 5.824472 3.488062 40 H 12.681060 11.251190 10.572450 4.851355 3.494584 41 H 10.218700 8.839070 8.129412 2.461589 5.654825 42 H 4.204201 2.490410 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571242 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786003 2.563214 1.569858 0.000000 16 C 4.348235 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580595 2.571670 3.621120 23 C 8.841168 7.195530 5.650439 4.743410 5.855087 24 C 9.039273 7.619398 5.695112 4.798117 5.768093 25 C 10.400923 9.043797 7.012342 6.164793 7.039775 26 C 11.509350 10.012564 8.131277 7.303397 8.254861 27 C 12.774091 11.334868 9.365836 8.561146 9.447982 28 C 13.040302 11.776568 9.626635 8.842445 9.595782 29 C 12.078875 10.971220 8.707087 7.933531 8.578062 30 C 10.736700 9.601396 7.367137 6.560581 7.248410 31 C 14.413015 13.184204 10.998361 10.236347 10.948524 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726462 3.814478 2.793124 2.177823 35 H 6.067666 6.713541 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672325 37 H 9.666934 7.913518 6.563192 5.689704 6.816544 38 H 11.481274 9.846260 8.173415 7.352791 8.398455 39 H 13.641692 12.119748 10.246297 9.451095 10.383332 40 H 12.469291 11.511970 9.159503 8.424866 8.945170 41 H 10.031190 9.057588 6.731272 5.943818 6.505296 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496931 5.669809 6.089222 5.470137 4.288868 23 C 6.443191 7.632941 8.229563 7.774560 6.664531 24 C 6.548692 7.633812 7.999292 7.380099 6.304284 25 C 7.851821 8.847349 9.090762 8.413263 7.412852 26 C 8.979909 10.010942 10.346708 9.736217 8.728457 27 C 10.203109 11.171038 11.414696 10.762297 9.809445 28 C 10.436162 11.302928 11.375519 10.633689 9.759847 29 C 9.488974 10.292180 10.250905 9.440880 8.607175 30 C 8.163721 9.024850 9.053233 8.259840 7.358775 31 C 11.795120 12.613646 12.624022 11.864164 11.041694 32 H 5.005561 5.248924 5.513554 5.407298 5.112090 33 H 4.298769 5.443530 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298825 8.492484 9.167839 8.784357 7.692203 38 H 9.029294 10.128585 10.602698 10.077402 9.028760 39 H 11.088527 12.080366 12.383977 11.772533 10.809204 40 H 9.900599 10.605987 10.423786 9.553111 8.808431 41 H 7.490969 8.284579 8.200086 7.335854 6.471755 42 H 4.057577 5.019979 5.112657 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220265 4.269945 2.798287 29 C 6.471812 5.546467 4.968245 3.758878 2.422719 30 C 5.106327 4.161621 3.791413 2.479558 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664095 5.294521 6.644905 7.241354 8.686905 34 H 3.877925 4.602574 6.254228 6.589414 7.958680 35 H 6.017405 7.071571 9.156899 8.892211 9.919486 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940845 38 H 6.219149 4.854648 2.718949 2.747662 2.166344 39 H 8.166648 6.883727 5.063788 4.656661 3.406818 40 H 6.950095 6.186250 5.913346 4.627141 3.406991 41 H 4.470016 3.766177 4.061770 2.666666 2.147617 42 H 2.704528 3.907150 6.125394 5.930430 7.121786 43 H 2.774475 3.498903 5.240921 5.406957 6.719444 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514776 13.762909 13.980269 12.975097 11.647439 33 H 9.542521 10.893591 11.451540 10.755939 9.386310 34 H 8.972992 10.252533 10.626296 9.791793 8.445581 35 H 11.171577 12.191706 12.097097 10.955528 9.814585 36 H 6.257555 7.326544 7.312980 6.216657 4.919298 37 H 2.892374 4.226071 5.273718 5.306894 4.315681 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324852 9.473221 9.583812 8.563347 7.278415 43 H 7.728775 8.978030 9.337700 8.526209 7.202061 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012838 5.207629 3.827116 0.000000 35 H 13.300738 6.174461 7.348739 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833237 37 H 6.606349 10.720661 7.257669 7.001218 10.079055 38 H 4.580096 12.516856 9.272418 8.892862 11.458221 39 H 2.671814 14.649743 11.612883 11.070322 13.162579 40 H 2.675402 13.315050 11.383890 10.304204 11.068614 41 H 4.599145 10.896252 8.953765 7.886451 8.948014 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711542 5.130924 2.772921 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615602 2.223467 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537295 6.331606 4.959601 4.303347 0.000000 41 H 4.105430 4.795781 4.299968 4.959029 2.482000 42 H 2.687251 7.101649 8.496505 10.406133 8.900102 43 H 3.322580 6.073733 7.688772 9.800064 9.057603 41 42 43 41 H 0.000000 42 H 6.537957 0.000000 43 H 6.687919 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350174044 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000020 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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1791 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2849 2603. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000353 -0.000000028 -0.000000045 2 9 -0.000000767 -0.000000178 0.000000362 3 9 -0.000000587 0.000000134 -0.000000059 4 8 -0.000000077 0.000000089 -0.000000116 5 1 -0.000000083 -0.000000017 0.000000027 6 7 -0.000000642 0.000000451 -0.000000462 7 7 -0.000000655 0.000000402 -0.000000391 8 7 -0.000000506 0.000000339 -0.000000375 9 7 0.000000245 -0.000000057 0.000000021 10 7 0.000001132 -0.000000425 0.000000347 11 6 -0.000000774 0.000000425 -0.000000438 12 6 -0.000000323 0.000000383 -0.000000438 13 6 -0.000000323 0.000000291 -0.000000337 14 6 -0.000000218 0.000000183 -0.000000131 15 6 -0.000000455 -0.000000016 0.000000039 16 6 -0.000000506 -0.000000031 0.000000138 17 6 -0.000000721 -0.000000107 0.000000256 18 6 -0.000000864 -0.000000094 0.000000309 19 6 -0.000000856 -0.000000046 0.000000162 20 6 -0.000000648 0.000000043 0.000000031 21 6 -0.000000090 0.000000049 -0.000000089 22 6 0.000000160 -0.000000017 0.000000049 23 6 0.000000610 -0.000000098 -0.000000004 24 6 0.000000500 -0.000000111 0.000000081 25 6 0.000000626 -0.000000169 0.000000123 26 6 0.000000891 -0.000000228 0.000000136 27 6 0.000001006 -0.000000275 0.000000201 28 6 0.000000892 -0.000000309 0.000000246 29 6 0.000000647 -0.000000262 0.000000240 30 6 0.000000511 -0.000000196 0.000000172 31 6 0.000001021 -0.000000367 0.000000315 32 1 -0.000000969 0.000000479 -0.000000453 33 1 -0.000000213 0.000000358 -0.000000418 34 1 -0.000000399 -0.000000038 0.000000126 35 1 -0.000001030 -0.000000184 0.000000413 36 1 -0.000000199 0.000000061 -0.000000037 37 1 0.000000771 -0.000000126 0.000000033 38 1 0.000000985 -0.000000206 0.000000092 39 1 0.000001210 -0.000000315 0.000000199 40 1 0.000000542 -0.000000279 0.000000275 41 1 0.000000318 -0.000000171 0.000000171 42 1 -0.000000391 0.000000320 -0.000000346 43 1 -0.000000122 0.000000343 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001210 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000010 Search for a local minimum. Step number 152 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -4.09D-12 DEPred=-1.70D-12 R= 2.41D+00 Trust test= 2.41D+00 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.26440972D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04532 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00002 -0.00002 -3.06307 D80 0.07794 -0.00000 0.00000 -0.00002 -0.00002 0.07792 D81 0.09103 -0.00000 0.00000 -0.00002 -0.00002 0.09101 D82 -3.05117 -0.00000 0.00000 -0.00002 -0.00002 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.400406D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184802 5.343186 7.723525 2 9 0 -0.332776 7.422835 1.451168 3 9 0 2.956454 10.172031 4.812075 4 8 0 2.719896 5.928275 5.038333 5 1 0 1.770030 5.751497 5.008542 6 7 0 5.165565 6.084201 1.616188 7 7 0 4.921300 8.146244 2.518976 8 7 0 4.750162 7.190527 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100704 9.169687 15.948712 11 6 0 5.167457 7.431753 1.436022 12 6 0 4.895173 5.971178 2.902124 13 6 0 4.418461 7.541083 4.817351 14 6 0 2.919769 7.320821 5.137692 15 6 0 2.017159 8.107175 4.122115 16 6 0 1.204389 7.406616 3.225047 17 6 0 0.443662 8.112374 2.303406 18 6 0 0.410586 9.510696 2.296938 19 6 0 1.250624 10.169610 3.163458 20 6 0 2.056178 9.500036 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744225 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086588 6.428557 12.150748 27 6 0 0.735334 6.902411 13.404881 28 6 0 0.556608 8.278248 13.604548 29 6 0 0.734899 9.169366 12.537025 30 6 0 1.085694 8.685215 11.287148 31 6 0 0.194127 8.770669 14.897385 32 1 0 5.361689 7.901451 0.481393 33 1 0 4.795016 5.055300 3.466188 34 1 0 1.195820 6.324222 3.179037 35 1 0 -0.316388 10.018552 1.665168 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577283 4.609405 9.956270 38 1 0 1.227733 5.360877 12.019495 39 1 0 0.600375 6.214920 14.232781 40 1 0 0.596795 10.233726 12.693956 41 1 0 1.225636 9.366190 10.455147 42 1 0 4.677846 8.588590 4.957665 43 1 0 5.001611 6.923052 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811281 7 N 6.514053 5.410070 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229006 10 N 9.355177 14.604250 11.592049 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616407 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330691 1.343365 4.104842 4.175088 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830369 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891753 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395687 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094022 4.903810 4.849484 25 C 3.994698 9.757134 7.091415 6.362677 6.285009 26 C 4.688753 10.839013 8.447847 7.314671 7.206705 27 C 6.067121 12.012617 9.458336 8.653702 8.537781 28 C 6.771413 12.215866 9.308773 9.142331 9.041469 29 C 6.317567 11.273267 8.100340 8.406858 8.332549 30 C 5.007655 10.017593 6.901952 7.022750 6.963900 31 C 8.196018 13.523870 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165825 33 H 5.002100 5.996647 5.601130 2.745878 3.466134 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159720 7.701147 5.218341 5.081489 38 H 4.401324 10.880092 8.836435 7.161362 7.042736 39 H 6.755793 12.872430 10.486159 9.439936 9.309642 40 H 7.151526 11.626069 8.227749 9.036206 8.973986 41 H 4.956442 9.342212 5.957296 6.587408 6.559564 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374483 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577736 12.911365 17 C 5.184798 4.482953 4.553412 6.620052 13.697029 18 C 5.900349 4.717794 5.056474 6.861015 13.665600 19 C 5.866121 4.240664 4.605395 6.137523 12.895295 20 C 5.215634 3.514260 3.595240 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862569 25 C 10.305961 9.343189 8.376691 2.437962 5.390933 26 C 11.301929 10.508401 9.462063 3.719419 4.831976 27 C 12.620210 11.729125 10.728540 4.859947 3.508643 28 C 13.029854 11.914607 11.030861 5.061413 2.592649 29 C 12.182518 10.905689 10.120754 4.213867 3.512525 30 C 10.813792 9.585573 8.770742 2.828772 4.834504 31 C 14.433382 13.265032 12.412373 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785431 13.146948 35 H 6.747838 5.627424 6.073652 7.770592 14.310371 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198248 8.888476 7.676604 3.343991 7.714996 38 H 11.147130 10.566956 9.435002 4.079185 5.631210 39 H 13.417767 12.633828 11.585522 5.824472 3.488062 40 H 12.681055 11.251184 10.572444 4.851354 3.494584 41 H 10.218694 8.839062 8.129404 2.461587 5.654825 42 H 4.204201 2.490411 2.050041 4.793422 11.998971 43 H 3.981911 3.228107 2.077921 4.571244 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589398 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127858 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195532 5.650441 4.743410 5.855086 24 C 9.039274 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043799 7.012344 6.164793 7.039773 26 C 11.509355 10.012570 8.131285 7.303399 8.254857 27 C 12.774096 11.334874 9.365842 8.561147 9.447978 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971217 8.707084 7.933530 8.578062 30 C 10.736696 9.601394 7.367133 6.560580 7.248410 31 C 14.413016 13.184206 10.998362 10.236347 10.948521 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476453 3.726464 3.814478 2.793124 2.177823 35 H 6.067668 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913520 6.563194 5.689704 6.816542 38 H 11.481283 9.846270 8.173428 7.352793 8.398449 39 H 13.641699 12.119756 10.246307 9.451097 10.383326 40 H 12.469286 11.511965 9.159495 8.424864 8.945172 41 H 10.031183 9.057581 6.731262 5.943816 6.505299 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993473 22 C 4.496929 5.669806 6.089220 5.470136 4.288867 23 C 6.443187 7.632936 8.229559 7.774557 6.664530 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851817 8.847345 9.090757 8.413259 7.412850 26 C 8.979901 10.010930 10.346696 9.736208 8.728453 27 C 10.203101 11.171026 11.414684 10.762289 9.809441 28 C 10.436158 11.302923 11.375513 10.633685 9.759844 29 C 9.488975 10.292182 10.250906 9.440880 8.607174 30 C 8.163724 9.024853 9.053235 8.259841 7.358775 31 C 11.795116 12.613641 12.624016 11.864159 11.041691 32 H 5.005561 5.248925 5.513555 5.407298 5.112090 33 H 4.298771 5.443533 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298822 8.492479 9.167835 8.784354 7.692202 38 H 9.029281 10.128568 10.602681 10.077392 9.028755 39 H 11.088516 12.080350 12.383961 11.772523 10.809199 40 H 9.900604 10.605994 10.423791 9.553114 8.808432 41 H 7.490977 8.284589 8.200095 7.335859 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169838 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644908 7.241356 8.686907 34 H 3.877924 4.602573 6.254225 6.589410 7.958677 35 H 6.017403 7.071568 9.156894 8.892205 9.919479 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240924 5.406961 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762913 13.980270 12.975094 11.647436 33 H 9.542528 10.893597 11.451542 10.755937 9.386307 34 H 8.972983 10.252524 10.626292 9.791795 8.445584 35 H 11.171562 12.191691 12.097090 10.955529 9.814588 36 H 6.257557 7.326546 7.312980 6.216655 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324861 9.473229 9.583814 8.563342 7.278410 43 H 7.728786 8.978040 9.337703 8.526205 7.202055 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012834 5.207629 3.827118 0.000000 35 H 13.300730 6.174463 7.348741 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257671 7.001214 10.079049 38 H 4.580096 12.516865 9.272429 8.892849 11.458200 39 H 2.671814 14.649749 11.612891 11.070310 13.162559 40 H 2.675402 13.315044 11.383885 10.304210 11.068621 41 H 4.599145 10.896245 8.953759 7.886459 8.948025 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711545 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537292 6.331608 4.959601 4.303347 0.000000 41 H 4.105426 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496520 10.406144 8.900092 43 H 3.322580 6.073736 7.688791 9.800079 9.057593 41 42 43 41 H 0.000000 42 H 6.537945 0.000000 43 H 6.687905 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350500346 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000018 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2047 750. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2512 1716. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000388 -0.000000003 -0.000000049 2 9 -0.000000773 -0.000000180 0.000000356 3 9 -0.000000611 0.000000118 -0.000000081 4 8 -0.000000090 0.000000102 -0.000000106 5 1 -0.000000052 0.000000001 0.000000020 6 7 -0.000000557 0.000000437 -0.000000444 7 7 -0.000000738 0.000000403 -0.000000401 8 7 -0.000000407 0.000000357 -0.000000366 9 7 0.000000263 -0.000000084 0.000000054 10 7 0.000001129 -0.000000420 0.000000364 11 6 -0.000000774 0.000000433 -0.000000439 12 6 -0.000000464 0.000000369 -0.000000439 13 6 -0.000000274 0.000000298 -0.000000318 14 6 -0.000000237 0.000000055 -0.000000083 15 6 -0.000000471 0.000000091 0.000000016 16 6 -0.000000521 -0.000000046 0.000000132 17 6 -0.000000734 -0.000000119 0.000000258 18 6 -0.000000901 -0.000000141 0.000000273 19 6 -0.000000811 0.000000002 0.000000199 20 6 -0.000000601 0.000000030 0.000000075 21 6 -0.000000092 0.000000054 -0.000000026 22 6 0.000000145 0.000000011 -0.000000062 23 6 0.000000574 -0.000000087 0.000000042 24 6 0.000000485 -0.000000103 0.000000052 25 6 0.000000642 -0.000000185 0.000000124 26 6 0.000000887 -0.000000210 0.000000134 27 6 0.000001027 -0.000000282 0.000000189 28 6 0.000000891 -0.000000300 0.000000241 29 6 0.000000627 -0.000000272 0.000000233 30 6 0.000000510 -0.000000207 0.000000181 31 6 0.000001025 -0.000000372 0.000000300 32 1 -0.000000962 0.000000483 -0.000000459 33 1 -0.000000213 0.000000363 -0.000000433 34 1 -0.000000394 -0.000000040 0.000000109 35 1 -0.000001036 -0.000000175 0.000000393 36 1 -0.000000188 0.000000042 -0.000000037 37 1 0.000000780 -0.000000122 0.000000030 38 1 0.000000995 -0.000000196 0.000000095 39 1 0.000001218 -0.000000309 0.000000202 40 1 0.000000537 -0.000000288 0.000000276 41 1 0.000000309 -0.000000173 0.000000167 42 1 -0.000000398 0.000000318 -0.000000345 43 1 -0.000000133 0.000000348 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001218 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000010 Search for a local minimum. Step number 153 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -5.37D-11 DEPred=-1.40D-12 R= 3.83D+01 Trust test= 3.83D+01 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.82609052D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04532 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00002 0.00002 -3.06305 D80 0.07792 0.00000 0.00000 0.00002 0.00002 0.07793 D81 0.09101 0.00000 0.00000 0.00002 0.00002 0.09103 D82 -3.05119 0.00000 0.00000 0.00002 0.00002 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.007018D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184796 5.343186 7.723524 2 9 0 -0.332772 7.422843 1.451162 3 9 0 2.956458 10.172031 4.812076 4 8 0 2.719890 5.928275 5.038333 5 1 0 1.770023 5.751500 5.008541 6 7 0 5.165564 6.084197 1.616189 7 7 0 4.921303 8.146240 2.518979 8 7 0 4.750161 7.190523 3.460050 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100700 9.169686 15.948713 11 6 0 5.167459 7.431749 1.436024 12 6 0 4.895169 5.971174 2.902125 13 6 0 4.418459 7.541079 4.817353 14 6 0 2.919766 7.320820 5.137692 15 6 0 2.017159 8.107177 4.122114 16 6 0 1.204390 7.406620 3.225044 17 6 0 0.443665 8.112380 2.303403 18 6 0 0.410593 9.510702 2.296934 19 6 0 1.250631 10.169614 3.163457 20 6 0 2.056182 9.500037 4.038300 21 6 0 2.568444 7.838158 6.474820 22 6 0 2.205173 7.114602 7.599463 23 6 0 1.744221 5.491290 9.353241 24 6 0 1.633762 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086607 6.428558 12.150753 27 6 0 0.735354 6.902412 13.404887 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734880 9.169363 12.537022 30 6 0 1.085675 8.685213 11.287144 31 6 0 0.194130 8.770668 14.897387 32 1 0 5.361694 7.901448 0.481397 33 1 0 4.795008 5.055295 3.466189 34 1 0 1.195818 6.324227 3.179033 35 1 0 -0.316378 10.018561 1.665163 36 1 0 2.580950 8.914992 6.606243 37 1 0 1.577277 4.609406 9.956269 38 1 0 1.227770 5.360880 12.019503 39 1 0 0.600412 6.214923 14.232790 40 1 0 0.596761 10.233722 12.693949 41 1 0 1.225601 9.366187 10.455140 42 1 0 4.677847 8.588585 4.957668 43 1 0 5.001607 6.923046 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071467 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836198 5.661352 5.639523 4.209120 4.811281 7 N 6.514052 5.410069 3.636308 4.014067 4.675817 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636036 4.766688 4.205559 4.229006 10 N 9.355177 14.604256 11.592049 11.725992 11.613397 11 C 7.265743 5.500260 4.878052 4.607348 5.208520 12 C 5.566541 5.616405 5.005368 3.049108 3.775153 13 C 4.273853 5.824038 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045322 2.347293 3.638119 2.787519 2.498044 17 C 6.330694 1.343365 4.104842 4.175088 3.827631 18 C 7.068512 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395692 6.633327 4.445370 4.352562 24 C 2.561587 8.533878 6.094022 4.903810 4.849485 25 C 3.994698 9.757139 7.091415 6.362677 6.285010 26 C 4.688753 10.839025 8.447846 7.314671 7.206709 27 C 6.067120 12.012630 9.458335 8.653702 8.537785 28 C 6.771412 12.215871 9.308773 9.142331 9.041470 29 C 6.317567 11.273265 8.100342 8.406858 8.332547 30 C 5.007654 10.017590 6.901954 7.022750 6.963898 31 C 8.196017 13.523876 10.550250 10.566911 10.458877 32 H 8.311786 5.796245 5.449357 5.624785 6.165826 33 H 5.002099 5.996645 5.601130 2.745878 3.466134 34 H 4.753200 2.555207 4.535667 2.436507 2.001206 35 H 8.051009 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159725 7.701147 5.218341 5.081491 38 H 4.401324 10.880111 8.836432 7.161362 7.042742 39 H 6.755793 12.872447 10.486158 9.439936 9.309647 40 H 7.151526 11.626062 8.227752 9.036206 8.973983 41 H 4.956442 9.342201 5.957299 6.587408 6.559558 42 H 4.939421 6.225820 2.343432 3.304142 4.062891 43 H 3.918031 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649214 12.061621 16 C 4.475278 3.854998 3.560115 5.577738 12.911368 17 C 5.184796 4.482952 4.553411 6.620055 13.697034 18 C 5.900347 4.717792 5.056473 6.861018 13.665606 19 C 5.866120 4.240663 4.605394 6.137525 12.895299 20 C 5.215634 3.514260 3.595240 5.044302 12.108643 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990603 6.830283 2.306854 7.773969 24 C 8.884562 8.037238 7.014761 1.343506 6.862568 25 C 10.305959 9.343187 8.376690 2.437962 5.390933 26 C 11.301924 10.508396 9.462057 3.719418 4.831976 27 C 12.620206 11.729120 10.728535 4.859946 3.508643 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182520 10.905691 10.120756 4.213868 3.512525 30 C 10.813794 9.585576 8.770745 2.828773 4.834504 31 C 14.433381 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273052 4.199362 3.669168 5.785433 13.146951 35 H 6.747836 5.627423 6.073650 7.770596 14.310378 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198247 8.888475 7.676603 3.343991 7.714995 38 H 11.147123 10.566947 9.434992 4.079184 5.631210 39 H 13.417761 12.633822 11.585514 5.824472 3.488062 40 H 12.681059 11.251189 10.572449 4.851355 3.494584 41 H 10.218699 8.839068 8.129411 2.461588 5.654825 42 H 4.204201 2.490410 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571243 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786003 2.563214 1.569858 0.000000 16 C 4.348235 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580595 2.571670 3.621120 23 C 8.841168 7.195530 5.650439 4.743410 5.855087 24 C 9.039273 7.619398 5.695112 4.798117 5.768093 25 C 10.400923 9.043797 7.012342 6.164793 7.039775 26 C 11.509350 10.012565 8.131279 7.303397 8.254861 27 C 12.774092 11.334869 9.365836 8.561146 9.447981 28 C 13.040302 11.776568 9.626635 8.842445 9.595782 29 C 12.078875 10.971219 8.707086 7.933531 8.578062 30 C 10.736699 9.601396 7.367136 6.560581 7.248410 31 C 14.413015 13.184204 10.998361 10.236347 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067666 6.713541 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913518 6.563192 5.689704 6.816543 38 H 11.481275 9.846261 8.173417 7.352791 8.398454 39 H 13.641693 12.119749 10.246298 9.451096 10.383331 40 H 12.469290 11.511969 9.159502 8.424866 8.945171 41 H 10.031188 9.057586 6.731270 5.943818 6.505297 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089222 5.470137 4.288867 23 C 6.443190 7.632940 8.229563 7.774560 6.664531 24 C 6.548692 7.633812 7.999292 7.380099 6.304284 25 C 7.851821 8.847349 9.090761 8.413262 7.412852 26 C 8.979908 10.010941 10.346707 9.736216 8.728456 27 C 10.203108 11.171036 11.414695 10.762296 9.809444 28 C 10.436162 11.302928 11.375518 10.633689 9.759847 29 C 9.488975 10.292181 10.250906 9.440881 8.607175 30 C 8.163722 9.024851 9.053234 8.259840 7.358775 31 C 11.795120 12.613646 12.624021 11.864163 11.041693 32 H 5.005561 5.248924 5.513554 5.407298 5.112090 33 H 4.298769 5.443531 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298825 8.492483 9.167839 8.784356 7.692203 38 H 9.029292 10.128583 10.602695 10.077401 9.028760 39 H 11.088525 12.080364 12.383975 11.772532 10.809203 40 H 9.900600 10.605988 10.423787 9.553112 8.808432 41 H 7.490971 8.284581 8.200088 7.335855 6.471755 42 H 4.057577 5.019979 5.112657 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161621 3.791413 2.479557 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664095 5.294521 6.644906 7.241354 8.686906 34 H 3.877925 4.602574 6.254228 6.589413 7.958680 35 H 6.017404 7.071571 9.156899 8.892210 9.919485 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940845 38 H 6.219150 4.854648 2.718949 2.747662 2.166344 39 H 8.166648 6.883727 5.063788 4.656661 3.406818 40 H 6.950095 6.186249 5.913346 4.627141 3.406991 41 H 4.470016 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125395 5.930431 7.121786 43 H 2.774475 3.498903 5.240921 5.406958 6.719445 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514777 13.762910 13.980269 12.975096 11.647438 33 H 9.542523 10.893592 11.451541 10.755938 9.386309 34 H 8.972990 10.252531 10.626295 9.791793 8.445582 35 H 11.171575 12.191704 12.097096 10.955529 9.814586 36 H 6.257555 7.326545 7.312980 6.216656 4.919297 37 H 2.892374 4.226071 5.273718 5.306895 4.315681 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324853 9.473222 9.583812 8.563346 7.278414 43 H 7.728776 8.978031 9.337700 8.526208 7.202060 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012838 5.207629 3.827116 0.000000 35 H 13.300737 6.174461 7.348739 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833237 37 H 6.606349 10.720661 7.257669 7.001218 10.079054 38 H 4.580096 12.516857 9.272419 8.892860 11.458218 39 H 2.671814 14.649744 11.612884 11.070320 13.162576 40 H 2.675402 13.315049 11.383890 10.304205 11.068616 41 H 4.599145 10.896251 8.953764 7.886453 8.948016 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711542 5.130924 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615602 2.223467 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537294 6.331606 4.959601 4.303347 0.000000 41 H 4.105430 4.795781 4.299968 4.959029 2.482000 42 H 2.687251 7.101649 8.496507 10.406134 8.900100 43 H 3.322580 6.073733 7.688775 9.800067 9.057601 41 42 43 41 H 0.000000 42 H 6.537955 0.000000 43 H 6.687916 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350262392 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000015 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1717 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2267 168. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000355 -0.000000025 -0.000000041 2 9 -0.000000768 -0.000000178 0.000000362 3 9 -0.000000578 0.000000139 -0.000000054 4 8 -0.000000078 0.000000094 -0.000000116 5 1 -0.000000085 -0.000000020 0.000000025 6 7 -0.000000633 0.000000436 -0.000000475 7 7 -0.000000662 0.000000385 -0.000000384 8 7 -0.000000498 0.000000350 -0.000000387 9 7 0.000000245 -0.000000053 0.000000025 10 7 0.000001131 -0.000000424 0.000000350 11 6 -0.000000775 0.000000443 -0.000000435 12 6 -0.000000336 0.000000392 -0.000000422 13 6 -0.000000320 0.000000291 -0.000000335 14 6 -0.000000217 0.000000179 -0.000000134 15 6 -0.000000455 -0.000000016 0.000000039 16 6 -0.000000504 -0.000000031 0.000000140 17 6 -0.000000720 -0.000000094 0.000000257 18 6 -0.000000868 -0.000000096 0.000000305 19 6 -0.000000860 -0.000000054 0.000000154 20 6 -0.000000654 0.000000040 0.000000037 21 6 -0.000000089 0.000000049 -0.000000082 22 6 0.000000161 -0.000000014 0.000000030 23 6 0.000000603 -0.000000101 0.000000005 24 6 0.000000502 -0.000000119 0.000000074 25 6 0.000000627 -0.000000173 0.000000127 26 6 0.000000891 -0.000000226 0.000000137 27 6 0.000001009 -0.000000281 0.000000198 28 6 0.000000891 -0.000000308 0.000000249 29 6 0.000000645 -0.000000259 0.000000239 30 6 0.000000510 -0.000000197 0.000000171 31 6 0.000001021 -0.000000367 0.000000313 32 1 -0.000000969 0.000000477 -0.000000455 33 1 -0.000000213 0.000000358 -0.000000422 34 1 -0.000000400 -0.000000040 0.000000123 35 1 -0.000001027 -0.000000188 0.000000415 36 1 -0.000000198 0.000000060 -0.000000035 37 1 0.000000773 -0.000000123 0.000000030 38 1 0.000000986 -0.000000203 0.000000093 39 1 0.000001211 -0.000000314 0.000000200 40 1 0.000000541 -0.000000279 0.000000276 41 1 0.000000317 -0.000000170 0.000000170 42 1 -0.000000391 0.000000319 -0.000000345 43 1 -0.000000124 0.000000343 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001211 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000009 Search for a local minimum. Step number 154 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 3.05D-11 DEPred=-1.01D-12 R=-3.03D+01 Trust test=-3.03D+01 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.53588788D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 -0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04532 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00002 -0.00002 -3.06307 D80 0.07793 -0.00000 0.00000 -0.00002 -0.00002 0.07792 D81 0.09103 -0.00000 0.00000 -0.00002 -0.00002 0.09101 D82 -3.05117 -0.00000 0.00000 -0.00002 -0.00002 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.676047D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184801 5.343186 7.723525 2 9 0 -0.332775 7.422836 1.451167 3 9 0 2.956454 10.172031 4.812075 4 8 0 2.719896 5.928275 5.038333 5 1 0 1.770029 5.751497 5.008542 6 7 0 5.165565 6.084201 1.616188 7 7 0 4.921301 8.146244 2.518977 8 7 0 4.750162 7.190527 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100703 9.169687 15.948712 11 6 0 5.167457 7.431753 1.436022 12 6 0 4.895173 5.971178 2.902124 13 6 0 4.418461 7.541083 4.817352 14 6 0 2.919768 7.320821 5.137692 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406616 3.225046 17 6 0 0.443662 8.112374 2.303406 18 6 0 0.410586 9.510696 2.296937 19 6 0 1.250624 10.169610 3.163458 20 6 0 2.056178 9.500036 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744225 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086589 6.428557 12.150748 27 6 0 0.735335 6.902411 13.404882 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734897 9.169365 12.537025 30 6 0 1.085692 8.685215 11.287148 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361690 7.901451 0.481394 33 1 0 4.795015 5.055299 3.466189 34 1 0 1.195820 6.324223 3.179036 35 1 0 -0.316387 10.018553 1.665167 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577283 4.609405 9.956270 38 1 0 1.227736 5.360877 12.019496 39 1 0 0.600378 6.214921 14.232781 40 1 0 0.596792 10.233726 12.693955 41 1 0 1.225633 9.366190 10.455147 42 1 0 4.677846 8.588590 4.957666 43 1 0 5.001611 6.923051 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661353 5.639523 4.209120 4.811281 7 N 6.514053 5.410069 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229006 10 N 9.355177 14.604251 11.592048 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616407 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330692 1.343365 4.104842 4.175088 3.827630 18 C 7.068510 2.372146 3.639330 5.067731 4.830369 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395688 6.633327 4.445370 4.352561 24 C 2.561587 8.533875 6.094022 4.903810 4.849484 25 C 3.994698 9.757134 7.091415 6.362677 6.285009 26 C 4.688753 10.839014 8.447847 7.314671 7.206706 27 C 6.067121 12.012618 9.458336 8.653702 8.537782 28 C 6.771413 12.215867 9.308773 9.142331 9.041470 29 C 6.317567 11.273267 8.100340 8.406858 8.332549 30 C 5.007655 10.017593 6.901952 7.022750 6.963900 31 C 8.196018 13.523871 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165825 33 H 5.002100 5.996647 5.601130 2.745878 3.466134 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051006 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159721 7.701147 5.218341 5.081489 38 H 4.401324 10.880094 8.836435 7.161362 7.042736 39 H 6.755793 12.872432 10.486159 9.439936 9.309642 40 H 7.151526 11.626069 8.227749 9.036206 8.973986 41 H 4.956442 9.342211 5.957296 6.587408 6.559563 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577736 12.911365 17 C 5.184797 4.482953 4.553412 6.620052 13.697030 18 C 5.900349 4.717793 5.056474 6.861016 13.665601 19 C 5.866121 4.240664 4.605395 6.137523 12.895295 20 C 5.215634 3.514260 3.595240 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862569 25 C 10.305960 9.343189 8.376691 2.437962 5.390933 26 C 11.301928 10.508401 9.462063 3.719418 4.831976 27 C 12.620210 11.729124 10.728540 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182518 10.905689 10.120754 4.213867 3.512525 30 C 10.813792 9.585573 8.770742 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785432 13.146949 35 H 6.747838 5.627424 6.073652 7.770593 14.310372 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147130 10.566956 9.435001 4.079185 5.631210 39 H 13.417766 12.633828 11.585521 5.824472 3.488062 40 H 12.681055 11.251184 10.572444 4.851354 3.494584 41 H 10.218694 8.839062 8.129404 2.461587 5.654825 42 H 4.204201 2.490411 2.050041 4.793422 11.998971 43 H 3.981911 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589398 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127858 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195532 5.650441 4.743410 5.855086 24 C 9.039274 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509355 10.012570 8.131285 7.303399 8.254857 27 C 12.774095 11.334874 9.365842 8.561147 9.447978 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971217 8.707084 7.933530 8.578062 30 C 10.736697 9.601394 7.367133 6.560580 7.248411 31 C 14.413016 13.184206 10.998362 10.236347 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067667 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689704 6.816542 38 H 11.481282 9.846270 8.173427 7.352793 8.398450 39 H 13.641699 12.119755 10.246306 9.451097 10.383326 40 H 12.469286 11.511965 9.159496 8.424864 8.945172 41 H 10.031183 9.057581 6.731263 5.943816 6.505299 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993474 22 C 4.496929 5.669807 6.089220 5.470136 4.288867 23 C 6.443188 7.632937 8.229559 7.774557 6.664530 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851818 8.847345 9.090757 8.413259 7.412850 26 C 8.979901 10.010931 10.346697 9.736209 8.728453 27 C 10.203102 11.171027 11.414685 10.762289 9.809441 28 C 10.436159 11.302923 11.375513 10.633685 9.759845 29 C 9.488976 10.292182 10.250906 9.440880 8.607174 30 C 8.163724 9.024853 9.053235 8.259841 7.358775 31 C 11.795117 12.613641 12.624016 11.864159 11.041691 32 H 5.005561 5.248925 5.513555 5.407298 5.112090 33 H 4.298771 5.443532 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298822 8.492480 9.167835 8.784354 7.692202 38 H 9.029282 10.128569 10.602682 10.077392 9.028756 39 H 11.088517 12.080351 12.383963 11.772523 10.809199 40 H 9.900604 10.605993 10.423791 9.553114 8.808432 41 H 7.490977 8.284589 8.200095 7.335859 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644907 7.241356 8.686907 34 H 3.877925 4.602573 6.254225 6.589411 7.958677 35 H 6.017403 7.071569 9.156894 8.892206 9.919480 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766175 4.061771 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240924 5.406960 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762913 13.980270 12.975094 11.647436 33 H 9.542528 10.893597 11.451542 10.755937 9.386307 34 H 8.972983 10.252525 10.626293 9.791795 8.445584 35 H 11.171563 12.191692 12.097090 10.955529 9.814588 36 H 6.257557 7.326546 7.312980 6.216655 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324861 9.473228 9.583813 8.563343 7.278410 43 H 7.728786 8.978040 9.337703 8.526205 7.202055 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012835 5.207629 3.827118 0.000000 35 H 13.300731 6.174463 7.348741 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001215 10.079050 38 H 4.580096 12.516864 9.272428 8.892850 11.458201 39 H 2.671814 14.649749 11.612891 11.070311 13.162561 40 H 2.675402 13.315044 11.383886 10.304209 11.068621 41 H 4.599145 10.896246 8.953759 7.886459 8.948024 42 H 10.905729 4.580045 3.836975 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223464 0.000000 39 H 8.329294 4.671250 2.453895 0.000000 40 H 6.537292 6.331608 4.959601 4.303347 0.000000 41 H 4.105426 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496519 10.406144 8.900093 43 H 3.322580 6.073736 7.688790 9.800078 9.057593 41 42 43 41 H 0.000000 42 H 6.537946 0.000000 43 H 6.687906 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350459503 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3323 1808. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3231 1011. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000385 -0.000000002 -0.000000049 2 9 -0.000000775 -0.000000182 0.000000353 3 9 -0.000000612 0.000000117 -0.000000080 4 8 -0.000000090 0.000000099 -0.000000106 5 1 -0.000000052 0.000000002 0.000000021 6 7 -0.000000563 0.000000437 -0.000000449 7 7 -0.000000732 0.000000399 -0.000000394 8 7 -0.000000415 0.000000359 -0.000000374 9 7 0.000000262 -0.000000080 0.000000056 10 7 0.000001129 -0.000000420 0.000000362 11 6 -0.000000774 0.000000436 -0.000000440 12 6 -0.000000454 0.000000373 -0.000000430 13 6 -0.000000275 0.000000295 -0.000000322 14 6 -0.000000236 0.000000061 -0.000000092 15 6 -0.000000469 0.000000085 0.000000019 16 6 -0.000000520 -0.000000049 0.000000132 17 6 -0.000000732 -0.000000126 0.000000260 18 6 -0.000000899 -0.000000130 0.000000273 19 6 -0.000000806 -0.000000005 0.000000206 20 6 -0.000000604 0.000000038 0.000000067 21 6 -0.000000093 0.000000056 -0.000000028 22 6 0.000000145 0.000000000 -0.000000053 23 6 0.000000579 -0.000000085 0.000000035 24 6 0.000000486 -0.000000102 0.000000053 25 6 0.000000641 -0.000000183 0.000000123 26 6 0.000000887 -0.000000211 0.000000134 27 6 0.000001024 -0.000000278 0.000000192 28 6 0.000000891 -0.000000301 0.000000242 29 6 0.000000629 -0.000000273 0.000000236 30 6 0.000000510 -0.000000206 0.000000182 31 6 0.000001025 -0.000000373 0.000000297 32 1 -0.000000962 0.000000482 -0.000000458 33 1 -0.000000213 0.000000362 -0.000000432 34 1 -0.000000395 -0.000000039 0.000000111 35 1 -0.000001039 -0.000000175 0.000000393 36 1 -0.000000189 0.000000045 -0.000000036 37 1 0.000000779 -0.000000122 0.000000030 38 1 0.000000994 -0.000000198 0.000000094 39 1 0.000001218 -0.000000309 0.000000201 40 1 0.000000538 -0.000000288 0.000000275 41 1 0.000000309 -0.000000173 0.000000168 42 1 -0.000000398 0.000000319 -0.000000345 43 1 -0.000000133 0.000000348 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001218 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000009 Search for a local minimum. Step number 155 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 Trust test= 0.00D+00 RLast= 3.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.28977885D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04532 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00001 0.00001 -3.06305 D80 0.07792 0.00000 0.00000 0.00001 0.00001 0.07793 D81 0.09101 0.00000 0.00000 0.00001 0.00001 0.09103 D82 -3.05119 0.00000 0.00000 0.00001 0.00001 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.862803D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184797 5.343186 7.723524 2 9 0 -0.332773 7.422842 1.451163 3 9 0 2.956458 10.172031 4.812076 4 8 0 2.719891 5.928275 5.038333 5 1 0 1.770024 5.751499 5.008541 6 7 0 5.165564 6.084198 1.616189 7 7 0 4.921303 8.146241 2.518979 8 7 0 4.750161 7.190524 3.460049 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100701 9.169686 15.948713 11 6 0 5.167459 7.431750 1.436024 12 6 0 4.895169 5.971175 2.902125 13 6 0 4.418460 7.541080 4.817353 14 6 0 2.919766 7.320820 5.137692 15 6 0 2.017159 8.107177 4.122114 16 6 0 1.204390 7.406619 3.225044 17 6 0 0.443665 8.112380 2.303403 18 6 0 0.410592 9.510701 2.296935 19 6 0 1.250630 10.169614 3.163457 20 6 0 2.056182 9.500037 4.038300 21 6 0 2.568444 7.838159 6.474820 22 6 0 2.205173 7.114602 7.599463 23 6 0 1.744222 5.491290 9.353241 24 6 0 1.633763 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086605 6.428558 12.150752 27 6 0 0.735352 6.902412 13.404886 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734882 9.169364 12.537022 30 6 0 1.085677 8.685213 11.287145 31 6 0 0.194129 8.770668 14.897387 32 1 0 5.361694 7.901448 0.481396 33 1 0 4.795009 5.055296 3.466189 34 1 0 1.195818 6.324226 3.179034 35 1 0 -0.316379 10.018560 1.665163 36 1 0 2.580950 8.914992 6.606243 37 1 0 1.577278 4.609406 9.956269 38 1 0 1.227766 5.360880 12.019502 39 1 0 0.600408 6.214922 14.232789 40 1 0 0.596765 10.233723 12.693950 41 1 0 1.225605 9.366188 10.455141 42 1 0 4.677847 8.588586 4.957668 43 1 0 5.001608 6.923047 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071467 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836198 5.661352 5.639523 4.209120 4.811281 7 N 6.514052 5.410069 3.636308 4.014067 4.675817 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636036 4.766688 4.205559 4.229006 10 N 9.355177 14.604256 11.592049 11.725992 11.613397 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566541 5.616405 5.005368 3.049108 3.775153 13 C 4.273853 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045322 2.347293 3.638119 2.787519 2.498044 17 C 6.330694 1.343365 4.104842 4.175088 3.827630 18 C 7.068512 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395691 6.633327 4.445370 4.352562 24 C 2.561587 8.533878 6.094022 4.903810 4.849485 25 C 3.994698 9.757138 7.091415 6.362677 6.285010 26 C 4.688753 10.839024 8.447846 7.314671 7.206709 27 C 6.067120 12.012628 9.458335 8.653702 8.537784 28 C 6.771412 12.215871 9.308773 9.142331 9.041470 29 C 6.317567 11.273265 8.100342 8.406858 8.332548 30 C 5.007654 10.017591 6.901954 7.022750 6.963898 31 C 8.196017 13.523875 10.550250 10.566911 10.458877 32 H 8.311786 5.796245 5.449357 5.624785 6.165826 33 H 5.002099 5.996645 5.601130 2.745878 3.466134 34 H 4.753200 2.555207 4.535667 2.436507 2.001206 35 H 8.051008 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159725 7.701147 5.218341 5.081491 38 H 4.401324 10.880109 8.836433 7.161362 7.042742 39 H 6.755793 12.872446 10.486158 9.439936 9.309646 40 H 7.151526 11.626063 8.227751 9.036206 8.973983 41 H 4.956442 9.342202 5.957299 6.587408 6.559559 42 H 4.939421 6.225820 2.343432 3.304142 4.062891 43 H 3.918031 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061621 16 C 4.475278 3.854998 3.560115 5.577738 12.911368 17 C 5.184796 4.482952 4.553412 6.620054 13.697033 18 C 5.900347 4.717792 5.056473 6.861018 13.665605 19 C 5.866120 4.240663 4.605394 6.137525 12.895299 20 C 5.215634 3.514260 3.595240 5.044302 12.108642 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990603 6.830283 2.306854 7.773969 24 C 8.884562 8.037238 7.014761 1.343506 6.862568 25 C 10.305959 9.343187 8.376690 2.437962 5.390933 26 C 11.301925 10.508396 9.462058 3.719418 4.831976 27 C 12.620207 11.729121 10.728535 4.859947 3.508643 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182520 10.905691 10.120756 4.213868 3.512525 30 C 10.813794 9.585575 8.770745 2.828773 4.834504 31 C 14.433381 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273052 4.199362 3.669168 5.785433 13.146951 35 H 6.747836 5.627423 6.073650 7.770595 14.310378 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198247 8.888475 7.676603 3.343991 7.714995 38 H 11.147124 10.566948 9.434993 4.079184 5.631210 39 H 13.417761 12.633822 11.585515 5.824472 3.488062 40 H 12.681059 11.251189 10.572449 4.851355 3.494584 41 H 10.218698 8.839068 8.129410 2.461588 5.654825 42 H 4.204201 2.490410 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786003 2.563214 1.569858 0.000000 16 C 4.348235 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975854 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580595 2.571670 3.621120 23 C 8.841168 7.195530 5.650439 4.743410 5.855087 24 C 9.039273 7.619398 5.695112 4.798117 5.768093 25 C 10.400923 9.043797 7.012342 6.164793 7.039775 26 C 11.509351 10.012565 8.131279 7.303398 8.254860 27 C 12.774092 11.334870 9.365837 8.561146 9.447981 28 C 13.040302 11.776568 9.626635 8.842445 9.595782 29 C 12.078874 10.971219 8.707086 7.933531 8.578062 30 C 10.736699 9.601396 7.367136 6.560581 7.248410 31 C 14.413015 13.184205 10.998361 10.236347 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067666 6.713541 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913518 6.563192 5.689704 6.816543 38 H 11.481276 9.846262 8.173418 7.352791 8.398454 39 H 13.641694 12.119750 10.246299 9.451096 10.383330 40 H 12.469290 11.511969 9.159501 8.424866 8.945171 41 H 10.031188 9.057586 6.731270 5.943817 6.505297 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089222 5.470137 4.288867 23 C 6.443190 7.632940 8.229562 7.774559 6.664531 24 C 6.548692 7.633811 7.999291 7.380099 6.304284 25 C 7.851820 8.847348 9.090761 8.413262 7.412852 26 C 8.979907 10.010940 10.346706 9.736215 8.728456 27 C 10.203107 11.171035 11.414694 10.762295 9.809444 28 C 10.436161 11.302927 11.375517 10.633689 9.759846 29 C 9.488975 10.292181 10.250906 9.440881 8.607175 30 C 8.163722 9.024851 9.053234 8.259840 7.358775 31 C 11.795119 12.613645 12.624021 11.864163 11.041693 32 H 5.005561 5.248924 5.513554 5.407297 5.112090 33 H 4.298770 5.443531 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298825 8.492483 9.167838 8.784356 7.692203 38 H 9.029291 10.128581 10.602694 10.077400 9.028759 39 H 11.088524 12.080362 12.383974 11.772531 10.809203 40 H 9.900601 10.605989 10.423787 9.553112 8.808432 41 H 7.490971 8.284582 8.200089 7.335855 6.471755 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161621 3.791413 2.479557 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644906 7.241354 8.686906 34 H 3.877925 4.602574 6.254227 6.589413 7.958680 35 H 6.017404 7.071571 9.156898 8.892210 9.919485 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940845 38 H 6.219150 4.854649 2.718949 2.747662 2.166344 39 H 8.166648 6.883727 5.063787 4.656661 3.406818 40 H 6.950095 6.186249 5.913346 4.627141 3.406991 41 H 4.470016 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125395 5.930431 7.121786 43 H 2.774476 3.498904 5.240922 5.406958 6.719445 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514777 13.762910 13.980269 12.975096 11.647438 33 H 9.542523 10.893592 11.451541 10.755938 9.386309 34 H 8.972990 10.252531 10.626295 9.791794 8.445582 35 H 11.171573 12.191703 12.097096 10.955529 9.814586 36 H 6.257556 7.326545 7.312980 6.216656 4.919297 37 H 2.892374 4.226071 5.273718 5.306895 4.315682 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324854 9.473222 9.583812 8.563346 7.278413 43 H 7.728777 8.978032 9.337701 8.526208 7.202059 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012837 5.207629 3.827116 0.000000 35 H 13.300737 6.174461 7.348739 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833237 37 H 6.606349 10.720661 7.257669 7.001217 10.079054 38 H 4.580096 12.516858 9.272420 8.892859 11.458216 39 H 2.671814 14.649744 11.612885 11.070319 13.162575 40 H 2.675402 13.315048 11.383889 10.304206 11.068616 41 H 4.599145 10.896250 8.953763 7.886453 8.948017 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711542 5.130924 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615603 2.223466 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537294 6.331606 4.959601 4.303347 0.000000 41 H 4.105429 4.795782 4.299968 4.959029 2.482000 42 H 2.687251 7.101649 8.496508 10.406135 8.900099 43 H 3.322580 6.073733 7.688776 9.800068 9.057600 41 42 43 41 H 0.000000 42 H 6.537954 0.000000 43 H 6.687915 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350319795 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000012 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2854 1377. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000014 -0.000000040 2 9 -0.000000770 -0.000000181 0.000000360 3 9 -0.000000571 0.000000145 -0.000000049 4 8 -0.000000089 0.000000097 -0.000000114 5 1 -0.000000075 -0.000000022 0.000000023 6 7 -0.000000626 0.000000429 -0.000000477 7 7 -0.000000669 0.000000376 -0.000000378 8 7 -0.000000489 0.000000352 -0.000000394 9 7 0.000000253 -0.000000059 -0.000000004 10 7 0.000001131 -0.000000424 0.000000351 11 6 -0.000000775 0.000000451 -0.000000436 12 6 -0.000000348 0.000000396 -0.000000410 13 6 -0.000000314 0.000000289 -0.000000327 14 6 -0.000000223 0.000000188 -0.000000107 15 6 -0.000000462 -0.000000025 0.000000032 16 6 -0.000000497 -0.000000016 0.000000146 17 6 -0.000000714 -0.000000102 0.000000265 18 6 -0.000000886 -0.000000135 0.000000286 19 6 -0.000000855 0.000000020 0.000000157 20 6 -0.000000648 -0.000000008 0.000000048 21 6 -0.000000095 0.000000043 -0.000000067 22 6 0.000000165 0.000000007 0.000000009 23 6 0.000000603 -0.000000117 -0.000000002 24 6 0.000000503 -0.000000107 0.000000067 25 6 0.000000626 -0.000000169 0.000000132 26 6 0.000000882 -0.000000234 0.000000172 27 6 0.000001000 -0.000000215 0.000000211 28 6 0.000000884 -0.000000298 0.000000274 29 6 0.000000635 -0.000000298 0.000000291 30 6 0.000000504 -0.000000169 0.000000189 31 6 0.000001048 -0.000000403 0.000000219 32 1 -0.000000968 0.000000477 -0.000000459 33 1 -0.000000212 0.000000360 -0.000000426 34 1 -0.000000400 -0.000000036 0.000000121 35 1 -0.000001030 -0.000000182 0.000000412 36 1 -0.000000196 0.000000041 -0.000000037 37 1 0.000000772 -0.000000129 0.000000036 38 1 0.000000984 -0.000000208 0.000000087 39 1 0.000001211 -0.000000311 0.000000180 40 1 0.000000550 -0.000000295 0.000000266 41 1 0.000000323 -0.000000173 0.000000166 42 1 -0.000000391 0.000000313 -0.000000347 43 1 -0.000000127 0.000000348 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001211 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000015 Search for a local minimum. Step number 156 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 Trust test= 0.00D+00 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-3.70971890D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 -0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 -0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 -0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89376 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04532 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00003 -0.00003 -3.06308 D80 0.07793 -0.00000 0.00000 -0.00003 -0.00003 0.07791 D81 0.09103 -0.00000 0.00000 -0.00003 -0.00003 0.09100 D82 -3.05117 -0.00000 0.00000 -0.00003 -0.00003 -3.05120 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.456740D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184805 5.343186 7.723525 2 9 0 -0.332777 7.422829 1.451170 3 9 0 2.956450 10.172031 4.812074 4 8 0 2.719900 5.928275 5.038334 5 1 0 1.770034 5.751495 5.008543 6 7 0 5.165566 6.084205 1.616187 7 7 0 4.921299 8.146247 2.518975 8 7 0 4.750163 7.190531 3.460047 9 7 0 1.883259 7.714275 8.752760 10 7 0 -0.100704 9.169688 15.948711 11 6 0 5.167456 7.431757 1.436020 12 6 0 4.895176 5.971182 2.902123 13 6 0 4.418462 7.541086 4.817351 14 6 0 2.919770 7.320821 5.137693 15 6 0 2.017158 8.107173 4.122116 16 6 0 1.204389 7.406612 3.225048 17 6 0 0.443660 8.112369 2.303408 18 6 0 0.410582 9.510691 2.296939 19 6 0 1.250619 10.169607 3.163459 20 6 0 2.056175 9.500034 4.038300 21 6 0 2.568448 7.838159 6.474821 22 6 0 2.205178 7.114602 7.599464 23 6 0 1.744228 5.491289 9.353241 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086574 6.428556 12.150744 27 6 0 0.735320 6.902410 13.404878 28 6 0 0.556608 8.278249 13.604547 29 6 0 0.734912 9.169367 12.537028 30 6 0 1.085707 8.685216 11.287151 31 6 0 0.194127 8.770670 14.897385 32 1 0 5.361687 7.901455 0.481392 33 1 0 4.795020 5.055303 3.466188 34 1 0 1.195822 6.324219 3.179038 35 1 0 -0.316393 10.018546 1.665170 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577287 4.609405 9.956270 38 1 0 1.227708 5.360875 12.019489 39 1 0 0.600350 6.214919 14.232775 40 1 0 0.596819 10.233728 12.693961 41 1 0 1.225660 9.366192 10.455152 42 1 0 4.677845 8.588593 4.957664 43 1 0 5.001614 6.923056 5.505282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071462 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776667 4.457586 4.581192 0.966635 0.000000 6 N 6.836200 5.661354 5.639522 4.209120 4.811280 7 N 6.514053 5.410070 3.636307 4.014066 4.675816 8 N 5.307635 5.470450 3.732924 2.864655 3.653742 9 N 2.602368 7.636031 4.766688 4.205559 4.229006 10 N 9.355177 14.604248 11.592047 11.725992 11.613396 11 C 7.265745 5.500261 4.878051 4.607348 5.208519 12 C 5.566543 5.616407 5.005367 3.049109 3.775152 13 C 4.273855 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045319 2.347293 3.638119 2.787519 2.498043 17 C 6.330690 1.343365 4.104842 4.175088 3.827629 18 C 7.068508 2.372146 3.639330 5.067731 4.830368 19 C 6.705315 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658659 4.204976 2.869093 2.959777 23 C 1.694703 8.395685 6.633327 4.445370 4.352560 24 C 2.561587 8.533872 6.094021 4.903810 4.849484 25 C 3.994698 9.757131 7.091415 6.362677 6.285009 26 C 4.688753 10.839005 8.447848 7.314671 7.206703 27 C 6.067121 12.012610 9.458336 8.653702 8.537780 28 C 6.771413 12.215864 9.308772 9.142331 9.041470 29 C 6.317568 11.273269 8.100338 8.406858 8.332551 30 C 5.007655 10.017597 6.901951 7.022750 6.963903 31 C 8.196018 13.523868 10.550248 10.566911 10.458876 32 H 8.311787 5.796246 5.449356 5.624784 6.165824 33 H 5.002102 5.996647 5.601130 2.745878 3.466134 34 H 4.753197 2.555207 4.535667 2.436507 2.001205 35 H 8.051004 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159718 7.701146 5.218341 5.081489 38 H 4.401324 10.880080 8.836437 7.161362 7.042732 39 H 6.755793 12.872420 10.486160 9.439936 9.309639 40 H 7.151527 11.626076 8.227746 9.036206 8.973990 41 H 4.956443 9.342220 5.957293 6.587408 6.559568 42 H 4.939423 6.225821 2.343432 3.304142 4.062891 43 H 3.918036 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376277 15 C 4.503838 3.317472 2.957682 4.649211 12.061618 16 C 4.475279 3.854999 3.560116 5.577735 12.911363 17 C 5.184797 4.482953 4.553413 6.620050 13.697027 18 C 5.900348 4.717794 5.056474 6.861014 13.665598 19 C 5.866121 4.240665 4.605395 6.137522 12.895293 20 C 5.215634 3.514260 3.595240 5.044300 12.108639 21 C 5.781670 4.612975 3.777322 2.381983 9.932368 22 C 6.754645 5.852604 4.859782 1.339154 8.902269 23 C 8.480514 7.990605 6.830286 2.306854 7.773970 24 C 8.884564 8.037240 7.014763 1.343506 6.862568 25 C 10.305961 9.343189 8.376692 2.437962 5.390933 26 C 11.301932 10.508404 9.462067 3.719419 4.831975 27 C 12.620213 11.729127 10.728543 4.859947 3.508642 28 C 13.029854 11.914607 11.030862 5.061413 2.592649 29 C 12.182516 10.905686 10.120752 4.213867 3.512525 30 C 10.813790 9.585570 8.770740 2.828772 4.834504 31 C 14.433382 13.265032 12.412373 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595175 14.025322 34 H 4.273053 4.199363 3.669169 5.785430 13.146947 35 H 6.747838 5.627425 6.073652 7.770590 14.310368 36 H 6.292397 4.772206 4.192588 2.556567 9.723058 37 H 9.198249 8.888477 7.676605 3.343991 7.714997 38 H 11.147136 10.566962 9.435008 4.079186 5.631209 39 H 13.417771 12.633833 11.585527 5.824473 3.488062 40 H 12.681052 11.251179 10.572440 4.851354 3.494584 41 H 10.218690 8.839057 8.129399 2.461586 5.654824 42 H 4.204201 2.490410 2.050041 4.793423 11.998971 43 H 3.981911 3.228107 2.077921 4.571245 11.838337 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589398 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127858 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400050 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431359 22 C 6.845708 5.532496 3.580596 2.571670 3.621118 23 C 8.841170 7.195533 5.650442 4.743410 5.855084 24 C 9.039275 7.619401 5.695115 4.798117 5.768091 25 C 10.400925 9.043800 7.012345 6.164793 7.039772 26 C 11.509358 10.012574 8.131289 7.303399 8.254854 27 C 12.774098 11.334877 9.365846 8.561147 9.447975 28 C 13.040303 11.776570 9.626637 8.842445 9.595779 29 C 12.078870 10.971216 8.707081 7.933530 8.578063 30 C 10.736694 9.601392 7.367130 6.560579 7.248411 31 C 14.413016 13.184206 10.998362 10.236346 10.948520 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476453 3.726464 3.814478 2.793124 2.177823 35 H 6.067668 6.713543 6.204266 5.459752 3.890423 36 H 5.968349 5.267083 2.909330 2.193814 2.672325 37 H 9.666935 7.913521 6.563195 5.689704 6.816541 38 H 11.481288 9.846277 8.173435 7.352795 8.398446 39 H 13.641703 12.119761 10.246312 9.451098 10.383323 40 H 12.469282 11.511962 9.159491 8.424863 8.945173 41 H 10.031178 9.057577 6.731256 5.943814 6.505302 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764068 2.371307 1.375023 0.000000 20 C 2.401943 2.745117 2.395919 1.364770 0.000000 21 C 3.550762 4.689413 4.990836 4.258807 2.993473 22 C 4.496928 5.669805 6.089219 5.470135 4.288866 23 C 6.443186 7.632934 8.229556 7.774555 6.664528 24 C 6.548687 7.633806 7.999286 7.380095 6.304282 25 C 7.851816 8.847342 9.090754 8.413257 7.412849 26 C 8.979896 10.010924 10.346690 9.736204 8.728451 27 C 10.203097 11.171020 11.414678 10.762284 9.809438 28 C 10.436157 11.302921 11.375510 10.633683 9.759843 29 C 9.488977 10.292184 10.250908 9.440881 8.607174 30 C 8.163726 9.024855 9.053238 8.259842 7.358775 31 C 11.795115 12.613638 12.624013 11.864157 11.041689 32 H 5.005561 5.248925 5.513555 5.407298 5.112089 33 H 4.298771 5.443532 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298820 8.492477 9.167833 8.784352 7.692201 38 H 9.029274 10.128558 10.602672 10.077386 9.028753 39 H 11.088509 12.080342 12.383953 11.772517 10.809196 40 H 9.900608 10.605999 10.423796 9.553116 8.808432 41 H 7.490982 8.284596 8.200102 7.335863 6.471758 42 H 4.057578 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169838 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471810 5.546466 4.968246 3.758878 2.422719 30 C 5.106324 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879505 10.032860 11.374716 33 H 4.664095 5.294522 6.644909 7.241357 8.686909 34 H 3.877924 4.602572 6.254223 6.589409 7.958675 35 H 6.017403 7.071567 9.156891 8.892203 9.919476 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219154 4.854651 2.718948 2.747663 2.166344 39 H 8.166650 6.883728 5.063787 4.656661 3.406818 40 H 6.950092 6.186248 5.913348 4.627141 3.406991 41 H 4.470012 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125398 5.930434 7.121789 43 H 2.774476 3.498906 5.240927 5.406962 6.719449 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514783 13.762916 13.980270 12.975092 11.647433 33 H 9.542532 10.893601 11.451543 10.755935 9.386306 34 H 8.972978 10.252520 10.626291 9.791797 8.445586 35 H 11.171554 12.191684 12.097087 10.955531 9.814590 36 H 6.257558 7.326546 7.312979 6.216653 4.919294 37 H 2.892373 4.226071 5.273720 5.306897 4.315684 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324866 9.473233 9.583814 8.563339 7.278406 43 H 7.728793 8.978046 9.337704 8.526202 7.202051 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870293 4.163016 0.000000 34 H 12.012833 5.207629 3.827118 0.000000 35 H 13.300727 6.174463 7.348741 4.269267 0.000000 36 H 8.629067 6.802466 5.446031 4.514025 5.833236 37 H 6.606351 10.720662 7.257672 7.001213 10.079047 38 H 4.580096 12.516869 9.272436 8.892841 11.458189 39 H 2.671814 14.649753 11.612896 11.070304 13.162549 40 H 2.675402 13.315040 11.383882 10.304214 11.068627 41 H 4.599145 10.896241 8.953755 7.886465 8.948033 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711546 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615607 2.223462 0.000000 39 H 8.329296 4.671249 2.453895 0.000000 40 H 6.537289 6.331610 4.959600 4.303347 0.000000 41 H 4.105423 4.795785 4.299968 4.959029 2.482000 42 H 2.687250 7.101652 8.496528 10.406151 8.900086 43 H 3.322580 6.073738 7.688802 9.800087 9.057587 41 42 43 41 H 0.000000 42 H 6.537937 0.000000 43 H 6.687897 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2351046055 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 945 573. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000391 -0.000000004 -0.000000056 2 9 -0.000000779 -0.000000183 0.000000350 3 9 -0.000000635 0.000000101 -0.000000102 4 8 -0.000000080 0.000000099 -0.000000107 5 1 -0.000000056 0.000000006 0.000000021 6 7 -0.000000554 0.000000443 -0.000000441 7 7 -0.000000744 0.000000406 -0.000000403 8 7 -0.000000400 0.000000361 -0.000000364 9 7 0.000000254 -0.000000074 0.000000091 10 7 0.000001126 -0.000000416 0.000000373 11 6 -0.000000773 0.000000428 -0.000000440 12 6 -0.000000471 0.000000366 -0.000000443 13 6 -0.000000270 0.000000302 -0.000000327 14 6 -0.000000236 0.000000028 -0.000000095 15 6 -0.000000471 0.000000133 0.000000011 16 6 -0.000000521 -0.000000071 0.000000139 17 6 -0.000000741 -0.000000114 0.000000251 18 6 -0.000000885 -0.000000093 0.000000288 19 6 -0.000000802 -0.000000075 0.000000211 20 6 -0.000000594 0.000000080 0.000000074 21 6 -0.000000086 0.000000062 -0.000000035 22 6 0.000000138 -0.000000023 -0.000000057 23 6 0.000000571 -0.000000074 0.000000048 24 6 0.000000485 -0.000000107 0.000000062 25 6 0.000000645 -0.000000187 0.000000114 26 6 0.000000892 -0.000000210 0.000000107 27 6 0.000001034 -0.000000329 0.000000177 28 6 0.000000890 -0.000000295 0.000000243 29 6 0.000000635 -0.000000248 0.000000195 30 6 0.000000517 -0.000000224 0.000000166 31 6 0.000001011 -0.000000354 0.000000350 32 1 -0.000000961 0.000000481 -0.000000455 33 1 -0.000000214 0.000000359 -0.000000432 34 1 -0.000000394 -0.000000044 0.000000106 35 1 -0.000001034 -0.000000179 0.000000393 36 1 -0.000000187 0.000000058 -0.000000035 37 1 0.000000780 -0.000000119 0.000000027 38 1 0.000000998 -0.000000193 0.000000098 39 1 0.000001220 -0.000000315 0.000000216 40 1 0.000000530 -0.000000275 0.000000280 41 1 0.000000304 -0.000000172 0.000000168 42 1 -0.000000399 0.000000323 -0.000000343 43 1 -0.000000133 0.000000342 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001220 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000016 Search for a local minimum. Step number 157 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 9.55D-12 DEPred=-2.46D-12 R=-3.89D+00 Trust test=-3.89D+00 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-4.33436539D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89376 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06308 0.00000 0.00000 0.00003 0.00003 -3.06305 D80 0.07791 0.00000 0.00000 0.00003 0.00003 0.07793 D81 0.09100 0.00000 0.00000 0.00003 0.00003 0.09103 D82 -3.05120 0.00000 0.00000 0.00003 0.00003 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.698426D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184796 5.343186 7.723524 2 9 0 -0.332772 7.422843 1.451162 3 9 0 2.956458 10.172030 4.812076 4 8 0 2.719890 5.928275 5.038333 5 1 0 1.770024 5.751499 5.008541 6 7 0 5.165564 6.084198 1.616189 7 7 0 4.921303 8.146241 2.518979 8 7 0 4.750161 7.190524 3.460050 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100700 9.169686 15.948713 11 6 0 5.167459 7.431750 1.436024 12 6 0 4.895169 5.971175 2.902125 13 6 0 4.418459 7.541079 4.817353 14 6 0 2.919766 7.320820 5.137692 15 6 0 2.017159 8.107177 4.122114 16 6 0 1.204390 7.406620 3.225044 17 6 0 0.443665 8.112380 2.303403 18 6 0 0.410593 9.510702 2.296934 19 6 0 1.250631 10.169614 3.163456 20 6 0 2.056182 9.500037 4.038300 21 6 0 2.568444 7.838158 6.474820 22 6 0 2.205173 7.114602 7.599463 23 6 0 1.744221 5.491290 9.353241 24 6 0 1.633763 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086607 6.428558 12.150752 27 6 0 0.735354 6.902412 13.404887 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734881 9.169363 12.537022 30 6 0 1.085676 8.685213 11.287145 31 6 0 0.194130 8.770668 14.897387 32 1 0 5.361694 7.901448 0.481397 33 1 0 4.795008 5.055296 3.466188 34 1 0 1.195818 6.324226 3.179033 35 1 0 -0.316378 10.018560 1.665162 36 1 0 2.580950 8.914992 6.606243 37 1 0 1.577277 4.609406 9.956269 38 1 0 1.227768 5.360880 12.019503 39 1 0 0.600410 6.214923 14.232789 40 1 0 0.596763 10.233722 12.693949 41 1 0 1.225603 9.366187 10.455140 42 1 0 4.677847 8.588585 4.957668 43 1 0 5.001607 6.923046 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071467 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836198 5.661352 5.639523 4.209121 4.811281 7 N 6.514052 5.410069 3.636308 4.014067 4.675817 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636036 4.766688 4.205559 4.229006 10 N 9.355177 14.604256 11.592049 11.725992 11.613397 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566541 5.616405 5.005367 3.049108 3.775153 13 C 4.273852 5.824038 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045322 2.347293 3.638119 2.787519 2.498044 17 C 6.330694 1.343365 4.104842 4.175088 3.827630 18 C 7.068512 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395692 6.633327 4.445370 4.352562 24 C 2.561587 8.533879 6.094022 4.903810 4.849485 25 C 3.994698 9.757139 7.091415 6.362677 6.285010 26 C 4.688753 10.839025 8.447846 7.314671 7.206709 27 C 6.067120 12.012629 9.458335 8.653702 8.537785 28 C 6.771412 12.215872 9.308773 9.142331 9.041470 29 C 6.317567 11.273265 8.100342 8.406858 8.332548 30 C 5.007654 10.017591 6.901954 7.022750 6.963898 31 C 8.196017 13.523876 10.550250 10.566911 10.458877 32 H 8.311786 5.796245 5.449357 5.624785 6.165826 33 H 5.002099 5.996644 5.601130 2.745878 3.466133 34 H 4.753200 2.555208 4.535667 2.436507 2.001206 35 H 8.051009 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159725 7.701147 5.218341 5.081491 38 H 4.401324 10.880110 8.836433 7.161362 7.042742 39 H 6.755793 12.872447 10.486158 9.439936 9.309647 40 H 7.151526 11.626063 8.227752 9.036206 8.973983 41 H 4.956442 9.342202 5.957299 6.587408 6.559559 42 H 4.939420 6.225820 2.343432 3.304142 4.062891 43 H 3.918031 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536797 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649214 12.061621 16 C 4.475278 3.854998 3.560115 5.577738 12.911368 17 C 5.184796 4.482952 4.553411 6.620055 13.697034 18 C 5.900347 4.717792 5.056472 6.861019 13.665606 19 C 5.866120 4.240663 4.605394 6.137525 12.895299 20 C 5.215634 3.514259 3.595240 5.044302 12.108643 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990603 6.830283 2.306854 7.773969 24 C 8.884562 8.037238 7.014761 1.343506 6.862568 25 C 10.305959 9.343187 8.376690 2.437962 5.390933 26 C 11.301924 10.508396 9.462058 3.719418 4.831976 27 C 12.620207 11.729120 10.728535 4.859946 3.508643 28 C 13.029853 11.914605 11.030860 5.061413 2.592649 29 C 12.182520 10.905691 10.120756 4.213868 3.512525 30 C 10.813794 9.585575 8.770745 2.828773 4.834504 31 C 14.433381 13.265031 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273052 4.199362 3.669168 5.785433 13.146951 35 H 6.747836 5.627422 6.073650 7.770596 14.310379 36 H 6.292397 4.772207 4.192588 2.556567 9.723059 37 H 9.198247 8.888475 7.676603 3.343991 7.714995 38 H 11.147123 10.566948 9.434993 4.079184 5.631210 39 H 13.417761 12.633822 11.585515 5.824472 3.488062 40 H 12.681059 11.251189 10.572449 4.851355 3.494584 41 H 10.218698 8.839068 8.129410 2.461588 5.654825 42 H 4.204201 2.490410 2.050041 4.793421 11.998969 43 H 3.981910 3.228107 2.077921 4.571243 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348235 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262222 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565774 4.436181 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580595 2.571670 3.621120 23 C 8.841168 7.195530 5.650439 4.743410 5.855087 24 C 9.039273 7.619398 5.695112 4.798117 5.768093 25 C 10.400923 9.043797 7.012342 6.164793 7.039775 26 C 11.509351 10.012565 8.131279 7.303398 8.254861 27 C 12.774092 11.334870 9.365837 8.561146 9.447981 28 C 13.040302 11.776568 9.626635 8.842445 9.595782 29 C 12.078874 10.971219 8.707086 7.933531 8.578062 30 C 10.736699 9.601396 7.367136 6.560581 7.248410 31 C 14.413015 13.184204 10.998361 10.236346 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726462 3.814478 2.793124 2.177823 35 H 6.067665 6.713541 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672326 37 H 9.666934 7.913518 6.563192 5.689704 6.816544 38 H 11.481276 9.846262 8.173417 7.352791 8.398454 39 H 13.641694 12.119749 10.246298 9.451096 10.383331 40 H 12.469290 11.511969 9.159501 8.424866 8.945171 41 H 10.031188 9.057586 6.731270 5.943817 6.505297 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089222 5.470137 4.288868 23 C 6.443190 7.632940 8.229563 7.774560 6.664531 24 C 6.548692 7.633812 7.999292 7.380099 6.304284 25 C 7.851821 8.847349 9.090762 8.413262 7.412852 26 C 8.979908 10.010940 10.346707 9.736215 8.728456 27 C 10.203108 11.171036 11.414695 10.762296 9.809444 28 C 10.436162 11.302928 11.375518 10.633689 9.759847 29 C 9.488975 10.292181 10.250906 9.440881 8.607175 30 C 8.163722 9.024851 9.053234 8.259841 7.358775 31 C 11.795119 12.613646 12.624021 11.864163 11.041693 32 H 5.005561 5.248924 5.513554 5.407297 5.112089 33 H 4.298769 5.443530 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898283 2.685516 37 H 7.298825 8.492483 9.167839 8.784357 7.692203 38 H 9.029292 10.128582 10.602695 10.077401 9.028759 39 H 11.088525 12.080364 12.383975 11.772532 10.809203 40 H 9.900600 10.605989 10.423787 9.553112 8.808432 41 H 7.490971 8.284581 8.200088 7.335855 6.471755 42 H 4.057577 5.019979 5.112657 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161621 3.791413 2.479557 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644906 7.241354 8.686906 34 H 3.877925 4.602574 6.254228 6.589413 7.958680 35 H 6.017405 7.071571 9.156899 8.892210 9.919485 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940845 38 H 6.219150 4.854649 2.718949 2.747662 2.166344 39 H 8.166648 6.883727 5.063787 4.656661 3.406818 40 H 6.950095 6.186249 5.913346 4.627141 3.406991 41 H 4.470016 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907150 6.125394 5.930431 7.121786 43 H 2.774476 3.498903 5.240921 5.406958 6.719445 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514777 13.762910 13.980269 12.975096 11.647438 33 H 9.542523 10.893592 11.451541 10.755938 9.386309 34 H 8.972990 10.252531 10.626295 9.791794 8.445582 35 H 11.171575 12.191704 12.097097 10.955529 9.814587 36 H 6.257555 7.326545 7.312980 6.216656 4.919297 37 H 2.892374 4.226071 5.273718 5.306895 4.315681 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324853 9.473222 9.583812 8.563346 7.278413 43 H 7.728777 8.978032 9.337700 8.526208 7.202059 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012838 5.207629 3.827116 0.000000 35 H 13.300738 6.174461 7.348738 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833237 37 H 6.606349 10.720661 7.257669 7.001218 10.079054 38 H 4.580096 12.516858 9.272420 8.892860 11.458217 39 H 2.671814 14.649744 11.612884 11.070320 13.162576 40 H 2.675402 13.315048 11.383889 10.304205 11.068616 41 H 4.599145 10.896250 8.953764 7.886453 8.948017 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711542 5.130924 2.772921 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615602 2.223467 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537294 6.331606 4.959601 4.303347 0.000000 41 H 4.105430 4.795781 4.299968 4.959029 2.482000 42 H 2.687250 7.101649 8.496507 10.406135 8.900099 43 H 3.322580 6.073733 7.688775 9.800067 9.057601 41 42 43 41 H 0.000000 42 H 6.537954 0.000000 43 H 6.687916 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350328945 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000025 0.000015 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1924 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3094 3018. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000026 -0.000000039 2 9 -0.000000765 -0.000000176 0.000000367 3 9 -0.000000574 0.000000137 -0.000000050 4 8 -0.000000082 0.000000090 -0.000000118 5 1 -0.000000085 -0.000000022 0.000000027 6 7 -0.000000649 0.000000434 -0.000000478 7 7 -0.000000645 0.000000387 -0.000000385 8 7 -0.000000518 0.000000346 -0.000000392 9 7 0.000000245 -0.000000044 0.000000017 10 7 0.000001131 -0.000000424 0.000000353 11 6 -0.000000775 0.000000445 -0.000000433 12 6 -0.000000310 0.000000389 -0.000000421 13 6 -0.000000329 0.000000291 -0.000000332 14 6 -0.000000216 0.000000199 -0.000000149 15 6 -0.000000452 -0.000000033 0.000000048 16 6 -0.000000504 -0.000000026 0.000000135 17 6 -0.000000714 -0.000000094 0.000000256 18 6 -0.000000864 -0.000000085 0.000000311 19 6 -0.000000862 -0.000000075 0.000000152 20 6 -0.000000662 0.000000053 0.000000030 21 6 -0.000000089 0.000000053 -0.000000085 22 6 0.000000169 -0.000000012 0.000000029 23 6 0.000000606 -0.000000101 0.000000008 24 6 0.000000499 -0.000000136 0.000000083 25 6 0.000000625 -0.000000172 0.000000130 26 6 0.000000890 -0.000000224 0.000000142 27 6 0.000001004 -0.000000261 0.000000201 28 6 0.000000892 -0.000000312 0.000000249 29 6 0.000000644 -0.000000267 0.000000255 30 6 0.000000507 -0.000000195 0.000000180 31 6 0.000001029 -0.000000378 0.000000285 32 1 -0.000000970 0.000000475 -0.000000455 33 1 -0.000000213 0.000000360 -0.000000421 34 1 -0.000000402 -0.000000040 0.000000127 35 1 -0.000001028 -0.000000191 0.000000416 36 1 -0.000000201 0.000000061 -0.000000036 37 1 0.000000773 -0.000000122 0.000000029 38 1 0.000000984 -0.000000203 0.000000094 39 1 0.000001211 -0.000000312 0.000000195 40 1 0.000000543 -0.000000283 0.000000274 41 1 0.000000318 -0.000000168 0.000000169 42 1 -0.000000390 0.000000318 -0.000000346 43 1 -0.000000122 0.000000342 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001211 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000012 Search for a local minimum. Step number 158 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -4.41D-11 DEPred=-2.70D-12 R= 1.63D+01 Trust test= 1.63D+01 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.60308354D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 -0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00002 -0.00002 -3.06307 D80 0.07793 -0.00000 0.00000 -0.00002 -0.00002 0.07791 D81 0.09103 -0.00000 0.00000 -0.00002 -0.00002 0.09101 D82 -3.05117 -0.00000 0.00000 -0.00002 -0.00002 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.324873D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184803 5.343186 7.723525 2 9 0 -0.332776 7.422833 1.451168 3 9 0 2.956453 10.172031 4.812074 4 8 0 2.719897 5.928275 5.038334 5 1 0 1.770031 5.751497 5.008542 6 7 0 5.165566 6.084202 1.616188 7 7 0 4.921300 8.146245 2.518976 8 7 0 4.750162 7.190528 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100703 9.169687 15.948712 11 6 0 5.167457 7.431754 1.436022 12 6 0 4.895174 5.971179 2.902124 13 6 0 4.418461 7.541084 4.817351 14 6 0 2.919769 7.320821 5.137693 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406615 3.225047 17 6 0 0.443661 8.112373 2.303406 18 6 0 0.410585 9.510695 2.296938 19 6 0 1.250622 10.169609 3.163458 20 6 0 2.056177 9.500035 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744226 5.491289 9.353241 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086584 6.428556 12.150747 27 6 0 0.735330 6.902411 13.404881 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734902 9.169366 12.537026 30 6 0 1.085697 8.685215 11.287149 31 6 0 0.194127 8.770669 14.897385 32 1 0 5.361689 7.901452 0.481393 33 1 0 4.795017 5.055301 3.466189 34 1 0 1.195820 6.324222 3.179037 35 1 0 -0.316389 10.018550 1.665168 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577284 4.609405 9.956270 38 1 0 1.227727 5.360876 12.019494 39 1 0 0.600369 6.214920 14.232779 40 1 0 0.596801 10.233726 12.693957 41 1 0 1.225642 9.366191 10.455148 42 1 0 4.677846 8.588591 4.957665 43 1 0 5.001612 6.923053 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811281 7 N 6.514053 5.410069 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229006 10 N 9.355177 14.604250 11.592048 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616407 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330691 1.343365 4.104842 4.175088 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830368 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395687 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094022 4.903810 4.849484 25 C 3.994698 9.757133 7.091415 6.362677 6.285009 26 C 4.688753 10.839011 8.447847 7.314671 7.206705 27 C 6.067121 12.012616 9.458336 8.653702 8.537781 28 C 6.771413 12.215866 9.308773 9.142331 9.041469 29 C 6.317567 11.273268 8.100340 8.406858 8.332550 30 C 5.007655 10.017594 6.901952 7.022750 6.963901 31 C 8.196018 13.523870 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165825 33 H 5.002101 5.996647 5.601130 2.745878 3.466134 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159720 7.701147 5.218341 5.081489 38 H 4.401324 10.880089 8.836436 7.161362 7.042735 39 H 6.755793 12.872428 10.486159 9.439936 9.309641 40 H 7.151526 11.626072 8.227748 9.036206 8.973987 41 H 4.956443 9.342214 5.957296 6.587408 6.559565 42 H 4.939423 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577736 12.911365 17 C 5.184797 4.482953 4.553412 6.620052 13.697029 18 C 5.900349 4.717793 5.056474 6.861015 13.665600 19 C 5.866121 4.240664 4.605395 6.137523 12.895295 20 C 5.215634 3.514260 3.595240 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305961 9.343189 8.376691 2.437962 5.390933 26 C 11.301929 10.508402 9.462064 3.719419 4.831975 27 C 12.620211 11.729125 10.728541 4.859947 3.508643 28 C 13.029854 11.914607 11.030861 5.061413 2.592649 29 C 12.182517 10.905688 10.120753 4.213867 3.512525 30 C 10.813791 9.585572 8.770741 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785431 13.146948 35 H 6.747838 5.627424 6.073652 7.770592 14.310371 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198248 8.888476 7.676604 3.343991 7.714997 38 H 11.147132 10.566958 9.435003 4.079186 5.631210 39 H 13.417768 12.633829 11.585523 5.824472 3.488062 40 H 12.681054 11.251183 10.572443 4.851354 3.494584 41 H 10.218692 8.839060 8.129402 2.461586 5.654824 42 H 4.204201 2.490411 2.050041 4.793422 11.998971 43 H 3.981911 3.228107 2.077921 4.571244 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589398 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127858 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195532 5.650442 4.743410 5.855085 24 C 9.039274 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043799 7.012344 6.164793 7.039773 26 C 11.509356 10.012571 8.131286 7.303399 8.254856 27 C 12.774096 11.334875 9.365843 8.561147 9.447977 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971217 8.707083 7.933530 8.578063 30 C 10.736696 9.601393 7.367132 6.560580 7.248411 31 C 14.413016 13.184206 10.998362 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067667 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666935 7.913520 6.563194 5.689704 6.816542 38 H 11.481284 9.846272 8.173429 7.352794 8.398449 39 H 13.641700 12.119757 10.246308 9.451097 10.383325 40 H 12.469285 11.511964 9.159494 8.424864 8.945173 41 H 10.031181 9.057580 6.731261 5.943815 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993473 22 C 4.496929 5.669806 6.089220 5.470136 4.288867 23 C 6.443187 7.632936 8.229558 7.774557 6.664529 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851817 8.847344 9.090757 8.413259 7.412850 26 C 8.979900 10.010929 10.346695 9.736208 8.728453 27 C 10.203100 11.171025 11.414683 10.762288 9.809440 28 C 10.436158 11.302923 11.375513 10.633685 9.759844 29 C 9.488976 10.292183 10.250907 9.440881 8.607174 30 C 8.163725 9.024854 9.053236 8.259841 7.358775 31 C 11.795116 12.613641 12.624016 11.864159 11.041691 32 H 5.005561 5.248925 5.513555 5.407298 5.112090 33 H 4.298771 5.443533 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298822 8.492479 9.167835 8.784353 7.692202 38 H 9.029279 10.128566 10.602679 10.077390 9.028755 39 H 11.088514 12.080349 12.383960 11.772522 10.809198 40 H 9.900605 10.605995 10.423793 9.553115 8.808432 41 H 7.490979 8.284591 8.200098 7.335861 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644908 7.241356 8.686908 34 H 3.877924 4.602573 6.254224 6.589410 7.958677 35 H 6.017403 7.071568 9.156894 8.892205 9.919479 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219153 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121789 43 H 2.774476 3.498905 5.240925 5.406961 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762914 13.980270 12.975093 11.647435 33 H 9.542529 10.893598 11.451542 10.755936 9.386307 34 H 8.972982 10.252523 10.626292 9.791795 8.445585 35 H 11.171561 12.191690 12.097089 10.955530 9.814589 36 H 6.257557 7.326546 7.312980 6.216654 4.919295 37 H 2.892374 4.226071 5.273719 5.306897 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324862 9.473230 9.583814 8.563341 7.278409 43 H 7.728788 8.978041 9.337703 8.526204 7.202054 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012834 5.207629 3.827118 0.000000 35 H 13.300730 6.174463 7.348741 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257671 7.001214 10.079049 38 H 4.580096 12.516866 9.272430 8.892847 11.458198 39 H 2.671814 14.649750 11.612892 11.070309 13.162557 40 H 2.675402 13.315043 11.383884 10.304211 11.068623 41 H 4.599145 10.896244 8.953758 7.886461 8.948027 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615606 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537291 6.331609 4.959600 4.303347 0.000000 41 H 4.105425 4.795784 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496522 10.406146 8.900090 43 H 3.322580 6.073736 7.688794 9.800081 9.057591 41 42 43 41 H 0.000000 42 H 6.537943 0.000000 43 H 6.687903 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350612743 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000017 -0.000010 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2311. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 972 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1788. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2849 2603. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000388 -0.000000005 -0.000000049 2 9 -0.000000770 -0.000000178 0.000000357 3 9 -0.000000602 0.000000127 -0.000000071 4 8 -0.000000088 0.000000105 -0.000000103 5 1 -0.000000051 0.000000002 0.000000020 6 7 -0.000000552 0.000000436 -0.000000453 7 7 -0.000000743 0.000000392 -0.000000388 8 7 -0.000000404 0.000000364 -0.000000375 9 7 0.000000261 -0.000000078 0.000000063 10 7 0.000001131 -0.000000423 0.000000355 11 6 -0.000000774 0.000000437 -0.000000442 12 6 -0.000000472 0.000000378 -0.000000424 13 6 -0.000000269 0.000000289 -0.000000325 14 6 -0.000000233 0.000000051 -0.000000098 15 6 -0.000000472 0.000000078 0.000000018 16 6 -0.000000527 -0.000000046 0.000000124 17 6 -0.000000730 -0.000000121 0.000000265 18 6 -0.000000901 -0.000000137 0.000000273 19 6 -0.000000812 -0.000000007 0.000000198 20 6 -0.000000610 0.000000036 0.000000060 21 6 -0.000000093 0.000000056 -0.000000025 22 6 0.000000139 -0.000000008 -0.000000044 23 6 0.000000577 -0.000000087 0.000000032 24 6 0.000000489 -0.000000093 0.000000037 25 6 0.000000643 -0.000000183 0.000000120 26 6 0.000000888 -0.000000215 0.000000133 27 6 0.000001028 -0.000000295 0.000000191 28 6 0.000000893 -0.000000305 0.000000236 29 6 0.000000628 -0.000000262 0.000000222 30 6 0.000000511 -0.000000205 0.000000174 31 6 0.000001015 -0.000000359 0.000000334 32 1 -0.000000961 0.000000482 -0.000000460 33 1 -0.000000214 0.000000360 -0.000000433 34 1 -0.000000394 -0.000000036 0.000000110 35 1 -0.000001036 -0.000000176 0.000000394 36 1 -0.000000188 0.000000048 -0.000000036 37 1 0.000000779 -0.000000124 0.000000031 38 1 0.000000995 -0.000000198 0.000000094 39 1 0.000001218 -0.000000309 0.000000205 40 1 0.000000536 -0.000000285 0.000000277 41 1 0.000000308 -0.000000174 0.000000168 42 1 -0.000000399 0.000000320 -0.000000344 43 1 -0.000000134 0.000000349 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001218 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000010 Search for a local minimum. Step number 159 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -1.68D-11 DEPred=-1.32D-12 R= 1.27D+01 Trust test= 1.27D+01 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.01466716D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00002 0.00002 -3.06305 D80 0.07791 0.00000 0.00000 0.00002 0.00002 0.07793 D81 0.09101 0.00000 0.00000 0.00002 0.00002 0.09103 D82 -3.05119 0.00000 0.00000 0.00002 0.00002 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.179088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184797 5.343186 7.723524 2 9 0 -0.332773 7.422843 1.451163 3 9 0 2.956458 10.172030 4.812076 4 8 0 2.719891 5.928275 5.038333 5 1 0 1.770024 5.751499 5.008541 6 7 0 5.165564 6.084198 1.616189 7 7 0 4.921302 8.146241 2.518979 8 7 0 4.750161 7.190524 3.460050 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100701 9.169686 15.948713 11 6 0 5.167459 7.431750 1.436024 12 6 0 4.895169 5.971175 2.902125 13 6 0 4.418460 7.541080 4.817353 14 6 0 2.919766 7.320820 5.137692 15 6 0 2.017159 8.107177 4.122114 16 6 0 1.204390 7.406619 3.225044 17 6 0 0.443665 8.112380 2.303403 18 6 0 0.410592 9.510702 2.296935 19 6 0 1.250630 10.169614 3.163457 20 6 0 2.056182 9.500037 4.038300 21 6 0 2.568444 7.838158 6.474820 22 6 0 2.205173 7.114602 7.599463 23 6 0 1.744222 5.491290 9.353241 24 6 0 1.633763 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086606 6.428558 12.150752 27 6 0 0.735353 6.902412 13.404886 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734882 9.169364 12.537022 30 6 0 1.085676 8.685213 11.287145 31 6 0 0.194129 8.770668 14.897387 32 1 0 5.361694 7.901448 0.481396 33 1 0 4.795009 5.055296 3.466188 34 1 0 1.195818 6.324226 3.179034 35 1 0 -0.316379 10.018560 1.665163 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577278 4.609406 9.956269 38 1 0 1.227766 5.360880 12.019503 39 1 0 0.600408 6.214923 14.232789 40 1 0 0.596764 10.233722 12.693950 41 1 0 1.225605 9.366188 10.455140 42 1 0 4.677847 8.588586 4.957668 43 1 0 5.001608 6.923046 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071467 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836198 5.661352 5.639523 4.209120 4.811281 7 N 6.514052 5.410069 3.636308 4.014067 4.675817 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636036 4.766688 4.205559 4.229006 10 N 9.355177 14.604256 11.592049 11.725992 11.613397 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566541 5.616405 5.005368 3.049108 3.775153 13 C 4.273853 5.824038 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045322 2.347293 3.638119 2.787519 2.498044 17 C 6.330694 1.343365 4.104842 4.175088 3.827630 18 C 7.068512 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395692 6.633327 4.445370 4.352562 24 C 2.561587 8.533878 6.094021 4.903810 4.849485 25 C 3.994698 9.757138 7.091415 6.362677 6.285010 26 C 4.688753 10.839024 8.447846 7.314671 7.206709 27 C 6.067120 12.012628 9.458335 8.653702 8.537785 28 C 6.771412 12.215871 9.308773 9.142331 9.041470 29 C 6.317567 11.273265 8.100342 8.406858 8.332548 30 C 5.007654 10.017590 6.901954 7.022750 6.963898 31 C 8.196017 13.523875 10.550250 10.566911 10.458877 32 H 8.311786 5.796245 5.449357 5.624785 6.165826 33 H 5.002099 5.996645 5.601130 2.745878 3.466134 34 H 4.753200 2.555207 4.535667 2.436507 2.001206 35 H 8.051008 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159725 7.701147 5.218341 5.081491 38 H 4.401324 10.880109 8.836433 7.161362 7.042742 39 H 6.755793 12.872446 10.486158 9.439936 9.309647 40 H 7.151526 11.626063 8.227751 9.036206 8.973983 41 H 4.956442 9.342202 5.957299 6.587408 6.559559 42 H 4.939421 6.225821 2.343432 3.304142 4.062891 43 H 3.918031 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061621 16 C 4.475278 3.854998 3.560115 5.577738 12.911368 17 C 5.184796 4.482952 4.553411 6.620054 13.697033 18 C 5.900347 4.717792 5.056473 6.861018 13.665605 19 C 5.866120 4.240663 4.605394 6.137525 12.895299 20 C 5.215634 3.514259 3.595240 5.044302 12.108642 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990603 6.830283 2.306854 7.773969 24 C 8.884562 8.037238 7.014761 1.343506 6.862568 25 C 10.305960 9.343187 8.376690 2.437962 5.390933 26 C 11.301925 10.508396 9.462058 3.719418 4.831976 27 C 12.620207 11.729120 10.728535 4.859947 3.508643 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182520 10.905691 10.120756 4.213868 3.512525 30 C 10.813794 9.585575 8.770745 2.828773 4.834504 31 C 14.433381 13.265031 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273052 4.199362 3.669168 5.785433 13.146951 35 H 6.747836 5.627423 6.073650 7.770596 14.310378 36 H 6.292397 4.772207 4.192588 2.556567 9.723059 37 H 9.198247 8.888475 7.676603 3.343991 7.714995 38 H 11.147124 10.566948 9.434993 4.079184 5.631210 39 H 13.417761 12.633822 11.585515 5.824472 3.488062 40 H 12.681059 11.251188 10.572449 4.851355 3.494584 41 H 10.218698 8.839068 8.129410 2.461588 5.654825 42 H 4.204201 2.490410 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348235 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580595 2.571670 3.621120 23 C 8.841169 7.195530 5.650439 4.743410 5.855087 24 C 9.039273 7.619398 5.695112 4.798117 5.768093 25 C 10.400923 9.043797 7.012342 6.164793 7.039775 26 C 11.509351 10.012565 8.131279 7.303398 8.254860 27 C 12.774092 11.334870 9.365837 8.561146 9.447981 28 C 13.040302 11.776568 9.626635 8.842445 9.595782 29 C 12.078874 10.971219 8.707086 7.933531 8.578062 30 C 10.736699 9.601396 7.367136 6.560581 7.248410 31 C 14.413015 13.184205 10.998361 10.236347 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067665 6.713541 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672326 37 H 9.666934 7.913518 6.563192 5.689704 6.816543 38 H 11.481276 9.846262 8.173418 7.352791 8.398454 39 H 13.641694 12.119750 10.246299 9.451096 10.383330 40 H 12.469290 11.511969 9.159501 8.424866 8.945171 41 H 10.031188 9.057586 6.731270 5.943817 6.505297 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089222 5.470137 4.288867 23 C 6.443190 7.632940 8.229562 7.774559 6.664531 24 C 6.548692 7.633812 7.999291 7.380099 6.304284 25 C 7.851820 8.847349 9.090761 8.413262 7.412852 26 C 8.979908 10.010940 10.346706 9.736215 8.728456 27 C 10.203108 11.171036 11.414694 10.762295 9.809444 28 C 10.436161 11.302927 11.375518 10.633689 9.759846 29 C 9.488975 10.292181 10.250906 9.440881 8.607175 30 C 8.163722 9.024851 9.053234 8.259840 7.358775 31 C 11.795119 12.613645 12.624021 11.864163 11.041693 32 H 5.005561 5.248924 5.513554 5.407297 5.112089 33 H 4.298769 5.443531 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298825 8.492483 9.167839 8.784356 7.692203 38 H 9.029291 10.128581 10.602694 10.077400 9.028759 39 H 11.088525 12.080363 12.383974 11.772531 10.809203 40 H 9.900600 10.605989 10.423787 9.553112 8.808432 41 H 7.490971 8.284581 8.200089 7.335855 6.471755 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161621 3.791413 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644906 7.241355 8.686906 34 H 3.877925 4.602574 6.254228 6.589413 7.958680 35 H 6.017404 7.071571 9.156898 8.892210 9.919485 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940845 38 H 6.219150 4.854649 2.718949 2.747662 2.166344 39 H 8.166648 6.883727 5.063788 4.656661 3.406818 40 H 6.950095 6.186249 5.913346 4.627141 3.406991 41 H 4.470016 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125395 5.930431 7.121786 43 H 2.774476 3.498904 5.240921 5.406958 6.719445 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514777 13.762910 13.980269 12.975096 11.647438 33 H 9.542523 10.893593 11.451541 10.755938 9.386309 34 H 8.972990 10.252531 10.626295 9.791794 8.445582 35 H 11.171574 12.191703 12.097096 10.955529 9.814586 36 H 6.257556 7.326545 7.312980 6.216656 4.919297 37 H 2.892374 4.226071 5.273718 5.306895 4.315682 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324854 9.473222 9.583812 8.563346 7.278413 43 H 7.728777 8.978032 9.337701 8.526208 7.202059 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012837 5.207629 3.827116 0.000000 35 H 13.300737 6.174461 7.348739 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833237 37 H 6.606349 10.720661 7.257669 7.001217 10.079054 38 H 4.580096 12.516858 9.272421 8.892859 11.458216 39 H 2.671814 14.649744 11.612885 11.070319 13.162575 40 H 2.675402 13.315048 11.383889 10.304206 11.068616 41 H 4.599145 10.896250 8.953764 7.886453 8.948017 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711542 5.130924 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615603 2.223466 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537294 6.331606 4.959601 4.303347 0.000000 41 H 4.105429 4.795782 4.299968 4.959029 2.482000 42 H 2.687250 7.101649 8.496508 10.406135 8.900099 43 H 3.322580 6.073733 7.688776 9.800068 9.057601 41 42 43 41 H 0.000000 42 H 6.537954 0.000000 43 H 6.687915 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350367465 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000016 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 2629 2496. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1717 221. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000355 -0.000000019 -0.000000042 2 9 -0.000000771 -0.000000181 0.000000359 3 9 -0.000000582 0.000000133 -0.000000059 4 8 -0.000000081 0.000000091 -0.000000118 5 1 -0.000000083 -0.000000020 0.000000026 6 7 -0.000000636 0.000000432 -0.000000474 7 7 -0.000000658 0.000000388 -0.000000385 8 7 -0.000000499 0.000000348 -0.000000393 9 7 0.000000245 -0.000000057 0.000000024 10 7 0.000001130 -0.000000422 0.000000356 11 6 -0.000000775 0.000000446 -0.000000433 12 6 -0.000000332 0.000000387 -0.000000420 13 6 -0.000000323 0.000000294 -0.000000331 14 6 -0.000000220 0.000000179 -0.000000131 15 6 -0.000000449 -0.000000009 0.000000045 16 6 -0.000000501 -0.000000033 0.000000143 17 6 -0.000000722 -0.000000094 0.000000253 18 6 -0.000000867 -0.000000089 0.000000304 19 6 -0.000000852 -0.000000060 0.000000162 20 6 -0.000000655 0.000000046 0.000000037 21 6 -0.000000090 0.000000052 -0.000000079 22 6 0.000000165 -0.000000008 0.000000015 23 6 0.000000601 -0.000000098 0.000000013 24 6 0.000000500 -0.000000125 0.000000082 25 6 0.000000626 -0.000000175 0.000000129 26 6 0.000000891 -0.000000222 0.000000134 27 6 0.000001008 -0.000000273 0.000000197 28 6 0.000000891 -0.000000306 0.000000248 29 6 0.000000644 -0.000000264 0.000000245 30 6 0.000000509 -0.000000200 0.000000176 31 6 0.000001026 -0.000000374 0.000000296 32 1 -0.000000969 0.000000476 -0.000000456 33 1 -0.000000213 0.000000360 -0.000000424 34 1 -0.000000401 -0.000000043 0.000000123 35 1 -0.000001029 -0.000000188 0.000000413 36 1 -0.000000198 0.000000056 -0.000000036 37 1 0.000000774 -0.000000122 0.000000029 38 1 0.000000986 -0.000000202 0.000000094 39 1 0.000001212 -0.000000314 0.000000199 40 1 0.000000541 -0.000000281 0.000000275 41 1 0.000000317 -0.000000169 0.000000170 42 1 -0.000000391 0.000000318 -0.000000346 43 1 -0.000000124 0.000000343 -0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001212 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000008 Search for a local minimum. Step number 160 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 4.82D-11 DEPred=-1.18D-12 R=-4.09D+01 Trust test=-4.09D+01 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.39400733D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10805 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00001 -0.00001 -3.06307 D80 0.07793 -0.00000 0.00000 -0.00001 -0.00001 0.07792 D81 0.09103 -0.00000 0.00000 -0.00002 -0.00002 0.09101 D82 -3.05117 -0.00000 0.00000 -0.00001 -0.00001 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.310314D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184801 5.343186 7.723525 2 9 0 -0.332775 7.422835 1.451167 3 9 0 2.956454 10.172031 4.812075 4 8 0 2.719895 5.928275 5.038333 5 1 0 1.770029 5.751497 5.008542 6 7 0 5.165565 6.084201 1.616188 7 7 0 4.921301 8.146244 2.518977 8 7 0 4.750162 7.190527 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100703 9.169687 15.948712 11 6 0 5.167457 7.431753 1.436022 12 6 0 4.895173 5.971178 2.902124 13 6 0 4.418461 7.541083 4.817352 14 6 0 2.919768 7.320821 5.137692 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406616 3.225046 17 6 0 0.443662 8.112374 2.303406 18 6 0 0.410586 9.510696 2.296937 19 6 0 1.250624 10.169610 3.163458 20 6 0 2.056178 9.500036 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744225 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086589 6.428557 12.150748 27 6 0 0.735335 6.902411 13.404882 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734898 9.169365 12.537025 30 6 0 1.085693 8.685215 11.287148 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361690 7.901451 0.481394 33 1 0 4.795015 5.055299 3.466189 34 1 0 1.195820 6.324223 3.179036 35 1 0 -0.316387 10.018553 1.665167 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577283 4.609405 9.956270 38 1 0 1.227736 5.360877 12.019496 39 1 0 0.600378 6.214920 14.232781 40 1 0 0.596793 10.233726 12.693955 41 1 0 1.225633 9.366190 10.455147 42 1 0 4.677846 8.588590 4.957666 43 1 0 5.001611 6.923051 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661353 5.639523 4.209120 4.811281 7 N 6.514053 5.410069 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229006 10 N 9.355177 14.604251 11.592048 11.725992 11.613396 11 C 7.265744 5.500260 4.878052 4.607347 5.208519 12 C 5.566542 5.616407 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330692 1.343365 4.104842 4.175088 3.827630 18 C 7.068510 2.372146 3.639330 5.067731 4.830369 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395688 6.633327 4.445370 4.352561 24 C 2.561587 8.533875 6.094022 4.903810 4.849484 25 C 3.994698 9.757134 7.091415 6.362677 6.285009 26 C 4.688753 10.839014 8.447847 7.314671 7.206706 27 C 6.067121 12.012618 9.458336 8.653702 8.537782 28 C 6.771413 12.215867 9.308773 9.142331 9.041470 29 C 6.317567 11.273267 8.100340 8.406858 8.332549 30 C 5.007655 10.017593 6.901952 7.022750 6.963900 31 C 8.196017 13.523871 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165825 33 H 5.002100 5.996647 5.601130 2.745878 3.466134 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051006 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159721 7.701147 5.218341 5.081489 38 H 4.401324 10.880094 8.836435 7.161362 7.042736 39 H 6.755793 12.872432 10.486159 9.439936 9.309642 40 H 7.151526 11.626070 8.227749 9.036206 8.973986 41 H 4.956442 9.342212 5.957296 6.587408 6.559563 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918033 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684516 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854998 3.560116 5.577736 12.911365 17 C 5.184797 4.482953 4.553412 6.620052 13.697030 18 C 5.900348 4.717793 5.056474 6.861016 13.665601 19 C 5.866121 4.240664 4.605395 6.137523 12.895296 20 C 5.215634 3.514260 3.595240 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301928 10.508401 9.462063 3.719419 4.831975 27 C 12.620210 11.729124 10.728539 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182518 10.905689 10.120754 4.213867 3.512525 30 C 10.813792 9.585573 8.770742 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785432 13.146949 35 H 6.747838 5.627424 6.073651 7.770593 14.310372 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147130 10.566956 9.435001 4.079185 5.631210 39 H 13.417766 12.633828 11.585521 5.824472 3.488062 40 H 12.681055 11.251184 10.572444 4.851354 3.494584 41 H 10.218694 8.839062 8.129404 2.461587 5.654825 42 H 4.204201 2.490411 2.050041 4.793422 11.998971 43 H 3.981910 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589397 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195532 5.650441 4.743410 5.855086 24 C 9.039274 7.619399 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509355 10.012570 8.131285 7.303399 8.254857 27 C 12.774095 11.334874 9.365842 8.561147 9.447978 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971217 8.707084 7.933530 8.578063 30 C 10.736697 9.601394 7.367133 6.560580 7.248411 31 C 14.413015 13.184205 10.998362 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067667 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689704 6.816542 38 H 11.481282 9.846270 8.173427 7.352793 8.398450 39 H 13.641699 12.119755 10.246306 9.451097 10.383327 40 H 12.469286 11.511965 9.159496 8.424864 8.945172 41 H 10.031183 9.057581 6.731263 5.943816 6.505299 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993474 22 C 4.496929 5.669807 6.089220 5.470136 4.288867 23 C 6.443188 7.632937 8.229559 7.774557 6.664530 24 C 6.548689 7.633809 7.999288 7.380097 6.304283 25 C 7.851818 8.847345 9.090758 8.413259 7.412850 26 C 8.979901 10.010931 10.346698 9.736209 8.728453 27 C 10.203102 11.171027 11.414686 10.762289 9.809441 28 C 10.436159 11.302924 11.375514 10.633685 9.759845 29 C 9.488976 10.292182 10.250907 9.440881 8.607175 30 C 8.163724 9.024853 9.053236 8.259841 7.358775 31 C 11.795117 12.613641 12.624017 11.864159 11.041691 32 H 5.005561 5.248925 5.513555 5.407298 5.112090 33 H 4.298771 5.443532 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861631 3.898282 2.685515 37 H 7.298822 8.492480 9.167835 8.784354 7.692202 38 H 9.029282 10.128569 10.602682 10.077392 9.028756 39 H 11.088517 12.080352 12.383963 11.772524 10.809199 40 H 9.900604 10.605994 10.423792 9.553114 8.808432 41 H 7.490977 8.284589 8.200095 7.335859 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644907 7.241356 8.686907 34 H 3.877925 4.602573 6.254225 6.589411 7.958677 35 H 6.017404 7.071569 9.156895 8.892206 9.919480 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766175 4.061771 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240924 5.406960 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762913 13.980270 12.975094 11.647436 33 H 9.542528 10.893596 11.451542 10.755937 9.386307 34 H 8.972983 10.252525 10.626293 9.791795 8.445584 35 H 11.171563 12.191693 12.097091 10.955530 9.814588 36 H 6.257557 7.326546 7.312980 6.216655 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324861 9.473228 9.583813 8.563342 7.278410 43 H 7.728785 8.978039 9.337703 8.526205 7.202055 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012835 5.207629 3.827118 0.000000 35 H 13.300731 6.174463 7.348741 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001215 10.079050 38 H 4.580096 12.516864 9.272428 8.892850 11.458202 39 H 2.671814 14.649749 11.612890 11.070311 13.162561 40 H 2.675402 13.315044 11.383885 10.304210 11.068621 41 H 4.599145 10.896246 8.953759 7.886459 8.948025 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223464 0.000000 39 H 8.329294 4.671250 2.453895 0.000000 40 H 6.537292 6.331608 4.959600 4.303347 0.000000 41 H 4.105426 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496519 10.406144 8.900092 43 H 3.322580 6.073736 7.688790 9.800078 9.057593 41 42 43 41 H 0.000000 42 H 6.537945 0.000000 43 H 6.687906 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350523277 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000013 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2155 1855. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2512 1716. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000423 -0.000000034 -0.000000189 2 9 -0.000000736 -0.000000128 0.000000410 3 9 -0.000000599 0.000000108 -0.000000090 4 8 -0.000000025 0.000000134 -0.000000114 5 1 -0.000000122 -0.000000026 0.000000033 6 7 -0.000000567 0.000000450 -0.000000464 7 7 -0.000000738 0.000000370 -0.000000400 8 7 -0.000000407 0.000000384 -0.000000392 9 7 0.000000262 0.000000178 0.000000033 10 7 0.000001116 -0.000000403 0.000000408 11 6 -0.000000769 0.000000451 -0.000000431 12 6 -0.000000449 0.000000386 -0.000000428 13 6 -0.000000325 0.000000284 -0.000000356 14 6 -0.000000168 0.000000129 -0.000000243 15 6 -0.000000570 0.000000171 -0.000000073 16 6 -0.000000520 -0.000000044 0.000000149 17 6 -0.000000670 0.000000072 0.000000274 18 6 -0.000000707 0.000000233 0.000000505 19 6 -0.000000914 -0.000000940 0.000000080 20 6 -0.000000798 0.000000340 -0.000000093 21 6 -0.000000027 0.000000093 -0.000000193 22 6 0.000000118 -0.000000124 -0.000000005 23 6 0.000000560 -0.000000174 0.000000122 24 6 0.000000468 -0.000000213 0.000000162 25 6 0.000000632 -0.000000144 0.000000138 26 6 0.000000868 -0.000000247 0.000000229 27 6 0.000001003 -0.000000156 0.000000240 28 6 0.000000868 -0.000000273 0.000000326 29 6 0.000000603 -0.000000329 0.000000348 30 6 0.000000498 -0.000000134 0.000000202 31 6 0.000001084 -0.000000451 0.000000091 32 1 -0.000000963 0.000000471 -0.000000443 33 1 -0.000000215 0.000000343 -0.000000421 34 1 -0.000000394 -0.000000032 0.000000114 35 1 -0.000000961 -0.000000270 0.000000468 36 1 -0.000000194 0.000000122 -0.000000008 37 1 0.000000756 -0.000000217 0.000000095 38 1 0.000001019 -0.000000253 0.000000076 39 1 0.000001236 -0.000000318 0.000000188 40 1 0.000000529 -0.000000292 0.000000253 41 1 0.000000305 -0.000000154 0.000000117 42 1 -0.000000399 0.000000320 -0.000000332 43 1 -0.000000108 0.000000320 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001236 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000612 RMS 0.000000077 Search for a local minimum. Step number 161 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 Trust test= 0.00D+00 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.15913089D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05024 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 -0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15321 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10037 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00001 -0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00001 -0.00001 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08221 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10561 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00005 0.00005 -3.06302 D80 0.07792 0.00000 0.00000 0.00005 0.00005 0.07797 D81 0.09101 0.00000 0.00000 0.00005 0.00005 0.09107 D82 -3.05119 0.00000 0.00000 0.00005 0.00005 -3.05113 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00068 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.038306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184788 5.343185 7.723523 2 9 0 -0.332770 7.422863 1.451157 3 9 0 2.956470 10.172030 4.812077 4 8 0 2.719880 5.928275 5.038330 5 1 0 1.770012 5.751504 5.008540 6 7 0 5.165560 6.084188 1.616191 7 7 0 4.921306 8.146231 2.518981 8 7 0 4.750159 7.190515 3.460051 9 7 0 1.883254 7.714275 8.752761 10 7 0 -0.100701 9.169685 15.948714 11 6 0 5.167461 7.431740 1.436026 12 6 0 4.895163 5.971165 2.902126 13 6 0 4.418458 7.541071 4.817354 14 6 0 2.919763 7.320819 5.137692 15 6 0 2.017161 8.107182 4.122113 16 6 0 1.204389 7.406630 3.225041 17 6 0 0.443670 8.112395 2.303399 18 6 0 0.410605 9.510717 2.296932 19 6 0 1.250645 10.169622 3.163456 20 6 0 2.056192 9.500042 4.038300 21 6 0 2.568442 7.838157 6.474820 22 6 0 2.205168 7.114601 7.599463 23 6 0 1.744215 5.491289 9.353240 24 6 0 1.633761 6.831452 9.734283 25 6 0 1.264324 7.310650 11.076050 26 6 0 1.086647 6.428561 12.150763 27 6 0 0.735394 6.902415 13.404897 28 6 0 0.556610 8.278246 13.604549 29 6 0 0.734841 9.169359 12.537013 30 6 0 1.085636 8.685209 11.287136 31 6 0 0.194129 8.770667 14.897388 32 1 0 5.361699 7.901439 0.481399 33 1 0 4.794998 5.055286 3.466188 34 1 0 1.195812 6.324237 3.179030 35 1 0 -0.316362 10.018580 1.665160 36 1 0 2.580952 8.914991 6.606244 37 1 0 1.577266 4.609405 9.956268 38 1 0 1.227844 5.360887 12.019521 39 1 0 0.600483 6.214929 14.232808 40 1 0 0.596691 10.233715 12.693933 41 1 0 1.225532 9.366180 10.455124 42 1 0 4.677851 8.588575 4.957671 43 1 0 5.001601 6.923033 5.505286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071473 0.000000 3 F 5.691200 5.447275 0.000000 4 O 2.799806 4.941687 4.256362 0.000000 5 H 2.776669 4.457590 4.581193 0.966635 0.000000 6 N 6.836197 5.661353 5.639523 4.209121 4.811285 7 N 6.514050 5.410067 3.636307 4.014066 4.675818 8 N 5.307631 5.470449 3.732925 2.864655 3.653744 9 N 2.602368 7.636039 4.766690 4.205560 4.229004 10 N 9.355177 14.604259 11.592052 11.725992 11.613394 11 C 7.265742 5.500259 4.878052 4.607347 5.208523 12 C 5.566540 5.616406 5.005368 3.049109 3.775156 13 C 4.273850 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542899 3.622771 2.371065 2.465948 2.529042 16 C 5.045327 2.347293 3.638119 2.787518 2.498047 17 C 6.330699 1.343365 4.104842 4.175087 3.827633 18 C 7.068517 2.372146 3.639330 5.067731 4.830371 19 C 6.705321 3.603311 2.372298 4.864445 4.815999 20 C 5.556695 4.088413 1.364112 3.768031 3.882628 21 C 2.816263 5.816071 2.891754 2.394595 2.672375 22 C 1.775872 6.658665 4.204978 2.869094 2.959776 23 C 1.694703 8.395699 6.633330 4.445372 4.352562 24 C 2.561587 8.533884 6.094024 4.903811 4.849484 25 C 3.994698 9.757144 7.091418 6.362678 6.285008 26 C 4.688754 10.839047 8.447846 7.314673 7.206715 27 C 6.067121 12.012649 9.458336 8.653703 8.537789 28 C 6.771412 12.215876 9.308776 9.142331 9.041468 29 C 6.317567 11.273253 8.100347 8.406858 8.332540 30 C 5.007654 10.017578 6.901959 7.022750 6.963889 31 C 8.196017 13.523879 10.550253 10.566912 10.458874 32 H 8.311785 5.796244 5.449356 5.624784 6.165828 33 H 5.002097 5.996647 5.601131 2.745879 3.466137 34 H 4.753204 2.555208 4.535667 2.436507 2.001209 35 H 8.051014 2.604575 4.542914 6.109634 5.808535 36 H 3.763384 6.106647 2.222655 3.376111 3.635647 37 H 2.427482 9.159732 7.701150 5.218343 5.081491 38 H 4.401325 10.880146 8.836430 7.161364 7.042754 39 H 6.755794 12.872477 10.486157 9.439939 9.309655 40 H 7.151525 11.626039 8.227759 9.036205 8.973971 41 H 4.956441 9.342173 5.957308 6.587406 6.559544 42 H 4.939418 6.225821 2.343433 3.304141 4.062891 43 H 3.918026 6.718728 3.901164 2.532557 3.473097 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948118 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331875 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781254 11.376278 15 C 4.503839 3.317471 2.957682 4.649216 12.061623 16 C 4.475279 3.854997 3.560115 5.577740 12.911370 17 C 5.184797 4.482950 4.553411 6.620058 13.697037 18 C 5.900348 4.717791 5.056473 6.861022 13.665610 19 C 5.866119 4.240661 4.605393 6.137528 12.895303 20 C 5.215634 3.514258 3.595240 5.044305 12.108645 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852602 4.859781 1.339154 8.902269 23 C 8.480511 7.990602 6.830282 2.306854 7.773968 24 C 8.884562 8.037237 7.014759 1.343506 6.862568 25 C 10.305959 9.343187 8.376689 2.437963 5.390933 26 C 11.301918 10.508388 9.462049 3.719417 4.831975 27 C 12.620201 11.729113 10.728528 4.859946 3.508642 28 C 13.029853 11.914605 11.030860 5.061413 2.592649 29 C 12.182525 10.905698 10.120763 4.213869 3.512525 30 C 10.813800 9.585583 8.770752 2.828775 4.834503 31 C 14.433381 13.265031 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025319 34 H 4.273053 4.199361 3.669168 5.785435 13.146952 35 H 6.747837 5.627421 6.073650 7.770599 14.310383 36 H 6.292398 4.772207 4.192590 2.556567 9.723059 37 H 9.198246 8.888475 7.676602 3.343991 7.714994 38 H 11.147110 10.566933 9.434976 4.079182 5.631210 39 H 13.417751 12.633811 11.585502 5.824471 3.488062 40 H 12.681069 11.251201 10.572461 4.851357 3.494584 41 H 10.218710 8.839082 8.129425 2.461591 5.654824 42 H 4.204201 2.490411 2.050041 4.793420 11.998969 43 H 3.981910 3.228108 2.077921 4.571241 11.838332 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521894 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786005 2.563215 1.569859 0.000000 16 C 4.348234 3.973241 3.589397 2.570623 1.398610 17 C 4.850755 4.975854 4.737649 3.845886 2.404916 18 C 5.262222 5.745080 5.127857 4.377378 2.807529 19 C 5.081481 5.565774 4.436181 3.846978 2.400048 20 C 4.552988 4.669435 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431361 22 C 6.845707 5.532494 3.580594 2.571670 3.621122 23 C 8.841168 7.195529 5.650437 4.743411 5.855091 24 C 9.039272 7.619397 5.695110 4.798118 5.768096 25 C 10.400923 9.043796 7.012341 6.164794 7.039778 26 C 11.509344 10.012557 8.131268 7.303397 8.254868 27 C 12.774086 11.334863 9.365828 8.561146 9.447988 28 C 13.040302 11.776568 9.626635 8.842445 9.595784 29 C 12.078880 10.971225 8.707094 7.933533 8.578060 30 C 10.736705 9.601402 7.367145 6.560583 7.248407 31 C 14.413015 13.184204 10.998360 10.236347 10.948525 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382761 4.178598 34 H 4.476452 3.726464 3.814477 2.793123 2.177823 35 H 6.067665 6.713542 6.204265 5.459752 3.890423 36 H 5.968351 5.267084 2.909332 2.193815 2.672325 37 H 9.666933 7.913518 6.563191 5.689705 6.816548 38 H 11.481262 9.846247 8.173398 7.352789 8.398465 39 H 13.641684 12.119738 10.246285 9.451095 10.383340 40 H 12.469301 11.511980 9.159516 8.424868 8.945165 41 H 10.031200 9.057599 6.731288 5.943821 6.505289 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764065 2.371305 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364769 0.000000 21 C 3.550763 4.689415 4.990838 4.258808 2.993475 22 C 4.496933 5.669811 6.089225 5.470139 4.288869 23 C 6.443196 7.632947 8.229569 7.774564 6.664535 24 C 6.548696 7.633817 7.999297 7.380103 6.304288 25 C 7.851824 8.847354 9.090767 8.413267 7.412855 26 C 8.979922 10.010959 10.346724 9.736227 8.728463 27 C 10.203120 11.171053 11.414711 10.762307 9.809450 28 C 10.436164 11.302932 11.375523 10.633693 9.759849 29 C 9.488968 10.292172 10.250899 9.440877 8.607174 30 C 8.163715 9.024841 9.053226 8.259836 7.358774 31 C 11.795122 12.613649 12.624025 11.864167 11.041696 32 H 5.005560 5.248923 5.513553 5.407295 5.112089 33 H 4.298772 5.443532 6.359318 6.229808 5.252069 34 H 1.083405 2.128369 3.398279 3.845808 3.400638 35 H 3.401205 2.149079 1.088826 2.173296 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685516 37 H 7.298830 8.492490 9.167845 8.784361 7.692207 38 H 9.029313 10.128611 10.602722 10.077418 9.028769 39 H 11.088543 12.080388 12.383998 11.772547 10.809211 40 H 9.900587 10.605970 10.423770 9.553102 8.808428 41 H 7.490953 8.284558 8.200066 7.335841 6.471749 42 H 4.057578 5.019979 5.112657 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485816 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804267 2.433795 0.000000 24 C 3.537115 2.228035 1.397652 0.000000 25 C 4.811477 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736674 3.022749 2.510185 1.401663 27 C 7.229222 5.992356 4.407371 3.779617 2.422798 28 C 7.421199 6.335052 5.220265 4.269945 2.798287 29 C 6.471814 5.546467 4.968244 3.758878 2.422719 30 C 5.106329 4.161622 3.791412 2.479558 1.402105 31 C 8.800374 7.748970 6.625304 5.700065 4.228426 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664095 5.294521 6.644904 7.241353 8.686905 34 H 3.877925 4.602576 6.254233 6.589417 7.958683 35 H 6.017405 7.071574 9.156906 8.892216 9.919491 36 H 1.084896 2.090239 4.468541 3.875943 4.928142 37 H 4.850542 3.496399 1.081311 2.233823 2.940845 38 H 6.219147 4.854647 2.718952 2.747662 2.166344 39 H 8.166646 6.883727 5.063789 4.656661 3.406818 40 H 6.950098 6.186251 5.913345 4.627141 3.406991 41 H 4.470020 3.766178 4.061769 2.666666 2.147617 42 H 2.704528 3.907150 6.125392 5.930429 7.121784 43 H 2.774475 3.498901 5.240917 5.406954 6.719442 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514771 13.762905 13.980270 12.975102 11.647444 33 H 9.542515 10.893585 11.451540 10.755944 9.386316 34 H 8.973004 10.252543 10.626297 9.791786 8.445574 35 H 11.171595 12.191723 12.097101 10.955519 9.814576 36 H 6.257553 7.326543 7.312981 6.216659 4.919301 37 H 2.892377 4.226072 5.273717 5.306892 4.315679 38 H 1.084938 2.130278 3.387308 3.874960 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147972 1.084222 42 H 8.324841 9.473211 9.583811 8.563356 7.278425 43 H 7.728760 8.978018 9.337699 8.526219 7.202072 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012839 5.207628 3.827118 0.000000 35 H 13.300742 6.174460 7.348740 4.269267 0.000000 36 H 8.629068 6.802468 5.446032 4.514025 5.833237 37 H 6.606348 10.720661 7.257668 7.001223 10.079061 38 H 4.580096 12.516846 9.272404 8.892883 11.458249 39 H 2.671814 14.649735 11.612873 11.070338 13.162604 40 H 2.675402 13.315059 11.383900 10.304191 11.068594 41 H 4.599145 10.896262 8.953776 7.886434 8.947990 42 H 10.905727 4.580045 3.836974 4.518339 6.150423 43 H 10.711541 5.130925 2.772920 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546902 0.000000 38 H 6.615598 2.223473 0.000000 39 H 8.329290 4.671253 2.453896 0.000000 40 H 6.537299 6.331603 4.959601 4.303347 0.000000 41 H 4.105437 4.795778 4.299968 4.959029 2.482000 42 H 2.687252 7.101647 8.496484 10.406117 8.900118 43 H 3.322582 6.073729 7.688745 9.800045 9.057621 41 42 43 41 H 0.000000 42 H 6.537978 0.000000 43 H 6.687941 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2348519394 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2172. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3351 2686. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000024 0.000000049 2 9 -0.000000808 -0.000000239 0.000000302 3 9 -0.000000556 0.000000148 -0.000000002 4 8 -0.000000204 0.000000050 -0.000000111 5 1 0.000000042 0.000000017 0.000000020 6 7 -0.000000665 0.000000416 -0.000000493 7 7 -0.000000610 0.000000417 -0.000000345 8 7 -0.000000559 0.000000329 -0.000000433 9 7 0.000000237 -0.000000259 0.000000070 10 7 0.000001138 -0.000000432 0.000000333 11 6 -0.000000781 0.000000418 -0.000000435 12 6 -0.000000278 0.000000383 -0.000000390 13 6 -0.000000286 0.000000305 -0.000000273 14 6 -0.000000288 0.000000089 -0.000000076 15 6 -0.000000340 -0.000000109 0.000000167 16 6 -0.000000509 -0.000000056 0.000000094 17 6 -0.000000769 -0.000000360 0.000000256 18 6 -0.000001052 -0.000000309 0.000000068 19 6 -0.000000671 0.000000676 0.000000369 20 6 -0.000000543 -0.000000134 0.000000105 21 6 -0.000000156 0.000000050 0.000000115 22 6 0.000000210 0.000000052 -0.000000024 23 6 0.000000621 0.000000011 -0.000000039 24 6 0.000000507 -0.000000044 -0.000000024 25 6 0.000000634 -0.000000205 0.000000110 26 6 0.000000926 -0.000000211 0.000000023 27 6 0.000001028 -0.000000419 0.000000153 28 6 0.000000914 -0.000000338 0.000000169 29 6 0.000000675 -0.000000180 0.000000112 30 6 0.000000519 -0.000000264 0.000000139 31 6 0.000000962 -0.000000291 0.000000514 32 1 -0.000000975 0.000000485 -0.000000465 33 1 -0.000000211 0.000000392 -0.000000435 34 1 -0.000000411 -0.000000036 0.000000135 35 1 -0.000001136 -0.000000108 0.000000326 36 1 -0.000000201 -0.000000005 -0.000000059 37 1 0.000000799 -0.000000028 -0.000000039 38 1 0.000000961 -0.000000143 0.000000107 39 1 0.000001194 -0.000000312 0.000000210 40 1 0.000000550 -0.000000277 0.000000291 41 1 0.000000321 -0.000000195 0.000000226 42 1 -0.000000394 0.000000316 -0.000000363 43 1 -0.000000151 0.000000379 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001194 RMS 0.000000441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000603 RMS 0.000000074 Search for a local minimum. Step number 162 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -6.55D-11 DEPred=-1.04D-11 R= 6.31D+00 Trust test= 6.31D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.95349298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15321 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10775 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10037 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40450 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08221 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10561 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 -0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 -0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06302 -0.00000 0.00000 -0.00005 -0.00005 -3.06307 D80 0.07797 -0.00000 0.00000 -0.00005 -0.00005 0.07792 D81 0.09107 -0.00000 0.00000 -0.00005 -0.00005 0.09101 D82 -3.05113 -0.00000 0.00000 -0.00005 -0.00005 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.060977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184802 5.343187 7.723524 2 9 0 -0.332776 7.422835 1.451168 3 9 0 2.956454 10.172031 4.812074 4 8 0 2.719896 5.928276 5.038333 5 1 0 1.770030 5.751498 5.008543 6 7 0 5.165565 6.084200 1.616188 7 7 0 4.921301 8.146244 2.518976 8 7 0 4.750162 7.190527 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100704 9.169686 15.948712 11 6 0 5.167457 7.431752 1.436022 12 6 0 4.895173 5.971178 2.902124 13 6 0 4.418461 7.541084 4.817351 14 6 0 2.919769 7.320821 5.137692 15 6 0 2.017159 8.107175 4.122115 16 6 0 1.204389 7.406616 3.225047 17 6 0 0.443662 8.112374 2.303406 18 6 0 0.410586 9.510696 2.296938 19 6 0 1.250624 10.169610 3.163458 20 6 0 2.056178 9.500036 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114603 7.599464 23 6 0 1.744226 5.491290 9.353241 24 6 0 1.633765 6.831453 9.734282 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086588 6.428557 12.150747 27 6 0 0.735334 6.902411 13.404881 28 6 0 0.556608 8.278248 13.604548 29 6 0 0.734899 9.169365 12.537026 30 6 0 1.085694 8.685215 11.287148 31 6 0 0.194127 8.770669 14.897386 32 1 0 5.361689 7.901450 0.481393 33 1 0 4.795016 5.055300 3.466189 34 1 0 1.195819 6.324222 3.179037 35 1 0 -0.316388 10.018552 1.665167 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577283 4.609406 9.956269 38 1 0 1.227733 5.360877 12.019494 39 1 0 0.600375 6.214920 14.232780 40 1 0 0.596795 10.233726 12.693956 41 1 0 1.225636 9.366191 10.455147 42 1 0 4.677846 8.588590 4.957665 43 1 0 5.001611 6.923052 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776667 4.457586 4.581192 0.966635 0.000000 6 N 6.836198 5.661354 5.639523 4.209120 4.811281 7 N 6.514052 5.410070 3.636308 4.014066 4.675816 8 N 5.307633 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229005 10 N 9.355177 14.604250 11.592049 11.725992 11.613396 11 C 7.265743 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616408 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787518 2.498044 17 C 6.330691 1.343365 4.104842 4.175087 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830369 19 C 6.705315 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395687 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094022 4.903810 4.849483 25 C 3.994698 9.757133 7.091415 6.362677 6.285008 26 C 4.688753 10.839012 8.447847 7.314671 7.206704 27 C 6.067120 12.012617 9.458336 8.653701 8.537780 28 C 6.771413 12.215866 9.308773 9.142330 9.041469 29 C 6.317567 11.273267 8.100341 8.406858 8.332549 30 C 5.007655 10.017593 6.901953 7.022750 6.963900 31 C 8.196017 13.523870 10.550250 10.566911 10.458875 32 H 8.311786 5.796246 5.449357 5.624784 6.165825 33 H 5.002099 5.996648 5.601130 2.745878 3.466134 34 H 4.753197 2.555208 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159720 7.701146 5.218340 5.081488 38 H 4.401324 10.880091 8.836435 7.161362 7.042735 39 H 6.755793 12.872430 10.486159 9.439936 9.309641 40 H 7.151526 11.626070 8.227749 9.036206 8.973986 41 H 4.956443 9.342212 5.957297 6.587408 6.559563 42 H 4.939422 6.225821 2.343431 3.304142 4.062891 43 H 3.918033 6.718729 3.901162 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948120 6.042041 0.000000 10 N 15.578031 14.374483 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577736 12.911365 17 C 5.184798 4.482953 4.553413 6.620052 13.697029 18 C 5.900349 4.717794 5.056474 6.861016 13.665601 19 C 5.866121 4.240665 4.605395 6.137523 12.895295 20 C 5.215634 3.514260 3.595240 5.044301 12.108641 21 C 5.781669 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480512 7.990604 6.830284 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343189 8.376691 2.437962 5.390933 26 C 11.301928 10.508401 9.462063 3.719418 4.831976 27 C 12.620210 11.729125 10.728540 4.859947 3.508643 28 C 13.029854 11.914607 11.030861 5.061413 2.592649 29 C 12.182518 10.905689 10.120754 4.213867 3.512525 30 C 10.813792 9.585573 8.770742 2.828772 4.834504 31 C 14.433382 13.265033 12.412373 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595174 14.025321 34 H 4.273054 4.199364 3.669169 5.785431 13.146947 35 H 6.747839 5.627425 6.073652 7.770592 14.310371 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147129 10.566956 9.435001 4.079185 5.631210 39 H 13.417766 12.633828 11.585521 5.824472 3.488062 40 H 12.681055 11.251184 10.572444 4.851354 3.494584 41 H 10.218694 8.839062 8.129404 2.461587 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998972 43 H 3.981911 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563214 1.569858 0.000000 16 C 4.348235 3.973242 3.589398 2.570623 1.398610 17 C 4.850757 4.975856 4.737650 3.845886 2.404916 18 C 5.262224 5.745082 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436181 3.846978 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195531 5.650441 4.743410 5.855085 24 C 9.039274 7.619399 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509354 10.012569 8.131285 7.303398 8.254857 27 C 12.774095 11.334873 9.365842 8.561147 9.447977 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971217 8.707084 7.933530 8.578063 30 C 10.736697 9.601393 7.367133 6.560580 7.248411 31 C 14.413016 13.184205 10.998362 10.236347 10.948521 32 H 1.081507 3.131058 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476453 3.726465 3.814478 2.793124 2.177823 35 H 6.067668 6.713544 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689704 6.816541 38 H 11.481282 9.846269 8.173427 7.352793 8.398449 39 H 13.641699 12.119755 10.246306 9.451097 10.383326 40 H 12.469286 11.511965 9.159496 8.424864 8.945172 41 H 10.031183 9.057581 6.731262 5.943816 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401944 2.745118 2.395920 1.364769 0.000000 21 C 3.550762 4.689413 4.990836 4.258807 2.993473 22 C 4.496929 5.669806 6.089220 5.470136 4.288867 23 C 6.443187 7.632936 8.229559 7.774556 6.664529 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851817 8.847344 9.090757 8.413259 7.412850 26 C 8.979900 10.010930 10.346696 9.736208 8.728453 27 C 10.203101 11.171026 11.414685 10.762289 9.809441 28 C 10.436158 11.302923 11.375513 10.633685 9.759845 29 C 9.488976 10.292182 10.250907 9.440881 8.607175 30 C 8.163724 9.024853 9.053236 8.259841 7.358775 31 C 11.795116 12.613641 12.624016 11.864159 11.041691 32 H 5.005561 5.248925 5.513555 5.407298 5.112090 33 H 4.298772 5.443533 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398280 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298821 8.492479 9.167835 8.784353 7.692201 38 H 9.029280 10.128567 10.602681 10.077391 9.028755 39 H 11.088515 12.080350 12.383961 11.772523 10.809199 40 H 9.900604 10.605994 10.423792 9.553114 8.808432 41 H 7.490977 8.284589 8.200096 7.335860 6.471757 42 H 4.057577 5.019979 5.112657 4.179073 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179528 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294521 6.644907 7.241355 8.686907 34 H 3.877924 4.602572 6.254224 6.589410 7.958676 35 H 6.017403 7.071568 9.156894 8.892205 9.919479 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854649 2.718948 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121789 43 H 2.774475 3.498904 5.240924 5.406960 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514780 13.762913 13.980270 12.975094 11.647436 33 H 9.542527 10.893596 11.451541 10.755936 9.386307 34 H 8.972982 10.252523 10.626292 9.791794 8.445583 35 H 11.171562 12.191691 12.097090 10.955529 9.814588 36 H 6.257557 7.326546 7.312980 6.216655 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324861 9.473229 9.583814 8.563343 7.278410 43 H 7.728786 8.978040 9.337703 8.526204 7.202055 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012834 5.207629 3.827119 0.000000 35 H 13.300731 6.174463 7.348742 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257669 7.001213 10.079049 38 H 4.580096 12.516864 9.272427 8.892848 11.458200 39 H 2.671814 14.649749 11.612890 11.070309 13.162559 40 H 2.675402 13.315045 11.383885 10.304209 11.068621 41 H 4.599145 10.896246 8.953758 7.886459 8.948025 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223464 0.000000 39 H 8.329295 4.671249 2.453895 0.000000 40 H 6.537292 6.331608 4.959601 4.303347 0.000000 41 H 4.105426 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496520 10.406145 8.900093 43 H 3.322580 6.073736 7.688790 9.800079 9.057593 41 42 43 41 H 0.000000 42 H 6.537945 0.000000 43 H 6.687905 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350832790 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1924 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1717 221. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000346 0.000000062 0.000000165 2 9 -0.000000802 -0.000000226 0.000000324 3 9 -0.000000642 0.000000113 -0.000000104 4 8 0.000000018 0.000000101 -0.000000108 5 1 -0.000000146 -0.000000007 0.000000003 6 7 -0.000000505 0.000000485 -0.000000416 7 7 -0.000000778 0.000000461 -0.000000459 8 7 -0.000000354 0.000000340 -0.000000263 9 7 0.000000251 -0.000000098 0.000000102 10 7 0.000001147 -0.000000449 0.000000290 11 6 -0.000000771 0.000000386 -0.000000485 12 6 -0.000000545 0.000000330 -0.000000508 13 6 -0.000000258 0.000000269 -0.000000313 14 6 -0.000000214 0.000000032 0.000000082 15 6 -0.000000281 0.000000092 0.000000209 16 6 -0.000000599 -0.000000190 0.000000073 17 6 -0.000000826 0.000000091 0.000000147 18 6 -0.000000931 -0.000000282 0.000000284 19 6 -0.000000897 0.000000266 0.000000111 20 6 -0.000000518 0.000000049 0.000000098 21 6 -0.000000123 0.000000036 0.000000015 22 6 0.000000153 -0.000000080 -0.000000142 23 6 0.000000600 -0.000000070 -0.000000118 24 6 0.000000511 -0.000000183 0.000000013 25 6 0.000000661 -0.000000200 0.000000074 26 6 0.000000874 -0.000000211 0.000000183 27 6 0.000001032 -0.000000207 0.000000206 28 6 0.000000902 -0.000000340 0.000000212 29 6 0.000000600 -0.000000321 0.000000294 30 6 0.000000500 -0.000000192 0.000000204 31 6 0.000001017 -0.000000356 0.000000337 32 1 -0.000000956 0.000000492 -0.000000459 33 1 -0.000000218 0.000000342 -0.000000418 34 1 -0.000000385 -0.000000118 0.000000093 35 1 -0.000000997 -0.000000176 0.000000403 36 1 -0.000000180 0.000000035 -0.000000061 37 1 0.000000789 -0.000000051 -0.000000007 38 1 0.000001006 -0.000000180 0.000000104 39 1 0.000001232 -0.000000292 0.000000190 40 1 0.000000527 -0.000000287 0.000000273 41 1 0.000000299 -0.000000162 0.000000149 42 1 -0.000000401 0.000000350 -0.000000345 43 1 -0.000000138 0.000000346 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001232 RMS 0.000000436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000049 Search for a local minimum. Step number 163 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 7.00D-11 DEPred=-1.06D-11 R=-6.60D+00 Trust test=-6.60D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.73955333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12041 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10037 A51 2.23671 -0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00001 -0.00001 3.13037 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08221 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98403 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00001 0.00001 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00001 0.00001 2.23495 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10561 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06256 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10156 D65 0.09642 0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97355 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00006 0.00006 -3.06301 D80 0.07792 0.00000 0.00000 0.00006 0.00006 0.07798 D81 0.09101 0.00000 0.00000 0.00007 0.00007 0.09108 D82 -3.05119 0.00000 0.00000 0.00006 0.00006 -3.05112 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00001 -0.00001 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00068 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.342762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184782 5.343186 7.723522 2 9 0 -0.332766 7.422867 1.451151 3 9 0 2.956470 10.172030 4.812080 4 8 0 2.719876 5.928275 5.038331 5 1 0 1.770008 5.751506 5.008536 6 7 0 5.165558 6.084185 1.616193 7 7 0 4.921309 8.146229 2.518984 8 7 0 4.750158 7.190512 3.460053 9 7 0 1.883252 7.714276 8.752760 10 7 0 -0.100696 9.169682 15.948717 11 6 0 5.167463 7.431738 1.436029 12 6 0 4.895159 5.971163 2.902127 13 6 0 4.418456 7.541069 4.817356 14 6 0 2.919760 7.320819 5.137692 15 6 0 2.017161 8.107182 4.122112 16 6 0 1.204390 7.406632 3.225038 17 6 0 0.443673 8.112398 2.303395 18 6 0 0.410610 9.510720 2.296928 19 6 0 1.250649 10.169626 3.163454 20 6 0 2.056193 9.500043 4.038299 21 6 0 2.568439 7.838158 6.474820 22 6 0 2.205165 7.114602 7.599462 23 6 0 1.744211 5.491290 9.353239 24 6 0 1.633759 6.831454 9.734282 25 6 0 1.264324 7.310651 11.076050 26 6 0 1.086660 6.428562 12.150765 27 6 0 0.735408 6.902415 13.404900 28 6 0 0.556612 8.278245 13.604551 29 6 0 0.734830 9.169358 12.537012 30 6 0 1.085624 8.685208 11.287134 31 6 0 0.194133 8.770665 14.897390 32 1 0 5.361704 7.901436 0.481403 33 1 0 4.794990 5.055284 3.466190 34 1 0 1.195812 6.324238 3.179026 35 1 0 -0.316355 10.018584 1.665154 36 1 0 2.580950 8.914991 6.606244 37 1 0 1.577261 4.609407 9.956267 38 1 0 1.227867 5.360889 12.019525 39 1 0 0.600508 6.214929 14.232813 40 1 0 0.596671 10.233712 12.693930 41 1 0 1.225511 9.366180 10.455120 42 1 0 4.677849 8.588573 4.957673 43 1 0 5.001598 6.923031 5.505289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071475 0.000000 3 F 5.691197 5.447276 0.000000 4 O 2.799805 4.941688 4.256362 0.000000 5 H 2.776673 4.457588 4.581192 0.966635 0.000000 6 N 6.836196 5.661349 5.639524 4.209121 4.811281 7 N 6.514050 5.410067 3.636310 4.014067 4.675817 8 N 5.307630 5.470447 3.732926 2.864655 3.653742 9 N 2.602368 7.636043 4.766688 4.205559 4.229008 10 N 9.355176 14.604267 11.592051 11.725991 11.613398 11 C 7.265742 5.500257 4.878054 4.607349 5.208521 12 C 5.566537 5.616402 5.005369 3.049108 3.775152 13 C 4.273849 5.824038 3.009881 2.352681 3.202087 14 C 3.337325 4.917309 2.869978 1.410321 1.949707 15 C 4.542899 3.622772 2.371065 2.465948 2.529040 16 C 5.045328 2.347294 3.638119 2.787519 2.498045 17 C 6.330701 1.343365 4.104842 4.175088 3.827632 18 C 7.068518 2.372146 3.639330 5.067732 4.830370 19 C 6.705322 3.603313 2.372298 4.864447 4.815999 20 C 5.556695 4.088413 1.364112 3.768032 3.882627 21 C 2.816262 5.816073 2.891752 2.394595 2.672377 22 C 1.775872 6.658667 4.204976 2.869093 2.959779 23 C 1.694703 8.395703 6.633327 4.445370 4.352566 24 C 2.561587 8.533889 6.094021 4.903809 4.849488 25 C 3.994697 9.757150 7.091415 6.362676 6.285012 26 C 4.688752 10.839057 8.447842 7.314671 7.206720 27 C 6.067120 12.012659 9.458333 8.653701 8.537794 28 C 6.771411 12.215883 9.308774 9.142330 9.041472 29 C 6.317566 11.273256 8.100346 8.406857 8.332542 30 C 5.007653 10.017579 6.901958 7.022749 6.963892 31 C 8.196016 13.523887 10.550251 10.566911 10.458878 32 H 8.311785 5.796243 5.449359 5.624786 6.165827 33 H 5.002094 5.996641 5.601131 2.745877 3.466132 34 H 4.753207 2.555208 4.535668 2.436508 2.001207 35 H 8.051016 2.604575 4.542915 6.109635 5.808534 36 H 3.763383 6.106648 2.222653 3.376111 3.635648 37 H 2.427481 9.159736 7.701146 5.218341 5.081495 38 H 4.401323 10.880159 8.836425 7.161361 7.042760 39 H 6.755792 12.872490 10.486153 9.439936 9.309661 40 H 7.151525 11.626039 8.227759 9.036205 8.973973 41 H 4.956441 9.342170 5.957308 6.587406 6.559545 42 H 4.939417 6.225820 2.343433 3.304142 4.062891 43 H 3.918025 6.718728 3.901164 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022551 6.948118 6.042038 0.000000 10 N 15.578028 14.374481 13.543065 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536797 12 C 1.318908 2.208709 1.348748 6.807344 14.331873 13 C 3.595569 2.429320 1.440551 4.684513 12.123626 14 C 4.355896 3.397813 2.486324 3.781253 11.376278 15 C 4.503837 3.317472 2.957681 4.649216 12.061625 16 C 4.475276 3.854997 3.560113 5.577743 12.911375 17 C 5.184794 4.482950 4.553410 6.620061 13.697043 18 C 5.900345 4.717791 5.056471 6.861024 13.665616 19 C 5.866119 4.240663 4.605394 6.137530 12.895308 20 C 5.215634 3.514260 3.595240 5.044305 12.108648 21 C 5.781670 4.612975 3.777322 2.381982 9.932369 22 C 6.754643 5.852602 4.859780 1.339154 8.902269 23 C 8.480509 7.990600 6.830279 2.306854 7.773968 24 C 8.884559 8.037235 7.014757 1.343506 6.862568 25 C 10.305957 9.343185 8.376686 2.437962 5.390933 26 C 11.301912 10.508383 9.462043 3.719416 4.831975 27 C 12.620196 11.729109 10.728522 4.859945 3.508642 28 C 13.029851 11.914604 11.030858 5.061413 2.592649 29 C 12.182526 10.905700 10.120764 4.213870 3.512525 30 C 10.813801 9.585584 8.770753 2.828775 4.834503 31 C 14.433379 13.265031 12.412369 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595171 14.025316 34 H 4.273050 4.199361 3.669166 5.785438 13.146958 35 H 6.747834 5.627421 6.073648 7.770603 14.310392 36 H 6.292397 4.772208 4.192589 2.556567 9.723060 37 H 9.198244 8.888473 7.676599 3.343990 7.714992 38 H 11.147103 10.566926 9.434968 4.079181 5.631210 39 H 13.417745 12.633805 11.585496 5.824470 3.488062 40 H 12.681071 11.251205 10.572464 4.851358 3.494584 41 H 10.218713 8.839087 8.129429 2.461592 5.654825 42 H 4.204201 2.490410 2.050041 4.793418 11.998968 43 H 3.981911 3.228107 2.077921 4.571239 11.838329 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786002 2.563214 1.569859 0.000000 16 C 4.348233 3.973237 3.589397 2.570623 1.398610 17 C 4.850754 4.975851 4.737649 3.845887 2.404916 18 C 5.262221 5.745077 5.127857 4.377379 2.807529 19 C 5.081483 5.565774 4.436181 3.846979 2.400050 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501601 1.476136 2.431361 22 C 6.845706 5.532493 3.580593 2.571669 3.621122 23 C 8.841166 7.195526 5.650435 4.743409 5.855091 24 C 9.039271 7.619394 5.695108 4.798116 5.768097 25 C 10.400921 9.043793 7.012338 6.164792 7.039779 26 C 11.509339 10.012551 8.131262 7.303395 8.254870 27 C 12.774082 11.334857 9.365822 8.561144 9.447990 28 C 13.040301 11.776565 9.626632 8.842445 9.595786 29 C 12.078882 10.971225 8.707095 7.933533 8.578061 30 C 10.736707 9.601403 7.367146 6.560583 7.248408 31 C 14.413014 13.184202 10.998358 10.236347 10.948527 32 H 1.081507 3.131059 4.451974 5.289730 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178594 34 H 4.476450 3.726459 3.814477 2.793124 2.177824 35 H 6.067663 6.713538 6.204264 5.459753 3.890424 36 H 5.968351 5.267083 2.909331 2.193814 2.672326 37 H 9.666931 7.913515 6.563188 5.689703 6.816547 38 H 11.481255 9.846238 8.173388 7.352786 8.398467 39 H 13.641678 12.119731 10.246277 9.451092 10.383343 40 H 12.469304 11.511982 9.159519 8.424870 8.945166 41 H 10.031204 9.057602 6.731293 5.943822 6.505288 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773776 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764068 2.371307 1.375023 0.000000 20 C 2.401944 2.745118 2.395920 1.364770 0.000000 21 C 3.550764 4.689416 4.990839 4.258809 2.993475 22 C 4.496934 5.669813 6.089226 5.470141 4.288870 23 C 6.443197 7.632949 8.229571 7.774566 6.664534 24 C 6.548698 7.633820 7.999300 7.380105 6.304288 25 C 7.851828 8.847358 9.090771 8.413269 7.412856 26 C 8.979927 10.010966 10.346731 9.736232 8.728464 27 C 10.203126 11.171060 11.414718 10.762312 9.809452 28 C 10.436168 11.302937 11.375528 10.633697 9.759851 29 C 9.488970 10.292174 10.250901 9.440879 8.607175 30 C 8.163716 9.024842 9.053227 8.259837 7.358774 31 C 11.795126 12.613655 12.624032 11.864171 11.041698 32 H 5.005559 5.248923 5.513553 5.407297 5.112090 33 H 4.298767 5.443528 6.359314 6.229807 5.252066 34 H 1.083405 2.128370 3.398280 3.845810 3.400638 35 H 3.401206 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861633 3.898283 2.685516 37 H 7.298832 8.492492 9.167847 8.784362 7.692206 38 H 9.029320 10.128620 10.602731 10.077423 9.028770 39 H 11.088550 12.080397 12.384008 11.772553 10.809213 40 H 9.900588 10.605970 10.423770 9.553103 8.808429 41 H 7.490952 8.284556 8.200064 7.335840 6.471749 42 H 4.057576 5.019978 5.112656 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537114 2.228034 1.397652 0.000000 25 C 4.811476 3.606976 2.551165 1.471887 0.000000 26 C 6.033157 4.736672 3.022748 2.510185 1.401663 27 C 7.229220 5.992355 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220264 4.269945 2.798287 29 C 6.471815 5.546468 4.968243 3.758878 2.422719 30 C 5.106329 4.161622 3.791411 2.479558 1.402105 31 C 8.800374 7.748970 6.625304 5.700065 4.228426 32 H 6.612669 7.826214 9.879501 10.032857 11.374713 33 H 4.664094 5.294519 6.644901 7.241350 8.686901 34 H 3.877927 4.602578 6.254235 6.589420 7.958687 35 H 6.017407 7.071576 9.156909 8.892220 9.919497 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496397 1.081311 2.233822 2.940844 38 H 6.219144 4.854645 2.718951 2.747661 2.166344 39 H 8.166644 6.883726 5.063788 4.656660 3.406818 40 H 6.950100 6.186252 5.913344 4.627141 3.406991 41 H 4.470022 3.766179 4.061768 2.666666 2.147617 42 H 2.704528 3.907149 6.125390 5.930426 7.121782 43 H 2.774475 3.498900 5.240914 5.406951 6.719438 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514767 13.762901 13.980269 12.975103 11.647446 33 H 9.542508 10.893579 11.451537 10.755943 9.386315 34 H 8.973010 10.252550 10.626302 9.791788 8.445575 35 H 11.171605 12.191733 12.097109 10.955523 9.814578 36 H 6.257552 7.326542 7.312981 6.216661 4.919302 37 H 2.892376 4.226071 5.273715 5.306890 4.315677 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324834 9.473205 9.583809 8.563358 7.278427 43 H 7.728752 8.978010 9.337695 8.526220 7.202073 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870287 4.163016 0.000000 34 H 12.012844 5.207627 3.827112 0.000000 35 H 13.300750 6.174459 7.348736 4.269268 0.000000 36 H 8.629069 6.802468 5.446031 4.514026 5.833238 37 H 6.606346 10.720659 7.257664 7.001225 10.079064 38 H 4.580096 12.516839 9.272395 8.892891 11.458261 39 H 2.671814 14.649730 11.612865 11.070346 13.162617 40 H 2.675402 13.315062 11.383901 10.304192 11.068596 41 H 4.599145 10.896266 8.953779 7.886434 8.947988 42 H 10.905725 4.580045 3.836975 4.518338 6.150422 43 H 10.711538 5.130924 2.772921 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615595 2.223474 0.000000 39 H 8.329288 4.671252 2.453896 0.000000 40 H 6.537302 6.331601 4.959601 4.303347 0.000000 41 H 4.105440 4.795776 4.299968 4.959029 2.482000 42 H 2.687251 7.101645 8.496475 10.406110 8.900122 43 H 3.322581 6.073726 7.688733 9.800035 9.057625 41 42 43 41 H 0.000000 42 H 6.537984 0.000000 43 H 6.687947 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156151 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349111170 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000055 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1765. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2854 1377. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2462 2236. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000354 -0.000000107 -0.000000131 2 9 -0.000000694 -0.000000095 0.000000443 3 9 -0.000000525 0.000000180 -0.000000021 4 8 -0.000000116 0.000000075 -0.000000129 5 1 -0.000000063 -0.000000013 0.000000050 6 7 -0.000000729 0.000000427 -0.000000444 7 7 -0.000000582 0.000000396 -0.000000390 8 7 -0.000000588 0.000000312 -0.000000415 9 7 0.000000240 -0.000000051 0.000000019 10 7 0.000001113 -0.000000398 0.000000419 11 6 -0.000000781 0.000000453 -0.000000381 12 6 -0.000000193 0.000000395 -0.000000448 13 6 -0.000000376 0.000000304 -0.000000370 14 6 -0.000000219 0.000000266 -0.000000321 15 6 -0.000000625 -0.000000194 -0.000000130 16 6 -0.000000465 0.000000184 0.000000155 17 6 -0.000000617 -0.000000295 0.000000376 18 6 -0.000000837 -0.000000131 0.000000300 19 6 -0.000000879 -0.000000077 0.000000137 20 6 -0.000000713 -0.000000066 0.000000052 21 6 -0.000000058 0.000000058 -0.000000222 22 6 0.000000141 0.000000030 0.000000179 23 6 0.000000608 -0.000000078 0.000000075 24 6 0.000000480 -0.000000117 0.000000139 25 6 0.000000608 -0.000000184 0.000000176 26 6 0.000000907 -0.000000193 0.000000059 27 6 0.000001009 -0.000000372 0.000000157 28 6 0.000000880 -0.000000281 0.000000286 29 6 0.000000677 -0.000000202 0.000000173 30 6 0.000000521 -0.000000246 0.000000154 31 6 0.000001032 -0.000000383 0.000000275 32 1 -0.000000976 0.000000472 -0.000000449 33 1 -0.000000210 0.000000375 -0.000000421 34 1 -0.000000398 0.000000046 0.000000157 35 1 -0.000001048 -0.000000167 0.000000425 36 1 -0.000000211 0.000000124 -0.000000014 37 1 0.000000769 -0.000000145 0.000000039 38 1 0.000000969 -0.000000198 0.000000099 39 1 0.000001194 -0.000000326 0.000000216 40 1 0.000000550 -0.000000271 0.000000283 41 1 0.000000328 -0.000000169 0.000000190 42 1 -0.000000377 0.000000331 -0.000000343 43 1 -0.000000099 0.000000332 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001194 RMS 0.000000436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000051 Search for a local minimum. Step number 164 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -6.41D-10 DEPred=-1.34D-11 R= 4.77D+01 Trust test= 4.77D+01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.14275049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 -0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 -0.00000 0.00000 0.00000 0.00000 2.12041 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10037 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13037 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08221 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13387 D41 1.98403 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00001 -0.00001 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23495 -0.00000 0.00000 -0.00001 -0.00001 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10561 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06256 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10156 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97355 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06301 -0.00000 0.00000 -0.00007 -0.00007 -3.06308 D80 0.07798 -0.00000 0.00000 -0.00007 -0.00007 0.07791 D81 0.09108 -0.00000 0.00000 -0.00007 -0.00007 0.09100 D82 -3.05112 -0.00000 0.00000 -0.00007 -0.00007 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00001 0.00001 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.634745D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184804 5.343187 7.723525 2 9 0 -0.332777 7.422832 1.451169 3 9 0 2.956452 10.172032 4.812074 4 8 0 2.719898 5.928276 5.038333 5 1 0 1.770032 5.751497 5.008543 6 7 0 5.165567 6.084200 1.616189 7 7 0 4.921300 8.146244 2.518975 8 7 0 4.750163 7.190529 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100703 9.169686 15.948712 11 6 0 5.167457 7.431752 1.436021 12 6 0 4.895176 5.971179 2.902126 13 6 0 4.418462 7.541086 4.817351 14 6 0 2.919769 7.320822 5.137692 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406614 3.225047 17 6 0 0.443660 8.112372 2.303407 18 6 0 0.410583 9.510694 2.296938 19 6 0 1.250620 10.169609 3.163458 20 6 0 2.056176 9.500036 4.038300 21 6 0 2.568446 7.838160 6.474820 22 6 0 2.205177 7.114603 7.599463 23 6 0 1.744227 5.491290 9.353241 24 6 0 1.633765 6.831453 9.734282 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086580 6.428556 12.150745 27 6 0 0.735326 6.902410 13.404879 28 6 0 0.556608 8.278247 13.604547 29 6 0 0.734906 9.169366 12.537027 30 6 0 1.085701 8.685215 11.287150 31 6 0 0.194127 8.770668 14.897385 32 1 0 5.361688 7.901449 0.481392 33 1 0 4.795020 5.055301 3.466192 34 1 0 1.195821 6.324221 3.179038 35 1 0 -0.316392 10.018549 1.665169 36 1 0 2.580950 8.914994 6.606242 37 1 0 1.577286 4.609406 9.956269 38 1 0 1.227720 5.360875 12.019491 39 1 0 0.600362 6.214918 14.232777 40 1 0 0.596808 10.233727 12.693959 41 1 0 1.225648 9.366192 10.455150 42 1 0 4.677845 8.588593 4.957663 43 1 0 5.001612 6.923056 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071462 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776667 4.457586 4.581192 0.966635 0.000000 6 N 6.836197 5.661356 5.639525 4.209119 4.811280 7 N 6.514052 5.410070 3.636310 4.014065 4.675816 8 N 5.307633 5.470451 3.732926 2.864654 3.653742 9 N 2.602368 7.636032 4.766688 4.205559 4.229005 10 N 9.355177 14.604250 11.592049 11.725992 11.613395 11 C 7.265743 5.500262 4.878054 4.607346 5.208519 12 C 5.566541 5.616410 5.005369 3.049108 3.775153 13 C 4.273855 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045319 2.347293 3.638119 2.787518 2.498044 17 C 6.330690 1.343365 4.104842 4.175087 3.827630 18 C 7.068508 2.372146 3.639330 5.067731 4.830368 19 C 6.705315 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088412 1.364112 3.768031 3.882626 21 C 2.816262 5.816069 2.891752 2.394595 2.672376 22 C 1.775872 6.658659 4.204976 2.869093 2.959777 23 C 1.694703 8.395685 6.633327 4.445370 4.352559 24 C 2.561587 8.533873 6.094022 4.903810 4.849483 25 C 3.994698 9.757132 7.091416 6.362677 6.285008 26 C 4.688753 10.839008 8.447848 7.314671 7.206703 27 C 6.067120 12.012613 9.458336 8.653701 8.537779 28 C 6.771413 12.215865 9.308773 9.142331 9.041469 29 C 6.317567 11.273269 8.100340 8.406858 8.332550 30 C 5.007655 10.017595 6.901952 7.022750 6.963901 31 C 8.196017 13.523869 10.550250 10.566911 10.458875 32 H 8.311786 5.796246 5.449359 5.624783 6.165824 33 H 5.002099 5.996650 5.601131 2.745878 3.466135 34 H 4.753197 2.555207 4.535667 2.436507 2.001205 35 H 8.051004 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106646 2.222653 3.376111 3.635649 37 H 2.427481 9.159718 7.701146 5.218340 5.081488 38 H 4.401324 10.880085 8.836436 7.161362 7.042732 39 H 6.755793 12.872424 10.486160 9.439936 9.309639 40 H 7.151526 11.626074 8.227748 9.036206 8.973988 41 H 4.956443 9.342217 5.957296 6.587408 6.559565 42 H 4.939424 6.225820 2.343431 3.304142 4.062891 43 H 3.918034 6.718729 3.901162 2.532558 3.473099 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948120 6.042041 0.000000 10 N 15.578030 14.374484 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536799 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781254 11.376278 15 C 4.503839 3.317473 2.957683 4.649212 12.061619 16 C 4.475280 3.854999 3.560116 5.577735 12.911364 17 C 5.184800 4.482954 4.553414 6.620051 13.697028 18 C 5.900352 4.717796 5.056475 6.861015 13.665600 19 C 5.866124 4.240667 4.605397 6.137523 12.895295 20 C 5.215636 3.514262 3.595242 5.044301 12.108640 21 C 5.781669 4.612976 3.777322 2.381983 9.932369 22 C 6.754643 5.852604 4.859782 1.339154 8.902269 23 C 8.480511 7.990605 6.830284 2.306854 7.773970 24 C 8.884562 8.037240 7.014762 1.343506 6.862568 25 C 10.305960 9.343190 8.376691 2.437962 5.390933 26 C 11.301928 10.508403 9.462064 3.719419 4.831976 27 C 12.620210 11.729127 10.728541 4.859947 3.508643 28 C 13.029853 11.914608 11.030861 5.061413 2.592649 29 C 12.182516 10.905689 10.120753 4.213867 3.512525 30 C 10.813791 9.585573 8.770741 2.828772 4.834504 31 C 14.433381 13.265034 12.412373 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452481 33 H 2.149057 3.235289 2.135708 6.595174 14.025319 34 H 4.273054 4.199363 3.669169 5.785431 13.146947 35 H 6.747842 5.627427 6.073653 7.770591 14.310370 36 H 6.292398 4.772208 4.192589 2.556567 9.723058 37 H 9.198245 8.888476 7.676603 3.343991 7.714996 38 H 11.147131 10.566959 9.435004 4.079186 5.631210 39 H 13.417767 12.633831 11.585523 5.824472 3.488062 40 H 12.681053 11.251183 10.572442 4.851354 3.494584 41 H 10.218692 8.839061 8.129402 2.461586 5.654825 42 H 4.204201 2.490411 2.050041 4.793423 11.998972 43 H 3.981911 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332063 3.274374 1.548294 0.000000 15 C 4.194721 3.786006 2.563214 1.569858 0.000000 16 C 4.348236 3.973243 3.589398 2.570623 1.398610 17 C 4.850758 4.975858 4.737650 3.845886 2.404916 18 C 5.262227 5.745084 5.127858 4.377378 2.807529 19 C 5.081487 5.565779 4.436182 3.846979 2.400050 20 C 4.552991 4.669437 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431359 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841168 7.195530 5.650442 4.743410 5.855085 24 C 9.039274 7.619399 5.695115 4.798117 5.768091 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509356 10.012570 8.131287 7.303399 8.254856 27 C 12.774097 11.334874 9.365844 8.561147 9.447976 28 C 13.040303 11.776568 9.626637 8.842445 9.595780 29 C 12.078872 10.971216 8.707082 7.933530 8.578063 30 C 10.736696 9.601392 7.367131 6.560580 7.248411 31 C 14.413016 13.184205 10.998362 10.236347 10.948521 32 H 1.081507 3.131058 4.451974 5.289728 4.948037 33 H 3.147669 1.080293 2.854217 3.382760 4.178598 34 H 4.476452 3.726466 3.814478 2.793124 2.177823 35 H 6.067671 6.713546 6.204266 5.459752 3.890423 36 H 5.968351 5.267084 2.909331 2.193814 2.672325 37 H 9.666933 7.913518 6.563194 5.689704 6.816541 38 H 11.481284 9.846271 8.173431 7.352794 8.398447 39 H 13.641701 12.119756 10.246309 9.451097 10.383324 40 H 12.469285 11.511963 9.159493 8.424864 8.945174 41 H 10.031182 9.057578 6.731259 5.943816 6.505301 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764068 2.371307 1.375023 0.000000 20 C 2.401943 2.745117 2.395919 1.364770 0.000000 21 C 3.550762 4.689413 4.990835 4.258807 2.993473 22 C 4.496929 5.669806 6.089219 5.470135 4.288866 23 C 6.443186 7.632935 8.229557 7.774556 6.664529 24 C 6.548688 7.633807 7.999287 7.380096 6.304282 25 C 7.851817 8.847344 9.090756 8.413258 7.412850 26 C 8.979898 10.010927 10.346693 9.736206 8.728452 27 C 10.203099 11.171023 11.414681 10.762287 9.809440 28 C 10.436158 11.302922 11.375512 10.633684 9.759844 29 C 9.488977 10.292184 10.250908 9.440881 8.607175 30 C 8.163725 9.024855 9.053237 8.259842 7.358776 31 C 11.795116 12.613640 12.624015 11.864158 11.041691 32 H 5.005561 5.248926 5.513558 5.407302 5.112092 33 H 4.298774 5.443535 6.359321 6.229812 5.252070 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861630 3.898281 2.685515 37 H 7.298820 8.492478 9.167833 8.784353 7.692201 38 H 9.029277 10.128562 10.602676 10.077388 9.028754 39 H 11.088512 12.080346 12.383957 11.772520 10.809197 40 H 9.900607 10.605997 10.423795 9.553116 8.808433 41 H 7.490980 8.284593 8.200100 7.335862 6.471759 42 H 4.057577 5.019979 5.112656 4.179073 2.923886 43 H 4.455582 5.695736 6.169838 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510185 1.401663 27 C 7.229224 5.992357 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479557 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879503 10.032860 11.374716 33 H 4.664095 5.294521 6.644905 7.241354 8.686906 34 H 3.877924 4.602572 6.254223 6.589409 7.958676 35 H 6.017403 7.071567 9.156892 8.892204 9.919478 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496397 1.081311 2.233823 2.940846 38 H 6.219153 4.854650 2.718948 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186248 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704529 3.907153 6.125398 5.930435 7.121790 43 H 2.774475 3.498904 5.240924 5.406960 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514782 13.762914 13.980271 12.975094 11.647436 33 H 9.542527 10.893596 11.451540 10.755934 9.386305 34 H 8.972979 10.252521 10.626291 9.791796 8.445585 35 H 11.171558 12.191687 12.097088 10.955530 9.814589 36 H 6.257558 7.326546 7.312980 6.216654 4.919295 37 H 2.892373 4.226070 5.273719 5.306897 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324865 9.473232 9.583815 8.563342 7.278409 43 H 7.728789 8.978042 9.337702 8.526202 7.202052 31 32 33 34 35 31 C 0.000000 32 H 15.338843 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012834 5.207628 3.827120 0.000000 35 H 13.300729 6.174466 7.348744 4.269267 0.000000 36 H 8.629067 6.802468 5.446031 4.514025 5.833235 37 H 6.606350 10.720660 7.257668 7.001213 10.079047 38 H 4.580096 12.516866 9.272429 8.892844 11.458193 39 H 2.671814 14.649751 11.612890 11.070306 13.162554 40 H 2.675402 13.315044 11.383882 10.304212 11.068625 41 H 4.599145 10.896245 8.953755 7.886462 8.948030 42 H 10.905730 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615607 2.223463 0.000000 39 H 8.329296 4.671249 2.453895 0.000000 40 H 6.537291 6.331609 4.959600 4.303347 0.000000 41 H 4.105425 4.795784 4.299968 4.959029 2.482000 42 H 2.687252 7.101652 8.496525 10.406149 8.900090 43 H 3.322580 6.073736 7.688796 9.800082 9.057588 41 42 43 41 H 0.000000 42 H 6.537942 0.000000 43 H 6.687900 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156147 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350411843 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000060 -0.000035 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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3340 226. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 6 cycles NFock= 6 Conv=0.21D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000441 0.000000009 -0.000000117 2 9 -0.000000805 -0.000000195 0.000000320 3 9 -0.000000620 0.000000126 -0.000000092 4 8 -0.000000086 0.000000163 -0.000000082 5 1 -0.000000042 -0.000000013 0.000000008 6 7 -0.000000450 0.000000434 -0.000000465 7 7 -0.000000849 0.000000327 -0.000000372 8 7 -0.000000286 0.000000409 -0.000000359 9 7 0.000000292 -0.000000054 -0.000000022 10 7 0.000001137 -0.000000430 0.000000334 11 6 -0.000000764 0.000000457 -0.000000472 12 6 -0.000000637 0.000000411 -0.000000392 13 6 -0.000000231 0.000000282 -0.000000301 14 6 -0.000000230 0.000000024 -0.000000040 15 6 -0.000000538 0.000000209 -0.000000044 16 6 -0.000000472 -0.000000053 0.000000210 17 6 -0.000000732 -0.000000062 0.000000259 18 6 -0.000000907 -0.000000093 0.000000290 19 6 -0.000000806 -0.000000100 0.000000186 20 6 -0.000000610 -0.000000031 0.000000063 21 6 -0.000000086 0.000000045 0.000000018 22 6 0.000000123 0.000000050 -0.000000108 23 6 0.000000552 -0.000000165 0.000000061 24 6 0.000000491 -0.000000013 0.000000022 25 6 0.000000644 -0.000000149 0.000000139 26 6 0.000000867 -0.000000222 0.000000177 27 6 0.000001028 -0.000000269 0.000000213 28 6 0.000000892 -0.000000297 0.000000237 29 6 0.000000617 -0.000000287 0.000000239 30 6 0.000000520 -0.000000186 0.000000172 31 6 0.000001012 -0.000000357 0.000000345 32 1 -0.000000953 0.000000484 -0.000000470 33 1 -0.000000212 0.000000350 -0.000000442 34 1 -0.000000393 -0.000000038 0.000000079 35 1 -0.000001015 -0.000000191 0.000000401 36 1 -0.000000175 -0.000000018 -0.000000029 37 1 0.000000768 -0.000000189 0.000000075 38 1 0.000001003 -0.000000231 0.000000087 39 1 0.000001217 -0.000000306 0.000000208 40 1 0.000000537 -0.000000289 0.000000282 41 1 0.000000308 -0.000000176 0.000000157 42 1 -0.000000414 0.000000279 -0.000000343 43 1 -0.000000137 0.000000357 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001217 RMS 0.000000433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000030 Search for a local minimum. Step number 165 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 6.10D-10 DEPred=-1.63D-11 R=-3.73D+01 Trust test=-3.73D+01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.05519177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A12 1.92611 0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00281 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 -0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06308 0.00000 0.00000 0.00002 0.00002 -3.06306 D80 0.07791 0.00000 0.00000 0.00002 0.00002 0.07793 D81 0.09100 0.00000 0.00000 0.00002 0.00002 0.09102 D82 -3.05119 0.00000 0.00000 0.00002 0.00002 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.251976D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184797 5.343186 7.723524 2 9 0 -0.332773 7.422842 1.451163 3 9 0 2.956458 10.172030 4.812076 4 8 0 2.719891 5.928275 5.038333 5 1 0 1.770025 5.751499 5.008541 6 7 0 5.165564 6.084199 1.616189 7 7 0 4.921302 8.146241 2.518979 8 7 0 4.750161 7.190524 3.460049 9 7 0 1.883256 7.714275 8.752760 10 7 0 -0.100701 9.169687 15.948713 11 6 0 5.167459 7.431751 1.436024 12 6 0 4.895169 5.971175 2.902124 13 6 0 4.418460 7.541079 4.817353 14 6 0 2.919766 7.320820 5.137692 15 6 0 2.017159 8.107176 4.122114 16 6 0 1.204390 7.406619 3.225044 17 6 0 0.443665 8.112379 2.303403 18 6 0 0.410592 9.510701 2.296935 19 6 0 1.250630 10.169613 3.163457 20 6 0 2.056181 9.500037 4.038300 21 6 0 2.568444 7.838158 6.474820 22 6 0 2.205173 7.114602 7.599463 23 6 0 1.744222 5.491289 9.353241 24 6 0 1.633763 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086604 6.428558 12.150752 27 6 0 0.735351 6.902412 13.404886 28 6 0 0.556610 8.278248 13.604548 29 6 0 0.734883 9.169364 12.537022 30 6 0 1.085678 8.685213 11.287145 31 6 0 0.194129 8.770669 14.897387 32 1 0 5.361694 7.901450 0.481396 33 1 0 4.795008 5.055296 3.466187 34 1 0 1.195818 6.324226 3.179034 35 1 0 -0.316379 10.018559 1.665164 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577278 4.609405 9.956270 38 1 0 1.227764 5.360880 12.019502 39 1 0 0.600406 6.214923 14.232789 40 1 0 0.596767 10.233723 12.693950 41 1 0 1.225607 9.366188 10.455141 42 1 0 4.677847 8.588586 4.957668 43 1 0 5.001608 6.923046 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071467 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836199 5.661352 5.639522 4.209121 4.811281 7 N 6.514052 5.410069 3.636307 4.014067 4.675817 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636036 4.766688 4.205559 4.229006 10 N 9.355177 14.604255 11.592049 11.725992 11.613397 11 C 7.265744 5.500260 4.878051 4.607348 5.208520 12 C 5.566542 5.616404 5.005367 3.049108 3.775153 13 C 4.273853 5.824038 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045322 2.347293 3.638119 2.787519 2.498044 17 C 6.330694 1.343365 4.104842 4.175088 3.827631 18 C 7.068512 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891753 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395692 6.633327 4.445370 4.352562 24 C 2.561587 8.533878 6.094022 4.903810 4.849485 25 C 3.994698 9.757138 7.091415 6.362677 6.285010 26 C 4.688753 10.839024 8.447846 7.314671 7.206709 27 C 6.067121 12.012628 9.458335 8.653702 8.537784 28 C 6.771413 12.215871 9.308773 9.142331 9.041470 29 C 6.317567 11.273265 8.100341 8.406858 8.332548 30 C 5.007654 10.017591 6.901953 7.022750 6.963898 31 C 8.196017 13.523875 10.550249 10.566912 10.458877 32 H 8.311787 5.796245 5.449356 5.624785 6.165826 33 H 5.002100 5.996644 5.601130 2.745878 3.466133 34 H 4.753200 2.555207 4.535667 2.436507 2.001206 35 H 8.051008 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159725 7.701147 5.218341 5.081491 38 H 4.401324 10.880108 8.836433 7.161362 7.042742 39 H 6.755793 12.872445 10.486158 9.439937 9.309646 40 H 7.151526 11.626063 8.227751 9.036206 8.973983 41 H 4.956442 9.342203 5.957299 6.587407 6.559559 42 H 4.939421 6.225821 2.343432 3.304141 4.062891 43 H 3.918031 6.718728 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042040 0.000000 10 N 15.578030 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061621 16 C 4.475278 3.854998 3.560115 5.577738 12.911368 17 C 5.184796 4.482952 4.553411 6.620054 13.697033 18 C 5.900347 4.717792 5.056473 6.861018 13.665605 19 C 5.866119 4.240663 4.605394 6.137525 12.895298 20 C 5.215633 3.514259 3.595240 5.044302 12.108642 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480513 7.990604 6.830284 2.306854 7.773969 24 C 8.884563 8.037238 7.014761 1.343506 6.862568 25 C 10.305960 9.343187 8.376690 2.437962 5.390933 26 C 11.301926 10.508397 9.462059 3.719418 4.831976 27 C 12.620208 11.729121 10.728536 4.859947 3.508643 28 C 13.029853 11.914605 11.030860 5.061413 2.592649 29 C 12.182520 10.905690 10.120756 4.213868 3.512525 30 C 10.813794 9.585575 8.770744 2.828773 4.834504 31 C 14.433382 13.265031 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025321 34 H 4.273052 4.199362 3.669168 5.785433 13.146951 35 H 6.747836 5.627423 6.073650 7.770595 14.310377 36 H 6.292397 4.772206 4.192588 2.556567 9.723058 37 H 9.198248 8.888476 7.676603 3.343991 7.714996 38 H 11.147125 10.566949 9.434994 4.079184 5.631210 39 H 13.417763 12.633823 11.585516 5.824472 3.488062 40 H 12.681059 11.251188 10.572448 4.851355 3.494584 41 H 10.218698 8.839067 8.129409 2.461588 5.654825 42 H 4.204201 2.490410 2.050041 4.793421 11.998969 43 H 3.981910 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786003 2.563214 1.569858 0.000000 16 C 4.348235 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565774 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621120 23 C 8.841169 7.195531 5.650440 4.743410 5.855087 24 C 9.039274 7.619399 5.695113 4.798117 5.768093 25 C 10.400924 9.043798 7.012342 6.164793 7.039774 26 C 11.509352 10.012566 8.131280 7.303398 8.254860 27 C 12.774093 11.334871 9.365838 8.561146 9.447981 28 C 13.040302 11.776569 9.626636 8.842445 9.595782 29 C 12.078874 10.971219 8.707086 7.933531 8.578062 30 C 10.736698 9.601396 7.367136 6.560580 7.248410 31 C 14.413015 13.184205 10.998361 10.236347 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178595 34 H 4.476452 3.726462 3.814478 2.793124 2.177823 35 H 6.067665 6.713540 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672326 37 H 9.666934 7.913519 6.563192 5.689704 6.816543 38 H 11.481277 9.846264 8.173419 7.352792 8.398454 39 H 13.641695 12.119751 10.246300 9.451096 10.383330 40 H 12.469289 11.511969 9.159500 8.424865 8.945171 41 H 10.031187 9.057585 6.731269 5.943817 6.505297 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089222 5.470137 4.288867 23 C 6.443190 7.632940 8.229562 7.774559 6.664531 24 C 6.548691 7.633811 7.999291 7.380099 6.304284 25 C 7.851820 8.847348 9.090761 8.413262 7.412851 26 C 8.979907 10.010939 10.346705 9.736214 8.728456 27 C 10.203107 11.171035 11.414693 10.762295 9.809443 28 C 10.436161 11.302927 11.375517 10.633688 9.759846 29 C 9.488975 10.292181 10.250905 9.440880 8.607175 30 C 8.163722 9.024851 9.053234 8.259840 7.358775 31 C 11.795119 12.613645 12.624020 11.864162 11.041693 32 H 5.005561 5.248924 5.513554 5.407297 5.112089 33 H 4.298769 5.443530 6.359315 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685516 37 H 7.298825 8.492483 9.167838 8.784356 7.692203 38 H 9.029291 10.128581 10.602693 10.077399 9.028759 39 H 11.088524 12.080362 12.383973 11.772530 10.809202 40 H 9.900601 10.605989 10.423787 9.553112 8.808431 41 H 7.490971 8.284582 8.200089 7.335855 6.471755 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161621 3.791413 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644907 7.241355 8.686907 34 H 3.877925 4.602574 6.254228 6.589413 7.958680 35 H 6.017404 7.071570 9.156898 8.892209 9.919484 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219150 4.854649 2.718949 2.747663 2.166344 39 H 8.166648 6.883728 5.063788 4.656661 3.406818 40 H 6.950095 6.186249 5.913346 4.627141 3.406991 41 H 4.470015 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125395 5.930431 7.121786 43 H 2.774476 3.498904 5.240922 5.406958 6.719445 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514778 13.762911 13.980269 12.975095 11.647437 33 H 9.542524 10.893594 11.451542 10.755939 9.386310 34 H 8.972990 10.252531 10.626295 9.791794 8.445582 35 H 11.171573 12.191702 12.097095 10.955528 9.814586 36 H 6.257556 7.326545 7.312980 6.216656 4.919297 37 H 2.892375 4.226071 5.273718 5.306895 4.315682 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324854 9.473223 9.583812 8.563345 7.278413 43 H 7.728778 8.978033 9.337701 8.526208 7.202059 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012837 5.207629 3.827115 0.000000 35 H 13.300736 6.174461 7.348738 4.269267 0.000000 36 H 8.629067 6.802466 5.446031 4.514025 5.833237 37 H 6.606349 10.720661 7.257670 7.001218 10.079054 38 H 4.580096 12.516859 9.272422 8.892859 11.458215 39 H 2.671814 14.649745 11.612886 11.070319 13.162574 40 H 2.675402 13.315047 11.383889 10.304206 11.068616 41 H 4.599145 10.896249 8.953763 7.886454 8.948017 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711543 5.130924 2.772921 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615603 2.223467 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537294 6.331607 4.959601 4.303347 0.000000 41 H 4.105429 4.795782 4.299968 4.959029 2.482000 42 H 2.687250 7.101649 8.496509 10.406136 8.900098 43 H 3.322580 6.073734 7.688778 9.800069 9.057600 41 42 43 41 H 0.000000 42 H 6.537953 0.000000 43 H 6.687915 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350307126 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000017 0.000010 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3340 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2534 1385. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000349 -0.000000018 -0.000000059 2 9 -0.000000788 -0.000000203 0.000000344 3 9 -0.000000626 0.000000089 -0.000000096 4 8 -0.000000095 0.000000060 -0.000000133 5 1 -0.000000080 -0.000000015 0.000000026 6 7 -0.000000670 0.000000398 -0.000000489 7 7 -0.000000622 0.000000393 -0.000000366 8 7 -0.000000536 0.000000349 -0.000000441 9 7 0.000000237 -0.000000105 0.000000045 10 7 0.000001131 -0.000000424 0.000000351 11 6 -0.000000782 0.000000471 -0.000000413 12 6 -0.000000276 0.000000386 -0.000000389 13 6 -0.000000318 0.000000321 -0.000000341 14 6 -0.000000235 0.000000164 -0.000000079 15 6 -0.000000395 0.000000053 0.000000068 16 6 -0.000000513 -0.000000085 0.000000134 17 6 -0.000000749 -0.000000106 0.000000235 18 6 -0.000000863 -0.000000072 0.000000282 19 6 -0.000000814 -0.000000042 0.000000216 20 6 -0.000000617 0.000000100 0.000000077 21 6 -0.000000101 0.000000051 -0.000000054 22 6 0.000000178 0.000000015 0.000000002 23 6 0.000000599 -0.000000073 0.000000036 24 6 0.000000506 -0.000000108 0.000000074 25 6 0.000000627 -0.000000188 0.000000111 26 6 0.000000896 -0.000000223 0.000000131 27 6 0.000001007 -0.000000284 0.000000187 28 6 0.000000896 -0.000000303 0.000000223 29 6 0.000000652 -0.000000263 0.000000235 30 6 0.000000502 -0.000000194 0.000000184 31 6 0.000001019 -0.000000365 0.000000320 32 1 -0.000000971 0.000000474 -0.000000459 33 1 -0.000000211 0.000000362 -0.000000430 34 1 -0.000000404 -0.000000070 0.000000124 35 1 -0.000001045 -0.000000181 0.000000400 36 1 -0.000000200 0.000000049 -0.000000042 37 1 0.000000777 -0.000000108 0.000000020 38 1 0.000000986 -0.000000200 0.000000092 39 1 0.000001212 -0.000000317 0.000000198 40 1 0.000000541 -0.000000282 0.000000275 41 1 0.000000317 -0.000000172 0.000000175 42 1 -0.000000387 0.000000320 -0.000000350 43 1 -0.000000135 0.000000344 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001212 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000015 Search for a local minimum. Step number 166 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 1.96D-11 DEPred=-2.25D-12 R=-8.68D+00 Trust test=-8.68D+00 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-3.10360617D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 -0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 -0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06306 -0.00000 0.00000 -0.00002 -0.00002 -3.06307 D80 0.07793 -0.00000 0.00000 -0.00002 -0.00002 0.07792 D81 0.09102 -0.00000 0.00000 -0.00002 -0.00002 0.09101 D82 -3.05117 -0.00000 0.00000 -0.00002 -0.00002 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.857053D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184802 5.343186 7.723525 2 9 0 -0.332776 7.422834 1.451168 3 9 0 2.956454 10.172031 4.812075 4 8 0 2.719896 5.928275 5.038333 5 1 0 1.770030 5.751497 5.008542 6 7 0 5.165565 6.084202 1.616188 7 7 0 4.921300 8.146244 2.518976 8 7 0 4.750162 7.190528 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100703 9.169687 15.948712 11 6 0 5.167457 7.431753 1.436022 12 6 0 4.895173 5.971179 2.902124 13 6 0 4.418461 7.541084 4.817351 14 6 0 2.919769 7.320821 5.137692 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406615 3.225047 17 6 0 0.443662 8.112373 2.303406 18 6 0 0.410586 9.510695 2.296938 19 6 0 1.250623 10.169610 3.163458 20 6 0 2.056178 9.500035 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744226 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086586 6.428556 12.150747 27 6 0 0.735333 6.902411 13.404881 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734900 9.169366 12.537026 30 6 0 1.085695 8.685215 11.287148 31 6 0 0.194127 8.770669 14.897385 32 1 0 5.361689 7.901452 0.481394 33 1 0 4.795016 5.055300 3.466189 34 1 0 1.195820 6.324222 3.179037 35 1 0 -0.316388 10.018551 1.665167 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577284 4.609405 9.956270 38 1 0 1.227731 5.360877 12.019494 39 1 0 0.600373 6.214920 14.232780 40 1 0 0.596797 10.233726 12.693956 41 1 0 1.225638 9.366191 10.455148 42 1 0 4.677846 8.588590 4.957665 43 1 0 5.001611 6.923052 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811281 7 N 6.514053 5.410070 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229006 10 N 9.355177 14.604251 11.592048 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616407 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787518 2.498044 17 C 6.330691 1.343365 4.104842 4.175087 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830369 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395687 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094022 4.903810 4.849484 25 C 3.994698 9.757134 7.091415 6.362677 6.285009 26 C 4.688753 10.839012 8.447847 7.314671 7.206705 27 C 6.067121 12.012617 9.458336 8.653702 8.537781 28 C 6.771413 12.215866 9.308773 9.142331 9.041469 29 C 6.317567 11.273267 8.100340 8.406858 8.332550 30 C 5.007655 10.017594 6.901952 7.022750 6.963900 31 C 8.196018 13.523870 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165825 33 H 5.002100 5.996647 5.601130 2.745878 3.466134 34 H 4.753198 2.555208 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159720 7.701147 5.218341 5.081489 38 H 4.401324 10.880091 8.836435 7.161362 7.042735 39 H 6.755793 12.872429 10.486159 9.439936 9.309641 40 H 7.151526 11.626071 8.227748 9.036206 8.973987 41 H 4.956443 9.342213 5.957296 6.587408 6.559564 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577736 12.911365 17 C 5.184798 4.482953 4.553413 6.620052 13.697029 18 C 5.900348 4.717794 5.056474 6.861016 13.665601 19 C 5.866121 4.240664 4.605395 6.137523 12.895295 20 C 5.215634 3.514260 3.595240 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343189 8.376691 2.437962 5.390933 26 C 11.301929 10.508401 9.462063 3.719419 4.831976 27 C 12.620211 11.729125 10.728540 4.859947 3.508643 28 C 13.029854 11.914607 11.030861 5.061413 2.592649 29 C 12.182517 10.905688 10.120754 4.213867 3.512525 30 C 10.813792 9.585572 8.770742 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785431 13.146948 35 H 6.747838 5.627424 6.073652 7.770592 14.310371 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147131 10.566957 9.435002 4.079185 5.631210 39 H 13.417767 12.633829 11.585522 5.824472 3.488062 40 H 12.681055 11.251183 10.572443 4.851354 3.494584 41 H 10.218693 8.839061 8.129403 2.461587 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998971 43 H 3.981911 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589398 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195532 5.650441 4.743410 5.855085 24 C 9.039274 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509355 10.012570 8.131285 7.303399 8.254857 27 C 12.774096 11.334874 9.365842 8.561147 9.447977 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971217 8.707083 7.933530 8.578063 30 C 10.736696 9.601393 7.367132 6.560580 7.248411 31 C 14.413016 13.184206 10.998362 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476453 3.726464 3.814478 2.793124 2.177823 35 H 6.067667 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913520 6.563194 5.689704 6.816542 38 H 11.481283 9.846271 8.173428 7.352793 8.398449 39 H 13.641700 12.119756 10.246307 9.451097 10.383326 40 H 12.469285 11.511965 9.159495 8.424864 8.945172 41 H 10.031182 9.057580 6.731261 5.943816 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993473 22 C 4.496929 5.669806 6.089220 5.470136 4.288867 23 C 6.443187 7.632936 8.229559 7.774557 6.664529 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851817 8.847345 9.090757 8.413259 7.412850 26 C 8.979900 10.010930 10.346696 9.736208 8.728453 27 C 10.203101 11.171026 11.414684 10.762289 9.809440 28 C 10.436158 11.302923 11.375513 10.633685 9.759844 29 C 9.488976 10.292182 10.250907 9.440881 8.607174 30 C 8.163724 9.024853 9.053236 8.259841 7.358775 31 C 11.795116 12.613641 12.624016 11.864159 11.041691 32 H 5.005561 5.248925 5.513555 5.407298 5.112090 33 H 4.298771 5.443533 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298822 8.492479 9.167835 8.784354 7.692202 38 H 9.029280 10.128567 10.602680 10.077391 9.028755 39 H 11.088515 12.080350 12.383961 11.772522 10.809198 40 H 9.900605 10.605994 10.423792 9.553114 8.808432 41 H 7.490978 8.284590 8.200096 7.335860 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736675 3.022747 2.510185 1.401663 27 C 7.229223 5.992357 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644908 7.241356 8.686907 34 H 3.877924 4.602573 6.254225 6.589410 7.958677 35 H 6.017403 7.071568 9.156894 8.892205 9.919479 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240924 5.406961 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762914 13.980270 12.975094 11.647435 33 H 9.542528 10.893597 11.451542 10.755936 9.386307 34 H 8.972982 10.252524 10.626292 9.791795 8.445584 35 H 11.171562 12.191691 12.097090 10.955530 9.814588 36 H 6.257557 7.326546 7.312980 6.216654 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324862 9.473229 9.583814 8.563342 7.278409 43 H 7.728787 8.978041 9.337703 8.526204 7.202054 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012834 5.207629 3.827118 0.000000 35 H 13.300731 6.174463 7.348741 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001214 10.079049 38 H 4.580096 12.516865 9.272429 8.892848 11.458199 39 H 2.671814 14.649749 11.612891 11.070309 13.162559 40 H 2.675402 13.315044 11.383885 10.304210 11.068622 41 H 4.599145 10.896245 8.953758 7.886460 8.948026 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537291 6.331608 4.959601 4.303347 0.000000 41 H 4.105426 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496520 10.406145 8.900091 43 H 3.322580 6.073736 7.688792 9.800080 9.057592 41 42 43 41 H 0.000000 42 H 6.537944 0.000000 43 H 6.687904 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350619713 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000013 -0.000008 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1703 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2512 1716. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000402 -0.000000005 -0.000000113 2 9 -0.000000786 -0.000000191 0.000000344 3 9 -0.000000630 0.000000094 -0.000000093 4 8 -0.000000077 0.000000116 -0.000000102 5 1 -0.000000067 -0.000000019 0.000000017 6 7 -0.000000550 0.000000403 -0.000000459 7 7 -0.000000747 0.000000352 -0.000000393 8 7 -0.000000390 0.000000374 -0.000000409 9 7 0.000000291 -0.000000024 -0.000000049 10 7 0.000001133 -0.000000424 0.000000348 11 6 -0.000000773 0.000000503 -0.000000430 12 6 -0.000000478 0.000000386 -0.000000400 13 6 -0.000000294 0.000000296 -0.000000311 14 6 -0.000000241 0.000000175 -0.000000050 15 6 -0.000000500 0.000000124 -0.000000002 16 6 -0.000000468 -0.000000066 0.000000201 17 6 -0.000000726 -0.000000022 0.000000238 18 6 -0.000000848 -0.000000005 0.000000360 19 6 -0.000000842 -0.000000252 0.000000157 20 6 -0.000000640 0.000000079 0.000000013 21 6 -0.000000087 0.000000034 -0.000000053 22 6 0.000000152 0.000000045 -0.000000069 23 6 0.000000575 -0.000000173 0.000000053 24 6 0.000000478 -0.000000061 0.000000086 25 6 0.000000634 -0.000000154 0.000000143 26 6 0.000000881 -0.000000241 0.000000165 27 6 0.000001021 -0.000000273 0.000000220 28 6 0.000000892 -0.000000292 0.000000237 29 6 0.000000622 -0.000000268 0.000000240 30 6 0.000000512 -0.000000173 0.000000174 31 6 0.000001016 -0.000000364 0.000000334 32 1 -0.000000957 0.000000475 -0.000000464 33 1 -0.000000214 0.000000357 -0.000000435 34 1 -0.000000400 -0.000000037 0.000000099 35 1 -0.000001010 -0.000000210 0.000000411 36 1 -0.000000184 0.000000004 -0.000000038 37 1 0.000000764 -0.000000186 0.000000075 38 1 0.000001013 -0.000000225 0.000000091 39 1 0.000001231 -0.000000316 0.000000212 40 1 0.000000523 -0.000000288 0.000000272 41 1 0.000000297 -0.000000175 0.000000151 42 1 -0.000000403 0.000000284 -0.000000347 43 1 -0.000000122 0.000000341 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001231 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000032 Search for a local minimum. Step number 167 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 Trust test= 0.00D+00 RLast= 3.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.50242142D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10037 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00001 -0.00001 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08221 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98403 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00001 0.00001 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00001 0.00001 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10561 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10156 D65 0.09642 0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00006 0.00006 -3.06301 D80 0.07792 0.00000 0.00000 0.00006 0.00006 0.07797 D81 0.09101 0.00000 0.00000 0.00006 0.00006 0.09107 D82 -3.05119 0.00000 0.00000 0.00006 0.00006 -3.05113 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00001 -0.00001 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00068 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.025244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184786 5.343186 7.723522 2 9 0 -0.332768 7.422863 1.451154 3 9 0 2.956469 10.172030 4.812079 4 8 0 2.719878 5.928275 5.038331 5 1 0 1.770010 5.751505 5.008538 6 7 0 5.165559 6.084188 1.616192 7 7 0 4.921308 8.146231 2.518983 8 7 0 4.750158 7.190514 3.460052 9 7 0 1.883254 7.714276 8.752760 10 7 0 -0.100699 9.169683 15.948716 11 6 0 5.167462 7.431740 1.436028 12 6 0 4.895161 5.971165 2.902126 13 6 0 4.418457 7.541070 4.817355 14 6 0 2.919761 7.320819 5.137692 15 6 0 2.017161 8.107182 4.122112 16 6 0 1.204390 7.406630 3.225040 17 6 0 0.443672 8.112395 2.303397 18 6 0 0.410607 9.510717 2.296930 19 6 0 1.250646 10.169623 3.163455 20 6 0 2.056191 9.500042 4.038300 21 6 0 2.568440 7.838158 6.474820 22 6 0 2.205167 7.114602 7.599462 23 6 0 1.744214 5.491289 9.353240 24 6 0 1.633760 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076050 26 6 0 1.086651 6.428561 12.150763 27 6 0 0.735399 6.902415 13.404898 28 6 0 0.556611 8.278246 13.604550 29 6 0 0.734838 9.169359 12.537013 30 6 0 1.085633 8.685209 11.287136 31 6 0 0.194131 8.770666 14.897389 32 1 0 5.361702 7.901439 0.481401 33 1 0 4.794994 5.055286 3.466189 34 1 0 1.195813 6.324237 3.179028 35 1 0 -0.316359 10.018580 1.665156 36 1 0 2.580951 8.914991 6.606244 37 1 0 1.577264 4.609406 9.956268 38 1 0 1.227850 5.360887 12.019522 39 1 0 0.600491 6.214929 14.232809 40 1 0 0.596686 10.233714 12.693933 41 1 0 1.225527 9.366181 10.455123 42 1 0 4.677850 8.588574 4.957672 43 1 0 5.001600 6.923033 5.505287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071473 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776671 4.457589 4.581192 0.966635 0.000000 6 N 6.836196 5.661350 5.639523 4.209121 4.811283 7 N 6.514050 5.410067 3.636308 4.014067 4.675818 8 N 5.307630 5.470447 3.732925 2.864655 3.653743 9 N 2.602368 7.636041 4.766688 4.205559 4.229007 10 N 9.355177 14.604264 11.592051 11.725992 11.613397 11 C 7.265742 5.500258 4.878052 4.607349 5.208522 12 C 5.566538 5.616403 5.005368 3.049108 3.775154 13 C 4.273849 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542898 3.622771 2.371065 2.465948 2.529041 16 C 5.045327 2.347294 3.638119 2.787519 2.498046 17 C 6.330700 1.343365 4.104842 4.175088 3.827632 18 C 7.068517 2.372146 3.639330 5.067731 4.830370 19 C 6.705321 3.603313 2.372298 4.864446 4.815999 20 C 5.556695 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816072 2.891753 2.394595 2.672376 22 C 1.775872 6.658666 4.204977 2.869093 2.959778 23 C 1.694703 8.395701 6.633328 4.445371 4.352564 24 C 2.561587 8.533886 6.094022 4.903810 4.849486 25 C 3.994698 9.757147 7.091416 6.362677 6.285011 26 C 4.688753 10.839051 8.447844 7.314672 7.206717 27 C 6.067120 12.012653 9.458334 8.653702 8.537791 28 C 6.771412 12.215879 9.308775 9.142330 9.041470 29 C 6.317566 11.273256 8.100346 8.406857 8.332542 30 C 5.007654 10.017580 6.901958 7.022749 6.963891 31 C 8.196017 13.523883 10.550252 10.566911 10.458877 32 H 8.311785 5.796244 5.449357 5.624786 6.165828 33 H 5.002096 5.996643 5.601130 2.745878 3.466134 34 H 4.753205 2.555208 4.535667 2.436507 2.001208 35 H 8.051015 2.604575 4.542914 6.109635 5.808535 36 H 3.763383 6.106648 2.222653 3.376111 3.635648 37 H 2.427482 9.159734 7.701147 5.218342 5.081493 38 H 4.401324 10.880150 8.836428 7.161362 7.042756 39 H 6.755793 12.872482 10.486155 9.439937 9.309657 40 H 7.151525 11.626042 8.227758 9.036205 8.973973 41 H 4.956441 9.342174 5.957307 6.587406 6.559545 42 H 4.939417 6.225820 2.343433 3.304141 4.062891 43 H 3.918026 6.718728 3.901164 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022551 6.948118 6.042038 0.000000 10 N 15.578029 14.374481 13.543066 7.605002 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536797 12 C 1.318908 2.208709 1.348748 6.807344 14.331874 13 C 3.595569 2.429320 1.440551 4.684514 12.123627 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957681 4.649216 12.061624 16 C 4.475277 3.854997 3.560114 5.577741 12.911373 17 C 5.184795 4.482951 4.553410 6.620059 13.697040 18 C 5.900345 4.717791 5.056471 6.861023 13.665614 19 C 5.866119 4.240662 4.605393 6.137529 12.895306 20 C 5.215633 3.514259 3.595239 5.044304 12.108646 21 C 5.781670 4.612975 3.777322 2.381982 9.932369 22 C 6.754643 5.852602 4.859780 1.339154 8.902270 23 C 8.480510 7.990601 6.830280 2.306854 7.773968 24 C 8.884560 8.037236 7.014758 1.343506 6.862568 25 C 10.305958 9.343186 8.376687 2.437963 5.390933 26 C 11.301915 10.508386 9.462046 3.719417 4.831976 27 C 12.620199 11.729112 10.728525 4.859946 3.508643 28 C 13.029852 11.914605 11.030859 5.061414 2.592649 29 C 12.182525 10.905698 10.120763 4.213869 3.512525 30 C 10.813800 9.585583 8.770752 2.828775 4.834504 31 C 14.433380 13.265031 12.412370 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595172 14.025318 34 H 4.273051 4.199361 3.669167 5.785437 13.146955 35 H 6.747834 5.627421 6.073649 7.770601 14.310388 36 H 6.292398 4.772207 4.192589 2.556566 9.723060 37 H 9.198245 8.888474 7.676600 3.343991 7.714993 38 H 11.147107 10.566930 9.434973 4.079182 5.631211 39 H 13.417749 12.633808 11.585500 5.824471 3.488062 40 H 12.681070 11.251202 10.572462 4.851357 3.494584 41 H 10.218710 8.839083 8.129426 2.461592 5.654825 42 H 4.204201 2.490410 2.050041 4.793418 11.998969 43 H 3.981910 3.228107 2.077921 4.571239 11.838331 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521894 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973238 3.589397 2.570623 1.398610 17 C 4.850755 4.975852 4.737649 3.845886 2.404916 18 C 5.262221 5.745078 5.127857 4.377378 2.807529 19 C 5.081482 5.565773 4.436181 3.846978 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501601 1.476136 2.431361 22 C 6.845706 5.532493 3.580593 2.571670 3.621122 23 C 8.841167 7.195527 5.650436 4.743410 5.855091 24 C 9.039271 7.619396 5.695109 4.798117 5.768096 25 C 10.400922 9.043795 7.012339 6.164793 7.039778 26 C 11.509342 10.012554 8.131266 7.303396 8.254868 27 C 12.774084 11.334860 9.365825 8.561145 9.447988 28 C 13.040301 11.776566 9.626634 8.842445 9.595785 29 C 12.078881 10.971225 8.707094 7.933533 8.578061 30 C 10.736705 9.601402 7.367145 6.560582 7.248408 31 C 14.413014 13.184203 10.998359 10.236347 10.948526 32 H 1.081507 3.131059 4.451974 5.289729 4.948037 33 H 3.147669 1.080293 2.854217 3.382759 4.178595 34 H 4.476451 3.726461 3.814477 2.793124 2.177823 35 H 6.067663 6.713539 6.204264 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672326 37 H 9.666932 7.913516 6.563189 5.689704 6.816547 38 H 11.481260 9.846243 8.173394 7.352787 8.398465 39 H 13.641682 12.119735 10.246282 9.451093 10.383341 40 H 12.469302 11.511980 9.159516 8.424869 8.945166 41 H 10.031201 9.057599 6.731289 5.943821 6.505289 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371306 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364769 0.000000 21 C 3.550763 4.689415 4.990838 4.258809 2.993474 22 C 4.496933 5.669812 6.089225 5.470140 4.288869 23 C 6.443196 7.632948 8.229570 7.774565 6.664534 24 C 6.548697 7.633818 7.999299 7.380104 6.304287 25 C 7.851826 8.847356 9.090769 8.413268 7.412855 26 C 8.979923 10.010961 10.346727 9.736229 8.728463 27 C 10.203122 11.171056 11.414714 10.762309 9.809451 28 C 10.436166 11.302934 11.375526 10.633695 9.759850 29 C 9.488970 10.292174 10.250901 9.440879 8.607175 30 C 8.163716 9.024843 9.053227 8.259837 7.358774 31 C 11.795124 12.613652 12.624029 11.864169 11.041697 32 H 5.005560 5.248923 5.513553 5.407296 5.112090 33 H 4.298768 5.443529 6.359315 6.229807 5.252067 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898283 2.685516 37 H 7.298831 8.492491 9.167846 8.784361 7.692206 38 H 9.029315 10.128614 10.602725 10.077420 9.028768 39 H 11.088545 12.080391 12.384002 11.772549 10.809212 40 H 9.900588 10.605972 10.423772 9.553104 8.808429 41 H 7.490954 8.284559 8.200067 7.335842 6.471750 42 H 4.057577 5.019979 5.112657 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433795 0.000000 24 C 3.537114 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033158 4.736673 3.022748 2.510185 1.401663 27 C 7.229221 5.992356 4.407371 3.779617 2.422798 28 C 7.421199 6.335052 5.220265 4.269945 2.798287 29 C 6.471814 5.546468 4.968244 3.758878 2.422719 30 C 5.106329 4.161622 3.791412 2.479558 1.402105 31 C 8.800374 7.748971 6.625304 5.700065 4.228426 32 H 6.612668 7.826214 9.879502 10.032858 11.374714 33 H 4.664094 5.294520 6.644903 7.241351 8.686903 34 H 3.877926 4.602577 6.254234 6.589418 7.958685 35 H 6.017406 7.071575 9.156907 8.892218 9.919494 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940844 38 H 6.219146 4.854646 2.718951 2.747662 2.166344 39 H 8.166645 6.883726 5.063788 4.656661 3.406818 40 H 6.950099 6.186251 5.913344 4.627141 3.406991 41 H 4.470021 3.766178 4.061769 2.666666 2.147617 42 H 2.704528 3.907149 6.125391 5.930427 7.121783 43 H 2.774475 3.498901 5.240915 5.406952 6.719440 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427398 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514769 13.762903 13.980269 12.975102 11.647444 33 H 9.542512 10.893583 11.451539 10.755943 9.386315 34 H 8.973006 10.252546 10.626300 9.791788 8.445575 35 H 11.171599 12.191727 12.097106 10.955522 9.814578 36 H 6.257552 7.326543 7.312981 6.216660 4.919301 37 H 2.892376 4.226071 5.273716 5.306892 4.315678 38 H 1.084938 2.130278 3.387308 3.874960 3.407012 39 H 2.148699 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324838 9.473208 9.583810 8.563356 7.278425 43 H 7.728757 8.978015 9.337697 8.526219 7.202071 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870289 4.163016 0.000000 34 H 12.012842 5.207628 3.827114 0.000000 35 H 13.300747 6.174459 7.348737 4.269267 0.000000 36 H 8.629069 6.802467 5.446031 4.514025 5.833238 37 H 6.606347 10.720660 7.257666 7.001224 10.079063 38 H 4.580097 12.516843 9.272401 8.892885 11.458254 39 H 2.671814 14.649733 11.612870 11.070340 13.162609 40 H 2.675402 13.315060 11.383900 10.304193 11.068597 41 H 4.599145 10.896263 8.953776 7.886436 8.947992 42 H 10.905726 4.580045 3.836975 4.518338 6.150423 43 H 10.711539 5.130924 2.772920 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615596 2.223473 0.000000 39 H 8.329289 4.671252 2.453896 0.000000 40 H 6.537300 6.331602 4.959601 4.303347 0.000000 41 H 4.105438 4.795777 4.299968 4.959029 2.482000 42 H 2.687251 7.101646 8.496480 10.406114 8.900119 43 H 3.322581 6.073728 7.688741 9.800041 9.057621 41 42 43 41 H 0.000000 42 H 6.537979 0.000000 43 H 6.687943 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156150 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349316645 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000049 0.000028 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2163 1864. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3195 1093. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000329 -0.000000038 -0.000000016 2 9 -0.000000749 -0.000000162 0.000000380 3 9 -0.000000544 0.000000170 -0.000000017 4 8 -0.000000121 0.000000041 -0.000000120 5 1 -0.000000037 0.000000010 0.000000038 6 7 -0.000000684 0.000000464 -0.000000504 7 7 -0.000000604 0.000000389 -0.000000356 8 7 -0.000000588 0.000000346 -0.000000381 9 7 0.000000212 -0.000000098 0.000000118 10 7 0.000001127 -0.000000419 0.000000370 11 6 -0.000000774 0.000000394 -0.000000448 12 6 -0.000000240 0.000000407 -0.000000418 13 6 -0.000000310 0.000000277 -0.000000350 14 6 -0.000000220 0.000000134 -0.000000223 15 6 -0.000000469 -0.000000115 0.000000028 16 6 -0.000000551 0.000000027 0.000000055 17 6 -0.000000672 -0.000000234 0.000000328 18 6 -0.000000918 -0.000000193 0.000000228 19 6 -0.000000810 0.000000134 0.000000216 20 6 -0.000000645 0.000000018 0.000000053 21 6 -0.000000086 0.000000068 -0.000000095 22 6 0.000000161 -0.000000066 0.000000103 23 6 0.000000615 -0.000000030 -0.000000009 24 6 0.000000499 -0.000000133 0.000000068 25 6 0.000000628 -0.000000186 0.000000115 26 6 0.000000902 -0.000000208 0.000000108 27 6 0.000001005 -0.000000273 0.000000183 28 6 0.000000896 -0.000000333 0.000000240 29 6 0.000000652 -0.000000259 0.000000239 30 6 0.000000506 -0.000000232 0.000000171 31 6 0.000001031 -0.000000378 0.000000275 32 1 -0.000000979 0.000000473 -0.000000443 33 1 -0.000000215 0.000000364 -0.000000417 34 1 -0.000000405 -0.000000013 0.000000145 35 1 -0.000001065 -0.000000158 0.000000395 36 1 -0.000000208 0.000000119 -0.000000030 37 1 0.000000787 -0.000000073 -0.000000008 38 1 0.000000969 -0.000000179 0.000000095 39 1 0.000001200 -0.000000308 0.000000184 40 1 0.000000556 -0.000000279 0.000000278 41 1 0.000000331 -0.000000170 0.000000186 42 1 -0.000000382 0.000000352 -0.000000344 43 1 -0.000000134 0.000000352 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001200 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000033 Search for a local minimum. Step number 168 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -6.46D-10 DEPred=-1.03D-11 R= 6.30D+01 Trust test= 6.30D+01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.75363900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10037 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08221 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98403 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00001 -0.00001 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10561 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10156 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06301 -0.00000 0.00000 -0.00006 -0.00006 -3.06307 D80 0.07797 -0.00000 0.00000 -0.00006 -0.00006 0.07792 D81 0.09107 -0.00000 0.00000 -0.00006 -0.00006 0.09101 D82 -3.05113 -0.00000 0.00000 -0.00006 -0.00006 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00001 0.00001 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.069491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184803 5.343187 7.723525 2 9 0 -0.332776 7.422834 1.451168 3 9 0 2.956454 10.172031 4.812074 4 8 0 2.719897 5.928276 5.038333 5 1 0 1.770030 5.751497 5.008543 6 7 0 5.165565 6.084201 1.616188 7 7 0 4.921300 8.146244 2.518976 8 7 0 4.750162 7.190528 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100704 9.169687 15.948711 11 6 0 5.167457 7.431753 1.436021 12 6 0 4.895174 5.971178 2.902124 13 6 0 4.418461 7.541084 4.817351 14 6 0 2.919769 7.320821 5.137692 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406615 3.225047 17 6 0 0.443661 8.112373 2.303407 18 6 0 0.410585 9.510695 2.296938 19 6 0 1.250623 10.169610 3.163458 20 6 0 2.056178 9.500035 4.038300 21 6 0 2.568447 7.838159 6.474820 22 6 0 2.205177 7.114603 7.599464 23 6 0 1.744226 5.491290 9.353241 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086586 6.428556 12.150747 27 6 0 0.735332 6.902411 13.404881 28 6 0 0.556608 8.278248 13.604547 29 6 0 0.734900 9.169366 12.537026 30 6 0 1.085696 8.685215 11.287149 31 6 0 0.194127 8.770669 14.897385 32 1 0 5.361688 7.901451 0.481393 33 1 0 4.795017 5.055300 3.466189 34 1 0 1.195820 6.324222 3.179037 35 1 0 -0.316389 10.018551 1.665168 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577284 4.609405 9.956270 38 1 0 1.227730 5.360877 12.019494 39 1 0 0.600371 6.214920 14.232780 40 1 0 0.596798 10.233726 12.693957 41 1 0 1.225639 9.366191 10.455148 42 1 0 4.677846 8.588591 4.957665 43 1 0 5.001612 6.923053 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776667 4.457586 4.581192 0.966635 0.000000 6 N 6.836198 5.661354 5.639523 4.209120 4.811281 7 N 6.514052 5.410070 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864654 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229005 10 N 9.355177 14.604250 11.592049 11.725992 11.613395 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616408 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787518 2.498044 17 C 6.330691 1.343365 4.104842 4.175087 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830369 19 C 6.705315 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672376 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395687 6.633327 4.445370 4.352559 24 C 2.561587 8.533873 6.094022 4.903810 4.849483 25 C 3.994698 9.757133 7.091415 6.362677 6.285008 26 C 4.688753 10.839011 8.447847 7.314671 7.206704 27 C 6.067121 12.012615 9.458336 8.653702 8.537780 28 C 6.771413 12.215865 9.308773 9.142331 9.041469 29 C 6.317567 11.273267 8.100340 8.406858 8.332549 30 C 5.007655 10.017593 6.901952 7.022750 6.963900 31 C 8.196018 13.523869 10.550249 10.566911 10.458875 32 H 8.311786 5.796246 5.449357 5.624784 6.165825 33 H 5.002100 5.996648 5.601130 2.745878 3.466135 34 H 4.753197 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159719 7.701147 5.218341 5.081488 38 H 4.401324 10.880090 8.836435 7.161362 7.042734 39 H 6.755793 12.872428 10.486159 9.439936 9.309640 40 H 7.151526 11.626070 8.227749 9.036206 8.973986 41 H 4.956443 9.342213 5.957296 6.587408 6.559564 42 H 4.939423 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948120 6.042041 0.000000 10 N 15.578031 14.374483 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577735 12.911364 17 C 5.184798 4.482953 4.553413 6.620052 13.697028 18 C 5.900349 4.717794 5.056474 6.861015 13.665600 19 C 5.866122 4.240665 4.605396 6.137523 12.895295 20 C 5.215635 3.514260 3.595241 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343189 8.376692 2.437962 5.390933 26 C 11.301929 10.508402 9.462064 3.719419 4.831976 27 C 12.620211 11.729125 10.728540 4.859947 3.508643 28 C 13.029854 11.914607 11.030861 5.061413 2.592649 29 C 12.182517 10.905689 10.120754 4.213867 3.512525 30 C 10.813792 9.585573 8.770742 2.828772 4.834504 31 C 14.433382 13.265033 12.412373 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273054 4.199363 3.669169 5.785431 13.146947 35 H 6.747839 5.627425 6.073652 7.770592 14.310370 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147131 10.566957 9.435003 4.079185 5.631210 39 H 13.417767 12.633829 11.585522 5.824472 3.488062 40 H 12.681055 11.251184 10.572444 4.851354 3.494584 41 H 10.218693 8.839062 8.129403 2.461587 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998972 43 H 3.981911 3.228107 2.077921 4.571244 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332063 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563214 1.569858 0.000000 16 C 4.348235 3.973242 3.589398 2.570623 1.398610 17 C 4.850757 4.975856 4.737650 3.845886 2.404916 18 C 5.262224 5.745082 5.127857 4.377378 2.807529 19 C 5.081485 5.565777 4.436182 3.846978 2.400049 20 C 4.552989 4.669436 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195531 5.650441 4.743410 5.855085 24 C 9.039274 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509355 10.012570 8.131286 7.303399 8.254856 27 C 12.774096 11.334874 9.365843 8.561147 9.447977 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971217 8.707083 7.933530 8.578062 30 C 10.736696 9.601393 7.367133 6.560580 7.248411 31 C 14.413016 13.184206 10.998362 10.236347 10.948521 32 H 1.081507 3.131058 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178598 34 H 4.476453 3.726465 3.814478 2.793124 2.177823 35 H 6.067668 6.713544 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672325 37 H 9.666934 7.913519 6.563194 5.689704 6.816542 38 H 11.481283 9.846271 8.173429 7.352794 8.398449 39 H 13.641700 12.119756 10.246308 9.451097 10.383326 40 H 12.469286 11.511965 9.159495 8.424864 8.945172 41 H 10.031182 9.057580 6.731261 5.943816 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689413 4.990836 4.258807 2.993473 22 C 4.496929 5.669806 6.089220 5.470136 4.288866 23 C 6.443187 7.632936 8.229558 7.774556 6.664529 24 C 6.548689 7.633808 7.999287 7.380096 6.304283 25 C 7.851817 8.847344 9.090756 8.413259 7.412850 26 C 8.979900 10.010929 10.346695 9.736208 8.728453 27 C 10.203100 11.171025 11.414683 10.762288 9.809440 28 C 10.436158 11.302922 11.375512 10.633684 9.759844 29 C 9.488976 10.292182 10.250906 9.440880 8.607174 30 C 8.163724 9.024853 9.053236 8.259841 7.358775 31 C 11.795116 12.613640 12.624015 11.864159 11.041691 32 H 5.005561 5.248925 5.513556 5.407299 5.112090 33 H 4.298772 5.443533 6.359319 6.229810 5.252069 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298821 8.492479 9.167834 8.784353 7.692201 38 H 9.029280 10.128566 10.602679 10.077391 9.028755 39 H 11.088514 12.080349 12.383960 11.772522 10.809198 40 H 9.900604 10.605994 10.423792 9.553114 8.808432 41 H 7.490978 8.284590 8.200096 7.335860 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736675 3.022747 2.510185 1.401663 27 C 7.229224 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294521 6.644907 7.241356 8.686907 34 H 3.877924 4.602572 6.254224 6.589410 7.958676 35 H 6.017403 7.071568 9.156893 8.892205 9.919479 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704529 3.907152 6.125397 5.930434 7.121789 43 H 2.774476 3.498905 5.240924 5.406961 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762914 13.980270 12.975094 11.647436 33 H 9.542528 10.893597 11.451542 10.755936 9.386307 34 H 8.972981 10.252523 10.626291 9.791794 8.445584 35 H 11.171561 12.191690 12.097089 10.955529 9.814588 36 H 6.257557 7.326546 7.312980 6.216655 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324862 9.473230 9.583814 8.563342 7.278410 43 H 7.728787 8.978041 9.337703 8.526204 7.202054 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012834 5.207629 3.827119 0.000000 35 H 13.300730 6.174463 7.348742 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001213 10.079049 38 H 4.580096 12.516865 9.272429 8.892847 11.458198 39 H 2.671814 14.649750 11.612891 11.070308 13.162557 40 H 2.675402 13.315044 11.383885 10.304210 11.068622 41 H 4.599145 10.896245 8.953758 7.886460 8.948026 42 H 10.905730 4.580045 3.836974 4.518339 6.150423 43 H 10.711545 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615606 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537291 6.331608 4.959601 4.303347 0.000000 41 H 4.105426 4.795784 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496521 10.406146 8.900092 43 H 3.322580 6.073736 7.688792 9.800080 9.057592 41 42 43 41 H 0.000000 42 H 6.537944 0.000000 43 H 6.687904 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350701079 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000049 -0.000029 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1001. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3340 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1001. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2834 1251. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000409 0.000000017 -0.000000036 2 9 -0.000000788 -0.000000188 0.000000338 3 9 -0.000000623 0.000000116 -0.000000094 4 8 -0.000000066 0.000000145 -0.000000091 5 1 -0.000000071 -0.000000010 0.000000010 6 7 -0.000000492 0.000000438 -0.000000424 7 7 -0.000000810 0.000000396 -0.000000399 8 7 -0.000000316 0.000000360 -0.000000368 9 7 0.000000278 -0.000000072 0.000000027 10 7 0.000001133 -0.000000426 0.000000346 11 6 -0.000000771 0.000000447 -0.000000457 12 6 -0.000000582 0.000000365 -0.000000417 13 6 -0.000000246 0.000000286 -0.000000310 14 6 -0.000000230 0.000000030 -0.000000043 15 6 -0.000000485 0.000000150 0.000000011 16 6 -0.000000498 -0.000000062 0.000000175 17 6 -0.000000752 -0.000000066 0.000000238 18 6 -0.000000910 -0.000000141 0.000000285 19 6 -0.000000821 -0.000000006 0.000000176 20 6 -0.000000590 -0.000000005 0.000000077 21 6 -0.000000096 0.000000044 0.000000006 22 6 0.000000133 0.000000023 -0.000000117 23 6 0.000000562 -0.000000118 0.000000035 24 6 0.000000494 -0.000000086 0.000000025 25 6 0.000000647 -0.000000178 0.000000125 26 6 0.000000879 -0.000000218 0.000000156 27 6 0.000001035 -0.000000277 0.000000200 28 6 0.000000889 -0.000000291 0.000000248 29 6 0.000000615 -0.000000279 0.000000237 30 6 0.000000511 -0.000000191 0.000000182 31 6 0.000001020 -0.000000366 0.000000319 32 1 -0.000000953 0.000000489 -0.000000469 33 1 -0.000000212 0.000000359 -0.000000442 34 1 -0.000000390 -0.000000051 0.000000093 35 1 -0.000001019 -0.000000180 0.000000396 36 1 -0.000000178 0.000000011 -0.000000040 37 1 0.000000776 -0.000000142 0.000000045 38 1 0.000001001 -0.000000205 0.000000093 39 1 0.000001220 -0.000000308 0.000000206 40 1 0.000000535 -0.000000292 0.000000276 41 1 0.000000305 -0.000000175 0.000000161 42 1 -0.000000406 0.000000307 -0.000000344 43 1 -0.000000135 0.000000351 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001220 RMS 0.000000432 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 0.000000021 Search for a local minimum. Step number 169 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 6.16D-10 DEPred=-1.07D-11 R=-5.76D+01 Trust test=-5.76D+01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-8.65276154D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 0.00000 0.00000 -0.00000 -0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00281 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10561 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00003 0.00003 -3.06304 D80 0.07792 0.00000 0.00000 0.00003 0.00003 0.07795 D81 0.09101 0.00000 0.00000 0.00004 0.00004 0.09104 D82 -3.05119 0.00000 0.00000 0.00004 0.00004 -3.05115 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.197101D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184792 5.343186 7.723523 2 9 0 -0.332771 7.422852 1.451159 3 9 0 2.956463 10.172030 4.812077 4 8 0 2.719885 5.928275 5.038332 5 1 0 1.770018 5.751501 5.008540 6 7 0 5.165561 6.084194 1.616190 7 7 0 4.921305 8.146237 2.518981 8 7 0 4.750160 7.190520 3.460050 9 7 0 1.883255 7.714276 8.752760 10 7 0 -0.100700 9.169685 15.948714 11 6 0 5.167460 7.431746 1.436026 12 6 0 4.895165 5.971171 2.902125 13 6 0 4.418458 7.541075 4.817354 14 6 0 2.919764 7.320820 5.137692 15 6 0 2.017160 8.107179 4.122114 16 6 0 1.204390 7.406624 3.225043 17 6 0 0.443668 8.112386 2.303401 18 6 0 0.410599 9.510708 2.296933 19 6 0 1.250637 10.169618 3.163456 20 6 0 2.056186 9.500039 4.038300 21 6 0 2.568443 7.838158 6.474820 22 6 0 2.205170 7.114602 7.599463 23 6 0 1.744218 5.491290 9.353240 24 6 0 1.633762 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076050 26 6 0 1.086625 6.428560 12.150757 27 6 0 0.735372 6.902413 13.404891 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734863 9.169362 12.537018 30 6 0 1.085657 8.685211 11.287141 31 6 0 0.194130 8.770668 14.897388 32 1 0 5.361697 7.901445 0.481398 33 1 0 4.795002 5.055292 3.466188 34 1 0 1.195816 6.324231 3.179031 35 1 0 -0.316370 10.018569 1.665160 36 1 0 2.580951 8.914991 6.606244 37 1 0 1.577272 4.609406 9.956269 38 1 0 1.227803 5.360883 12.019511 39 1 0 0.600444 6.214925 14.232798 40 1 0 0.596730 10.233719 12.693942 41 1 0 1.225571 9.366185 10.455133 42 1 0 4.677848 8.588581 4.957670 43 1 0 5.001605 6.923040 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071470 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776670 4.457587 4.581192 0.966635 0.000000 6 N 6.836198 5.661351 5.639523 4.209121 4.811282 7 N 6.514051 5.410068 3.636308 4.014067 4.675817 8 N 5.307632 5.470448 3.732925 2.864655 3.653743 9 N 2.602368 7.636038 4.766688 4.205559 4.229006 10 N 9.355177 14.604259 11.592050 11.725992 11.613397 11 C 7.265743 5.500259 4.878052 4.607348 5.208521 12 C 5.566540 5.616404 5.005367 3.049108 3.775153 13 C 4.273851 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542897 3.622771 2.371065 2.465948 2.529040 16 C 5.045324 2.347293 3.638119 2.787519 2.498045 17 C 6.330696 1.343365 4.104842 4.175088 3.827631 18 C 7.068514 2.372146 3.639330 5.067731 4.830370 19 C 6.705319 3.603313 2.372298 4.864446 4.815999 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672376 22 C 1.775872 6.658663 4.204976 2.869093 2.959778 23 C 1.694703 8.395695 6.633327 4.445370 4.352563 24 C 2.561587 8.533881 6.094021 4.903810 4.849485 25 C 3.994698 9.757142 7.091415 6.362677 6.285010 26 C 4.688753 10.839036 8.447845 7.314671 7.206713 27 C 6.067120 12.012639 9.458334 8.653702 8.537787 28 C 6.771412 12.215874 9.308774 9.142330 9.041470 29 C 6.317567 11.273261 8.100344 8.406858 8.332545 30 C 5.007654 10.017585 6.901956 7.022749 6.963895 31 C 8.196017 13.523878 10.550251 10.566911 10.458877 32 H 8.311786 5.796245 5.449357 5.624785 6.165827 33 H 5.002098 5.996643 5.601130 2.745878 3.466134 34 H 4.753202 2.555207 4.535667 2.436507 2.001207 35 H 8.051011 2.604575 4.542915 6.109635 5.808534 36 H 3.763383 6.106648 2.222653 3.376111 3.635648 37 H 2.427481 9.159728 7.701147 5.218341 5.081492 38 H 4.401324 10.880127 8.836430 7.161362 7.042748 39 H 6.755793 12.872461 10.486156 9.439937 9.309651 40 H 7.151526 11.626053 8.227754 9.036205 8.973979 41 H 4.956442 9.342190 5.957302 6.587407 6.559553 42 H 4.939419 6.225820 2.343432 3.304141 4.062891 43 H 3.918029 6.718728 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948118 6.042039 0.000000 10 N 15.578030 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536797 12 C 1.318908 2.208709 1.348748 6.807345 14.331875 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957681 4.649214 12.061622 16 C 4.475278 3.854998 3.560114 5.577739 12.911369 17 C 5.184795 4.482951 4.553411 6.620056 13.697036 18 C 5.900346 4.717791 5.056472 6.861020 13.665609 19 C 5.866119 4.240662 4.605394 6.137527 12.895302 20 C 5.215633 3.514259 3.595239 5.044303 12.108644 21 C 5.781670 4.612975 3.777322 2.381982 9.932369 22 C 6.754644 5.852602 4.859781 1.339154 8.902269 23 C 8.480512 7.990603 6.830282 2.306854 7.773969 24 C 8.884562 8.037237 7.014760 1.343506 6.862568 25 C 10.305959 9.343187 8.376689 2.437962 5.390933 26 C 11.301921 10.508392 9.462053 3.719418 4.831976 27 C 12.620204 11.729117 10.728531 4.859946 3.508643 28 C 13.029853 11.914605 11.030860 5.061413 2.592649 29 C 12.182522 10.905694 10.120759 4.213869 3.512525 30 C 10.813797 9.585578 8.770748 2.828774 4.834504 31 C 14.433381 13.265031 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273052 4.199362 3.669168 5.785434 13.146952 35 H 6.747835 5.627421 6.073649 7.770598 14.310382 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198247 8.888475 7.676602 3.343991 7.714994 38 H 11.147117 10.566940 9.434984 4.079183 5.631210 39 H 13.417756 12.633816 11.585509 5.824471 3.488062 40 H 12.681064 11.251194 10.572455 4.851356 3.494584 41 H 10.218704 8.839074 8.129417 2.461590 5.654825 42 H 4.204201 2.490410 2.050041 4.793420 11.998969 43 H 3.981910 3.228107 2.077921 4.571242 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521894 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850755 4.975852 4.737649 3.845886 2.404916 18 C 5.262222 5.745078 5.127857 4.377378 2.807529 19 C 5.081482 5.565774 4.436181 3.846979 2.400049 20 C 4.552987 4.669433 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580594 2.571670 3.621121 23 C 8.841168 7.195529 5.650438 4.743410 5.855089 24 C 9.039273 7.619397 5.695111 4.798117 5.768094 25 C 10.400923 9.043796 7.012341 6.164793 7.039776 26 C 11.509347 10.012561 8.131273 7.303397 8.254864 27 C 12.774089 11.334866 9.365832 8.561145 9.447984 28 C 13.040302 11.776568 9.626635 8.842445 9.595783 29 C 12.078877 10.971222 8.707090 7.933532 8.578062 30 C 10.736702 9.601399 7.367140 6.560581 7.248409 31 C 14.413015 13.184204 10.998360 10.236347 10.948524 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178595 34 H 4.476452 3.726462 3.814477 2.793124 2.177823 35 H 6.067664 6.713539 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672326 37 H 9.666933 7.913518 6.563191 5.689704 6.816545 38 H 11.481269 9.846254 8.173407 7.352789 8.398459 39 H 13.641689 12.119744 10.246292 9.451095 10.383335 40 H 12.469295 11.511974 9.159508 8.424867 8.945169 41 H 10.031193 9.057592 6.731278 5.943819 6.505293 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990838 4.258808 2.993474 22 C 4.496931 5.669810 6.089223 5.470138 4.288868 23 C 6.443193 7.632943 8.229565 7.774562 6.664532 24 C 6.548694 7.633814 7.999294 7.380101 6.304285 25 C 7.851822 8.847351 9.090764 8.413264 7.412853 26 C 8.979914 10.010949 10.346715 9.736221 8.728459 27 C 10.203114 11.171044 11.414702 10.762301 9.809447 28 C 10.436163 11.302930 11.375521 10.633691 9.759848 29 C 9.488972 10.292178 10.250903 9.440880 8.607175 30 C 8.163719 9.024847 9.053231 8.259839 7.358775 31 C 11.795121 12.613648 12.624024 11.864165 11.041695 32 H 5.005561 5.248924 5.513553 5.407296 5.112089 33 H 4.298768 5.443529 6.359315 6.229807 5.252067 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898283 2.685516 37 H 7.298827 8.492486 9.167842 8.784358 7.692204 38 H 9.029301 10.128595 10.602707 10.077408 9.028763 39 H 11.088533 12.080375 12.383986 11.772539 10.809206 40 H 9.900595 10.605981 10.423780 9.553108 8.808430 41 H 7.490963 8.284571 8.200079 7.335849 6.471753 42 H 4.057577 5.019979 5.112657 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433795 0.000000 24 C 3.537115 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736674 3.022748 2.510185 1.401663 27 C 7.229222 5.992356 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220265 4.269945 2.798287 29 C 6.471813 5.546467 4.968245 3.758878 2.422719 30 C 5.106328 4.161621 3.791413 2.479558 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228426 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664095 5.294521 6.644905 7.241354 8.686905 34 H 3.877925 4.602575 6.254230 6.589415 7.958682 35 H 6.017405 7.071572 9.156902 8.892213 9.919489 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219148 4.854647 2.718950 2.747662 2.166344 39 H 8.166647 6.883727 5.063788 4.656661 3.406818 40 H 6.950097 6.186250 5.913345 4.627141 3.406991 41 H 4.470018 3.766177 4.061770 2.666666 2.147617 42 H 2.704528 3.907150 6.125393 5.930429 7.121785 43 H 2.774475 3.498902 5.240919 5.406956 6.719443 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514774 13.762907 13.980269 12.975098 11.647441 33 H 9.542519 10.893589 11.451540 10.755941 9.386312 34 H 8.972997 10.252537 10.626297 9.791791 8.445579 35 H 11.171585 12.191713 12.097100 10.955526 9.814583 36 H 6.257554 7.326544 7.312980 6.216658 4.919299 37 H 2.892375 4.226071 5.273717 5.306893 4.315680 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324847 9.473216 9.583811 8.563350 7.278418 43 H 7.728769 8.978025 9.337700 8.526213 7.202065 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012839 5.207629 3.827115 0.000000 35 H 13.300741 6.174460 7.348737 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833237 37 H 6.606348 10.720661 7.257668 7.001220 10.079058 38 H 4.580096 12.516852 9.272412 8.892870 11.458232 39 H 2.671814 14.649739 11.612879 11.070328 13.162589 40 H 2.675402 13.315053 11.383894 10.304200 11.068608 41 H 4.599145 10.896255 8.953769 7.886445 8.948006 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711542 5.130924 2.772921 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615600 2.223469 0.000000 39 H 8.329291 4.671251 2.453896 0.000000 40 H 6.537297 6.331605 4.959601 4.303347 0.000000 41 H 4.105433 4.795780 4.299968 4.959029 2.482000 42 H 2.687251 7.101648 8.496496 10.406126 8.900108 43 H 3.322581 6.073731 7.688761 9.800057 9.057610 41 42 43 41 H 0.000000 42 H 6.537965 0.000000 43 H 6.687927 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156150 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350124712 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000030 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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3265 264. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1957 1840. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000037 -0.000000018 2 9 -0.000000763 -0.000000179 0.000000370 3 9 -0.000000569 0.000000141 -0.000000048 4 8 -0.000000074 0.000000069 -0.000000131 5 1 -0.000000094 -0.000000018 0.000000029 6 7 -0.000000679 0.000000436 -0.000000487 7 7 -0.000000611 0.000000407 -0.000000395 8 7 -0.000000555 0.000000351 -0.000000387 9 7 0.000000230 -0.000000071 0.000000062 10 7 0.000001128 -0.000000419 0.000000365 11 6 -0.000000779 0.000000428 -0.000000416 12 6 -0.000000254 0.000000379 -0.000000445 13 6 -0.000000349 0.000000302 -0.000000338 14 6 -0.000000219 0.000000199 -0.000000148 15 6 -0.000000408 -0.000000065 0.000000076 16 6 -0.000000521 -0.000000045 0.000000116 17 6 -0.000000732 -0.000000108 0.000000244 18 6 -0.000000863 -0.000000101 0.000000294 19 6 -0.000000869 -0.000000014 0.000000156 20 6 -0.000000652 0.000000068 0.000000047 21 6 -0.000000090 0.000000053 -0.000000097 22 6 0.000000168 -0.000000024 0.000000058 23 6 0.000000612 -0.000000064 0.000000004 24 6 0.000000503 -0.000000150 0.000000078 25 6 0.000000623 -0.000000190 0.000000125 26 6 0.000000898 -0.000000216 0.000000110 27 6 0.000001004 -0.000000296 0.000000179 28 6 0.000000890 -0.000000308 0.000000254 29 6 0.000000658 -0.000000249 0.000000232 30 6 0.000000513 -0.000000214 0.000000171 31 6 0.000001025 -0.000000372 0.000000299 32 1 -0.000000975 0.000000472 -0.000000449 33 1 -0.000000213 0.000000357 -0.000000416 34 1 -0.000000402 -0.000000049 0.000000132 35 1 -0.000001033 -0.000000185 0.000000416 36 1 -0.000000205 0.000000082 -0.000000035 37 1 0.000000779 -0.000000090 0.000000007 38 1 0.000000979 -0.000000188 0.000000097 39 1 0.000001208 -0.000000315 0.000000199 40 1 0.000000544 -0.000000274 0.000000276 41 1 0.000000320 -0.000000167 0.000000176 42 1 -0.000000386 0.000000332 -0.000000346 43 1 -0.000000121 0.000000336 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001208 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000019 Search for a local minimum. Step number 170 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 3.41D-11 DEPred=-4.20D-12 R=-8.13D+00 Trust test=-8.13D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-6.96643990D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 -0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10561 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06304 -0.00000 0.00000 -0.00003 -0.00003 -3.06307 D80 0.07795 -0.00000 0.00000 -0.00003 -0.00003 0.07792 D81 0.09104 -0.00000 0.00000 -0.00004 -0.00004 0.09101 D82 -3.05115 -0.00000 0.00000 -0.00004 -0.00004 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.024769D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184802 5.343186 7.723525 2 9 0 -0.332776 7.422834 1.451168 3 9 0 2.956453 10.172031 4.812075 4 8 0 2.719896 5.928275 5.038333 5 1 0 1.770030 5.751497 5.008542 6 7 0 5.165565 6.084201 1.616188 7 7 0 4.921300 8.146244 2.518976 8 7 0 4.750162 7.190528 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100704 9.169687 15.948712 11 6 0 5.167457 7.431753 1.436022 12 6 0 4.895174 5.971179 2.902124 13 6 0 4.418461 7.541084 4.817351 14 6 0 2.919769 7.320821 5.137692 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406615 3.225047 17 6 0 0.443661 8.112373 2.303406 18 6 0 0.410585 9.510695 2.296938 19 6 0 1.250623 10.169610 3.163458 20 6 0 2.056177 9.500035 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744226 5.491290 9.353241 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086586 6.428556 12.150747 27 6 0 0.735332 6.902411 13.404881 28 6 0 0.556608 8.278248 13.604548 29 6 0 0.734901 9.169366 12.537026 30 6 0 1.085696 8.685215 11.287149 31 6 0 0.194127 8.770669 14.897385 32 1 0 5.361689 7.901451 0.481393 33 1 0 4.795017 5.055300 3.466189 34 1 0 1.195820 6.324222 3.179037 35 1 0 -0.316389 10.018551 1.665168 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577284 4.609405 9.956270 38 1 0 1.227730 5.360877 12.019494 39 1 0 0.600371 6.214920 14.232780 40 1 0 0.596798 10.233726 12.693957 41 1 0 1.225639 9.366191 10.455148 42 1 0 4.677846 8.588591 4.957665 43 1 0 5.001612 6.923053 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776667 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811280 7 N 6.514053 5.410070 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864654 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229006 10 N 9.355177 14.604250 11.592048 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616408 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787518 2.498044 17 C 6.330691 1.343365 4.104842 4.175087 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830369 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395687 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094022 4.903810 4.849484 25 C 3.994698 9.757133 7.091415 6.362677 6.285008 26 C 4.688753 10.839012 8.447847 7.314671 7.206705 27 C 6.067121 12.012616 9.458336 8.653702 8.537781 28 C 6.771413 12.215866 9.308773 9.142331 9.041469 29 C 6.317567 11.273267 8.100340 8.406858 8.332550 30 C 5.007655 10.017594 6.901952 7.022750 6.963900 31 C 8.196018 13.523870 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165825 33 H 5.002100 5.996648 5.601130 2.745878 3.466134 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159720 7.701147 5.218341 5.081489 38 H 4.401324 10.880090 8.836435 7.161362 7.042735 39 H 6.755793 12.872429 10.486159 9.439936 9.309641 40 H 7.151526 11.626071 8.227748 9.036206 8.973987 41 H 4.956443 9.342213 5.957296 6.587408 6.559564 42 H 4.939423 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374483 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577736 12.911365 17 C 5.184798 4.482953 4.553413 6.620052 13.697029 18 C 5.900349 4.717794 5.056474 6.861015 13.665600 19 C 5.866122 4.240665 4.605396 6.137523 12.895295 20 C 5.215635 3.514260 3.595241 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343189 8.376691 2.437962 5.390933 26 C 11.301929 10.508401 9.462064 3.719419 4.831976 27 C 12.620211 11.729125 10.728540 4.859947 3.508643 28 C 13.029854 11.914607 11.030861 5.061413 2.592649 29 C 12.182517 10.905688 10.120754 4.213867 3.512525 30 C 10.813792 9.585573 8.770742 2.828772 4.834504 31 C 14.433382 13.265033 12.412373 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785431 13.146948 35 H 6.747839 5.627425 6.073652 7.770592 14.310371 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147131 10.566957 9.435003 4.079185 5.631210 39 H 13.417767 12.633829 11.585522 5.824472 3.488062 40 H 12.681055 11.251183 10.572443 4.851354 3.494584 41 H 10.218693 8.839061 8.129403 2.461587 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998971 43 H 3.981911 3.228107 2.077921 4.571244 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563214 1.569858 0.000000 16 C 4.348235 3.973242 3.589398 2.570623 1.398610 17 C 4.850757 4.975856 4.737650 3.845886 2.404916 18 C 5.262224 5.745082 5.127858 4.377378 2.807529 19 C 5.081484 5.565777 4.436182 3.846978 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195532 5.650441 4.743410 5.855085 24 C 9.039274 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509355 10.012570 8.131286 7.303399 8.254857 27 C 12.774096 11.334874 9.365843 8.561147 9.447977 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971217 8.707083 7.933530 8.578063 30 C 10.736696 9.601393 7.367132 6.560580 7.248411 31 C 14.413016 13.184206 10.998362 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476453 3.726465 3.814478 2.793124 2.177823 35 H 6.067668 6.713544 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563194 5.689704 6.816542 38 H 11.481283 9.846271 8.173428 7.352794 8.398449 39 H 13.641700 12.119756 10.246307 9.451097 10.383326 40 H 12.469285 11.511964 9.159495 8.424864 8.945172 41 H 10.031182 9.057580 6.731261 5.943816 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689413 4.990836 4.258807 2.993473 22 C 4.496929 5.669806 6.089220 5.470136 4.288867 23 C 6.443187 7.632936 8.229558 7.774557 6.664529 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851817 8.847344 9.090757 8.413259 7.412850 26 C 8.979900 10.010929 10.346696 9.736208 8.728453 27 C 10.203100 11.171026 11.414684 10.762288 9.809440 28 C 10.436158 11.302923 11.375513 10.633685 9.759844 29 C 9.488976 10.292182 10.250907 9.440880 8.607174 30 C 8.163724 9.024853 9.053236 8.259841 7.358775 31 C 11.795116 12.613641 12.624016 11.864159 11.041691 32 H 5.005561 5.248925 5.513556 5.407299 5.112090 33 H 4.298772 5.443533 6.359319 6.229810 5.252069 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298822 8.492479 9.167835 8.784353 7.692201 38 H 9.029280 10.128566 10.602680 10.077391 9.028755 39 H 11.088515 12.080349 12.383960 11.772522 10.809198 40 H 9.900605 10.605995 10.423792 9.553114 8.808432 41 H 7.490978 8.284590 8.200097 7.335860 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736675 3.022747 2.510185 1.401663 27 C 7.229223 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644907 7.241356 8.686907 34 H 3.877924 4.602573 6.254224 6.589410 7.958677 35 H 6.017403 7.071568 9.156894 8.892205 9.919479 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121789 43 H 2.774476 3.498905 5.240924 5.406961 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762914 13.980270 12.975094 11.647435 33 H 9.542528 10.893597 11.451542 10.755936 9.386307 34 H 8.972982 10.252523 10.626292 9.791795 8.445584 35 H 11.171561 12.191690 12.097089 10.955529 9.814588 36 H 6.257557 7.326546 7.312980 6.216654 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324862 9.473229 9.583814 8.563342 7.278409 43 H 7.728787 8.978041 9.337703 8.526204 7.202054 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012834 5.207629 3.827119 0.000000 35 H 13.300730 6.174463 7.348742 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001214 10.079049 38 H 4.580096 12.516865 9.272429 8.892847 11.458198 39 H 2.671814 14.649750 11.612891 11.070309 13.162558 40 H 2.675402 13.315044 11.383885 10.304210 11.068622 41 H 4.599145 10.896245 8.953758 7.886460 8.948026 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615606 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537291 6.331608 4.959601 4.303347 0.000000 41 H 4.105425 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496521 10.406145 8.900091 43 H 3.322580 6.073736 7.688792 9.800080 9.057592 41 42 43 41 H 0.000000 42 H 6.537944 0.000000 43 H 6.687904 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350561861 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000030 -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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2764. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1717 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2764. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2310 1614. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000402 0.000000002 -0.000000063 2 9 -0.000000772 -0.000000176 0.000000357 3 9 -0.000000615 0.000000119 -0.000000084 4 8 -0.000000085 0.000000120 -0.000000096 5 1 -0.000000050 0.000000002 0.000000017 6 7 -0.000000523 0.000000447 -0.000000437 7 7 -0.000000776 0.000000387 -0.000000397 8 7 -0.000000366 0.000000366 -0.000000357 9 7 0.000000270 -0.000000064 0.000000037 10 7 0.000001131 -0.000000424 0.000000353 11 6 -0.000000771 0.000000435 -0.000000452 12 6 -0.000000524 0.000000374 -0.000000429 13 6 -0.000000254 0.000000288 -0.000000320 14 6 -0.000000234 0.000000036 -0.000000079 15 6 -0.000000506 0.000000124 -0.000000010 16 6 -0.000000517 -0.000000038 0.000000143 17 6 -0.000000722 -0.000000107 0.000000269 18 6 -0.000000900 -0.000000136 0.000000286 19 6 -0.000000808 -0.000000040 0.000000195 20 6 -0.000000607 0.000000018 0.000000060 21 6 -0.000000091 0.000000052 -0.000000019 22 6 0.000000140 0.000000010 -0.000000079 23 6 0.000000570 -0.000000110 0.000000038 24 6 0.000000487 -0.000000083 0.000000044 25 6 0.000000645 -0.000000172 0.000000126 26 6 0.000000879 -0.000000215 0.000000155 27 6 0.000001028 -0.000000269 0.000000201 28 6 0.000000891 -0.000000301 0.000000245 29 6 0.000000620 -0.000000280 0.000000239 30 6 0.000000510 -0.000000194 0.000000182 31 6 0.000001024 -0.000000371 0.000000305 32 1 -0.000000958 0.000000485 -0.000000461 33 1 -0.000000214 0.000000359 -0.000000435 34 1 -0.000000391 -0.000000032 0.000000103 35 1 -0.000001031 -0.000000177 0.000000394 36 1 -0.000000183 0.000000032 -0.000000037 37 1 0.000000774 -0.000000146 0.000000047 38 1 0.000000998 -0.000000209 0.000000092 39 1 0.000001219 -0.000000307 0.000000202 40 1 0.000000537 -0.000000290 0.000000276 41 1 0.000000308 -0.000000174 0.000000163 42 1 -0.000000402 0.000000311 -0.000000344 43 1 -0.000000133 0.000000349 -0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001219 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000015 Search for a local minimum. Step number 171 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -4.96D-11 DEPred=-4.02D-12 R= 1.23D+01 Trust test= 1.23D+01 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.05245505D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 0.00000 0.00000 -0.00000 -0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10561 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00002 0.00002 -3.06305 D80 0.07792 0.00000 0.00000 0.00002 0.00002 0.07794 D81 0.09101 0.00000 0.00000 0.00002 0.00002 0.09103 D82 -3.05119 0.00000 0.00000 0.00002 0.00002 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.914288D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184795 5.343186 7.723524 2 9 0 -0.332772 7.422846 1.451162 3 9 0 2.956460 10.172030 4.812076 4 8 0 2.719889 5.928275 5.038332 5 1 0 1.770022 5.751500 5.008540 6 7 0 5.165563 6.084197 1.616189 7 7 0 4.921303 8.146239 2.518979 8 7 0 4.750160 7.190522 3.460050 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100701 9.169686 15.948713 11 6 0 5.167459 7.431749 1.436024 12 6 0 4.895168 5.971173 2.902125 13 6 0 4.418459 7.541078 4.817353 14 6 0 2.919766 7.320820 5.137692 15 6 0 2.017159 8.107177 4.122114 16 6 0 1.204390 7.406621 3.225044 17 6 0 0.443666 8.112382 2.303402 18 6 0 0.410595 9.510704 2.296934 19 6 0 1.250633 10.169615 3.163457 20 6 0 2.056183 9.500038 4.038300 21 6 0 2.568444 7.838158 6.474820 22 6 0 2.205172 7.114602 7.599463 23 6 0 1.744221 5.491289 9.353241 24 6 0 1.633762 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086612 6.428559 12.150754 27 6 0 0.735359 6.902412 13.404888 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734875 9.169363 12.537021 30 6 0 1.085670 8.685213 11.287143 31 6 0 0.194129 8.770668 14.897387 32 1 0 5.361695 7.901448 0.481397 33 1 0 4.795006 5.055294 3.466188 34 1 0 1.195817 6.324228 3.179033 35 1 0 -0.316376 10.018563 1.665162 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577276 4.609406 9.956269 38 1 0 1.227779 5.360881 12.019506 39 1 0 0.600420 6.214924 14.232792 40 1 0 0.596753 10.233721 12.693947 41 1 0 1.225593 9.366187 10.455138 42 1 0 4.677847 8.588584 4.957669 43 1 0 5.001607 6.923044 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071468 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836198 5.661351 5.639522 4.209121 4.811282 7 N 6.514052 5.410068 3.636307 4.014067 4.675817 8 N 5.307632 5.470448 3.732925 2.864655 3.653742 9 N 2.602368 7.636036 4.766688 4.205559 4.229006 10 N 9.355177 14.604256 11.592049 11.725992 11.613397 11 C 7.265744 5.500259 4.878051 4.607348 5.208520 12 C 5.566541 5.616404 5.005367 3.049108 3.775153 13 C 4.273852 5.824038 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045323 2.347293 3.638119 2.787519 2.498044 17 C 6.330695 1.343365 4.104842 4.175088 3.827631 18 C 7.068513 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395693 6.633327 4.445370 4.352562 24 C 2.561587 8.533879 6.094022 4.903810 4.849485 25 C 3.994698 9.757139 7.091415 6.362677 6.285010 26 C 4.688753 10.839028 8.447846 7.314671 7.206710 27 C 6.067120 12.012632 9.458335 8.653702 8.537785 28 C 6.771412 12.215872 9.308774 9.142330 9.041470 29 C 6.317567 11.273263 8.100342 8.406858 8.332547 30 C 5.007654 10.017588 6.901954 7.022750 6.963897 31 C 8.196017 13.523876 10.550250 10.566911 10.458877 32 H 8.311786 5.796245 5.449356 5.624785 6.165826 33 H 5.002099 5.996644 5.601130 2.745878 3.466134 34 H 4.753201 2.555207 4.535667 2.436507 2.001206 35 H 8.051009 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159726 7.701147 5.218341 5.081491 38 H 4.401324 10.880115 8.836432 7.161362 7.042744 39 H 6.755793 12.872451 10.486157 9.439936 9.309648 40 H 7.151526 11.626059 8.227752 9.036205 8.973982 41 H 4.956442 9.342198 5.957300 6.587407 6.559557 42 H 4.939420 6.225821 2.343432 3.304141 4.062891 43 H 3.918031 6.718728 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948118 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649214 12.061621 16 C 4.475278 3.854998 3.560115 5.577738 12.911368 17 C 5.184796 4.482952 4.553411 6.620055 13.697034 18 C 5.900346 4.717792 5.056472 6.861019 13.665606 19 C 5.866119 4.240663 4.605394 6.137526 12.895300 20 C 5.215633 3.514259 3.595239 5.044302 12.108643 21 C 5.781670 4.612975 3.777322 2.381982 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990603 6.830283 2.306854 7.773969 24 C 8.884562 8.037238 7.014761 1.343506 6.862568 25 C 10.305960 9.343187 8.376690 2.437962 5.390933 26 C 11.301924 10.508395 9.462057 3.719418 4.831976 27 C 12.620206 11.729119 10.728534 4.859947 3.508643 28 C 13.029853 11.914605 11.030860 5.061413 2.592649 29 C 12.182521 10.905692 10.120757 4.213868 3.512525 30 C 10.813795 9.585576 8.770746 2.828773 4.834504 31 C 14.433381 13.265031 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273052 4.199362 3.669168 5.785434 13.146951 35 H 6.747835 5.627422 6.073650 7.770596 14.310379 36 H 6.292397 4.772206 4.192588 2.556567 9.723059 37 H 9.198247 8.888475 7.676603 3.343991 7.714995 38 H 11.147122 10.566946 9.434990 4.079184 5.631210 39 H 13.417760 12.633820 11.585513 5.824472 3.488062 40 H 12.681061 11.251190 10.572451 4.851355 3.494584 41 H 10.218700 8.839070 8.129412 2.461589 5.654825 42 H 4.204201 2.490410 2.050041 4.793420 11.998969 43 H 3.981910 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850755 4.975853 4.737649 3.845886 2.404916 18 C 5.262222 5.745079 5.127857 4.377378 2.807529 19 C 5.081482 5.565774 4.436181 3.846979 2.400049 20 C 4.552987 4.669434 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580595 2.571670 3.621120 23 C 8.841168 7.195530 5.650439 4.743410 5.855088 24 C 9.039273 7.619398 5.695112 4.798117 5.768093 25 C 10.400923 9.043797 7.012342 6.164793 7.039775 26 C 11.509350 10.012564 8.131277 7.303397 8.254861 27 C 12.774091 11.334869 9.365836 8.561146 9.447982 28 C 13.040302 11.776568 9.626635 8.842445 9.595782 29 C 12.078875 10.971220 8.707087 7.933531 8.578062 30 C 10.736700 9.601397 7.367137 6.560581 7.248410 31 C 14.413015 13.184205 10.998361 10.236347 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726462 3.814478 2.793124 2.177823 35 H 6.067665 6.713540 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672326 37 H 9.666934 7.913519 6.563192 5.689704 6.816544 38 H 11.481274 9.846260 8.173414 7.352791 8.398456 39 H 13.641692 12.119748 10.246297 9.451095 10.383332 40 H 12.469291 11.511971 9.159503 8.424866 8.945170 41 H 10.031190 9.057588 6.731273 5.943818 6.505296 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496931 5.669809 6.089222 5.470138 4.288868 23 C 6.443191 7.632941 8.229563 7.774560 6.664531 24 C 6.548692 7.633812 7.999292 7.380099 6.304285 25 C 7.851821 8.847349 9.090762 8.413263 7.412852 26 C 8.979910 10.010943 10.346709 9.736217 8.728457 27 C 10.203109 11.171038 11.414696 10.762297 9.809445 28 C 10.436162 11.302928 11.375518 10.633689 9.759847 29 C 9.488974 10.292180 10.250905 9.440880 8.607175 30 C 8.163721 9.024849 9.053233 8.259840 7.358775 31 C 11.795120 12.613646 12.624022 11.864163 11.041694 32 H 5.005560 5.248924 5.513553 5.407296 5.112089 33 H 4.298769 5.443530 6.359315 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898283 2.685516 37 H 7.298825 8.492484 9.167840 8.784357 7.692204 38 H 9.029294 10.128586 10.602698 10.077403 9.028761 39 H 11.088527 12.080367 12.383978 11.772534 10.809204 40 H 9.900598 10.605986 10.423785 9.553110 8.808431 41 H 7.490968 8.284578 8.200085 7.335853 6.471754 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546467 4.968245 3.758878 2.422719 30 C 5.106327 4.161621 3.791413 2.479558 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228426 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644906 7.241355 8.686906 34 H 3.877925 4.602574 6.254228 6.589414 7.958680 35 H 6.017405 7.071571 9.156900 8.892211 9.919486 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219149 4.854648 2.718950 2.747662 2.166344 39 H 8.166648 6.883727 5.063788 4.656661 3.406818 40 H 6.950095 6.186250 5.913346 4.627141 3.406991 41 H 4.470016 3.766177 4.061770 2.666666 2.147617 42 H 2.704528 3.907150 6.125394 5.930430 7.121786 43 H 2.774476 3.498903 5.240921 5.406957 6.719445 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514776 13.762909 13.980269 12.975097 11.647439 33 H 9.542522 10.893592 11.451541 10.755940 9.386311 34 H 8.972992 10.252533 10.626295 9.791792 8.445581 35 H 11.171577 12.191706 12.097097 10.955527 9.814585 36 H 6.257555 7.326544 7.312980 6.216657 4.919298 37 H 2.892375 4.226071 5.273718 5.306894 4.315681 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324852 9.473220 9.583812 8.563347 7.278415 43 H 7.728775 8.978030 9.337701 8.526210 7.202061 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012838 5.207629 3.827115 0.000000 35 H 13.300738 6.174460 7.348738 4.269267 0.000000 36 H 8.629068 6.802466 5.446031 4.514025 5.833237 37 H 6.606349 10.720661 7.257669 7.001218 10.079055 38 H 4.580096 12.516856 9.272418 8.892863 11.458221 39 H 2.671814 14.649743 11.612883 11.070322 13.162580 40 H 2.675402 13.315050 11.383891 10.304203 11.068613 41 H 4.599145 10.896252 8.953766 7.886450 8.948013 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711542 5.130924 2.772920 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615602 2.223467 0.000000 39 H 8.329292 4.671251 2.453896 0.000000 40 H 6.537295 6.331606 4.959601 4.303347 0.000000 41 H 4.105431 4.795781 4.299968 4.959029 2.482000 42 H 2.687251 7.101649 8.496504 10.406132 8.900102 43 H 3.322580 6.073733 7.688771 9.800064 9.057604 41 42 43 41 H 0.000000 42 H 6.537958 0.000000 43 H 6.687920 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350348565 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000020 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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2526. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2047 750. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2526. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2158 389. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000344 -0.000000027 -0.000000019 2 9 -0.000000770 -0.000000183 0.000000361 3 9 -0.000000574 0.000000139 -0.000000052 4 8 -0.000000078 0.000000084 -0.000000122 5 1 -0.000000088 -0.000000018 0.000000027 6 7 -0.000000654 0.000000427 -0.000000474 7 7 -0.000000639 0.000000401 -0.000000384 8 7 -0.000000521 0.000000342 -0.000000395 9 7 0.000000234 -0.000000070 0.000000063 10 7 0.000001129 -0.000000421 0.000000361 11 6 -0.000000777 0.000000439 -0.000000428 12 6 -0.000000301 0.000000385 -0.000000429 13 6 -0.000000331 0.000000299 -0.000000338 14 6 -0.000000219 0.000000170 -0.000000147 15 6 -0.000000421 -0.000000033 0.000000068 16 6 -0.000000511 -0.000000049 0.000000130 17 6 -0.000000735 -0.000000102 0.000000244 18 6 -0.000000871 -0.000000098 0.000000291 19 6 -0.000000859 -0.000000018 0.000000161 20 6 -0.000000648 0.000000056 0.000000049 21 6 -0.000000090 0.000000054 -0.000000081 22 6 0.000000162 -0.000000026 0.000000038 23 6 0.000000605 -0.000000072 0.000000007 24 6 0.000000504 -0.000000142 0.000000070 25 6 0.000000627 -0.000000188 0.000000122 26 6 0.000000897 -0.000000219 0.000000114 27 6 0.000001009 -0.000000294 0.000000185 28 6 0.000000890 -0.000000305 0.000000251 29 6 0.000000651 -0.000000252 0.000000232 30 6 0.000000511 -0.000000211 0.000000172 31 6 0.000001023 -0.000000370 0.000000305 32 1 -0.000000971 0.000000476 -0.000000455 33 1 -0.000000212 0.000000362 -0.000000423 34 1 -0.000000401 -0.000000048 0.000000126 35 1 -0.000001032 -0.000000185 0.000000413 36 1 -0.000000201 0.000000074 -0.000000036 37 1 0.000000779 -0.000000096 0.000000011 38 1 0.000000982 -0.000000190 0.000000097 39 1 0.000001210 -0.000000315 0.000000200 40 1 0.000000542 -0.000000278 0.000000276 41 1 0.000000318 -0.000000168 0.000000174 42 1 -0.000000389 0.000000328 -0.000000346 43 1 -0.000000125 0.000000340 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001210 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000013 Search for a local minimum. Step number 172 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 9.09D-13 DEPred=-1.91D-12 R=-4.75D-01 Trust test=-4.75D-01 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.03393588D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10561 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00002 -0.00002 -3.06307 D80 0.07794 -0.00000 0.00000 -0.00002 -0.00002 0.07792 D81 0.09103 -0.00000 0.00000 -0.00002 -0.00002 0.09101 D82 -3.05117 -0.00000 0.00000 -0.00002 -0.00002 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.603470D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184802 5.343186 7.723525 2 9 0 -0.332776 7.422835 1.451167 3 9 0 2.956454 10.172031 4.812075 4 8 0 2.719896 5.928275 5.038333 5 1 0 1.770030 5.751497 5.008542 6 7 0 5.165565 6.084201 1.616188 7 7 0 4.921300 8.146244 2.518976 8 7 0 4.750162 7.190528 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100703 9.169687 15.948712 11 6 0 5.167457 7.431753 1.436022 12 6 0 4.895173 5.971178 2.902124 13 6 0 4.418461 7.541083 4.817351 14 6 0 2.919769 7.320821 5.137692 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406616 3.225046 17 6 0 0.443662 8.112374 2.303406 18 6 0 0.410586 9.510696 2.296937 19 6 0 1.250624 10.169610 3.163458 20 6 0 2.056178 9.500036 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744225 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086588 6.428557 12.150748 27 6 0 0.735334 6.902411 13.404881 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734899 9.169366 12.537025 30 6 0 1.085694 8.685215 11.287148 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361689 7.901451 0.481394 33 1 0 4.795016 5.055300 3.466189 34 1 0 1.195820 6.324222 3.179036 35 1 0 -0.316388 10.018552 1.665167 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577283 4.609405 9.956270 38 1 0 1.227733 5.360877 12.019495 39 1 0 0.600375 6.214920 14.232781 40 1 0 0.596795 10.233726 12.693956 41 1 0 1.225636 9.366190 10.455147 42 1 0 4.677846 8.588590 4.957665 43 1 0 5.001611 6.923052 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811281 7 N 6.514053 5.410070 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229006 10 N 9.355177 14.604251 11.592048 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616407 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330692 1.343365 4.104842 4.175088 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830369 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395688 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094022 4.903810 4.849484 25 C 3.994698 9.757134 7.091415 6.362677 6.285009 26 C 4.688753 10.839013 8.447847 7.314671 7.206705 27 C 6.067121 12.012617 9.458336 8.653702 8.537781 28 C 6.771413 12.215866 9.308773 9.142331 9.041469 29 C 6.317567 11.273267 8.100340 8.406858 8.332549 30 C 5.007655 10.017594 6.901952 7.022750 6.963900 31 C 8.196018 13.523870 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165825 33 H 5.002100 5.996647 5.601130 2.745878 3.466134 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051006 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159720 7.701147 5.218341 5.081489 38 H 4.401324 10.880092 8.836435 7.161362 7.042736 39 H 6.755793 12.872431 10.486159 9.439936 9.309642 40 H 7.151526 11.626070 8.227749 9.036206 8.973987 41 H 4.956442 9.342212 5.957296 6.587408 6.559564 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577736 12.911365 17 C 5.184798 4.482953 4.553412 6.620052 13.697029 18 C 5.900349 4.717794 5.056474 6.861016 13.665601 19 C 5.866121 4.240665 4.605395 6.137523 12.895295 20 C 5.215634 3.514260 3.595240 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343189 8.376691 2.437962 5.390933 26 C 11.301928 10.508401 9.462063 3.719419 4.831976 27 C 12.620210 11.729125 10.728540 4.859947 3.508643 28 C 13.029854 11.914607 11.030861 5.061413 2.592649 29 C 12.182518 10.905689 10.120754 4.213867 3.512525 30 C 10.813792 9.585573 8.770742 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785431 13.146948 35 H 6.747838 5.627424 6.073652 7.770592 14.310372 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147130 10.566956 9.435002 4.079185 5.631210 39 H 13.417767 12.633828 11.585522 5.824472 3.488062 40 H 12.681055 11.251184 10.572444 4.851354 3.494584 41 H 10.218693 8.839062 8.129404 2.461587 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998971 43 H 3.981910 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589398 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195532 5.650441 4.743410 5.855086 24 C 9.039274 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509355 10.012570 8.131285 7.303399 8.254857 27 C 12.774096 11.334874 9.365842 8.561147 9.447978 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971217 8.707083 7.933530 8.578062 30 C 10.736696 9.601393 7.367133 6.560580 7.248411 31 C 14.413016 13.184206 10.998362 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067667 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563194 5.689704 6.816542 38 H 11.481283 9.846270 8.173427 7.352793 8.398449 39 H 13.641699 12.119756 10.246307 9.451097 10.383326 40 H 12.469286 11.511965 9.159495 8.424864 8.945172 41 H 10.031183 9.057581 6.731262 5.943816 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993473 22 C 4.496929 5.669807 6.089220 5.470136 4.288867 23 C 6.443187 7.632937 8.229559 7.774557 6.664530 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851818 8.847345 9.090757 8.413259 7.412850 26 C 8.979901 10.010931 10.346697 9.736209 8.728453 27 C 10.203101 11.171027 11.414685 10.762289 9.809441 28 C 10.436159 11.302923 11.375513 10.633685 9.759844 29 C 9.488976 10.292182 10.250907 9.440881 8.607174 30 C 8.163724 9.024853 9.053236 8.259841 7.358775 31 C 11.795116 12.613641 12.624016 11.864159 11.041691 32 H 5.005561 5.248925 5.513555 5.407298 5.112090 33 H 4.298771 5.443533 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298822 8.492480 9.167835 8.784354 7.692202 38 H 9.029281 10.128568 10.602681 10.077392 9.028755 39 H 11.088516 12.080351 12.383962 11.772523 10.809199 40 H 9.900604 10.605994 10.423792 9.553114 8.808432 41 H 7.490977 8.284589 8.200096 7.335860 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644907 7.241356 8.686907 34 H 3.877924 4.602573 6.254225 6.589410 7.958677 35 H 6.017403 7.071569 9.156894 8.892205 9.919480 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240924 5.406960 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762913 13.980270 12.975094 11.647436 33 H 9.542528 10.893597 11.451542 10.755936 9.386307 34 H 8.972983 10.252524 10.626292 9.791795 8.445584 35 H 11.171562 12.191692 12.097090 10.955529 9.814588 36 H 6.257557 7.326546 7.312980 6.216655 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324861 9.473229 9.583814 8.563342 7.278410 43 H 7.728786 8.978040 9.337703 8.526204 7.202055 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012835 5.207629 3.827118 0.000000 35 H 13.300731 6.174463 7.348741 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001214 10.079050 38 H 4.580096 12.516864 9.272428 8.892849 11.458200 39 H 2.671814 14.649749 11.612891 11.070310 13.162560 40 H 2.675402 13.315044 11.383885 10.304210 11.068622 41 H 4.599145 10.896245 8.953758 7.886460 8.948026 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537291 6.331608 4.959601 4.303347 0.000000 41 H 4.105426 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496520 10.406144 8.900092 43 H 3.322580 6.073736 7.688791 9.800079 9.057593 41 42 43 41 H 0.000000 42 H 6.537945 0.000000 43 H 6.687905 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350517114 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3183 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3175 514. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000391 -0.000000003 -0.000000057 2 9 -0.000000771 -0.000000176 0.000000358 3 9 -0.000000610 0.000000121 -0.000000079 4 8 -0.000000085 0.000000111 -0.000000102 5 1 -0.000000054 -0.000000000 0.000000019 6 7 -0.000000547 0.000000443 -0.000000452 7 7 -0.000000750 0.000000385 -0.000000393 8 7 -0.000000398 0.000000367 -0.000000364 9 7 0.000000265 -0.000000063 0.000000040 10 7 0.000001130 -0.000000423 0.000000356 11 6 -0.000000772 0.000000437 -0.000000447 12 6 -0.000000481 0.000000379 -0.000000425 13 6 -0.000000267 0.000000288 -0.000000323 14 6 -0.000000232 0.000000061 -0.000000094 15 6 -0.000000494 0.000000094 0.000000002 16 6 -0.000000518 -0.000000035 0.000000137 17 6 -0.000000720 -0.000000115 0.000000269 18 6 -0.000000896 -0.000000129 0.000000286 19 6 -0.000000812 -0.000000038 0.000000195 20 6 -0.000000614 0.000000028 0.000000056 21 6 -0.000000091 0.000000055 -0.000000030 22 6 0.000000145 0.000000002 -0.000000061 23 6 0.000000577 -0.000000103 0.000000033 24 6 0.000000487 -0.000000097 0.000000052 25 6 0.000000641 -0.000000174 0.000000126 26 6 0.000000882 -0.000000215 0.000000149 27 6 0.000001024 -0.000000270 0.000000199 28 6 0.000000891 -0.000000304 0.000000246 29 6 0.000000625 -0.000000277 0.000000240 30 6 0.000000510 -0.000000197 0.000000181 31 6 0.000001025 -0.000000373 0.000000299 32 1 -0.000000961 0.000000482 -0.000000458 33 1 -0.000000214 0.000000357 -0.000000431 34 1 -0.000000393 -0.000000033 0.000000108 35 1 -0.000001033 -0.000000178 0.000000396 36 1 -0.000000187 0.000000040 -0.000000036 37 1 0.000000775 -0.000000138 0.000000041 38 1 0.000000996 -0.000000205 0.000000093 39 1 0.000001218 -0.000000308 0.000000200 40 1 0.000000538 -0.000000288 0.000000275 41 1 0.000000310 -0.000000173 0.000000165 42 1 -0.000000401 0.000000314 -0.000000344 43 1 -0.000000132 0.000000348 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001218 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000010 Search for a local minimum. Step number 173 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 3.73D-11 DEPred=-1.60D-12 R=-2.33D+01 Trust test=-2.33D+01 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.83044915D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 0.00000 0.00000 -0.00000 -0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00002 0.00002 -3.06305 D80 0.07792 0.00000 0.00000 0.00002 0.00002 0.07793 D81 0.09101 0.00000 0.00000 0.00002 0.00002 0.09103 D82 -3.05119 0.00000 0.00000 0.00002 0.00002 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.816422D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184797 5.343186 7.723524 2 9 0 -0.332773 7.422843 1.451163 3 9 0 2.956458 10.172030 4.812076 4 8 0 2.719891 5.928275 5.038333 5 1 0 1.770024 5.751499 5.008541 6 7 0 5.165563 6.084198 1.616189 7 7 0 4.921302 8.146241 2.518979 8 7 0 4.750161 7.190524 3.460049 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100701 9.169686 15.948713 11 6 0 5.167459 7.431750 1.436024 12 6 0 4.895169 5.971175 2.902124 13 6 0 4.418460 7.541079 4.817353 14 6 0 2.919766 7.320820 5.137692 15 6 0 2.017159 8.107177 4.122114 16 6 0 1.204390 7.406619 3.225044 17 6 0 0.443665 8.112380 2.303403 18 6 0 0.410592 9.510702 2.296935 19 6 0 1.250630 10.169614 3.163457 20 6 0 2.056182 9.500037 4.038300 21 6 0 2.568444 7.838158 6.474820 22 6 0 2.205173 7.114602 7.599463 23 6 0 1.744222 5.491289 9.353241 24 6 0 1.633763 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086606 6.428558 12.150752 27 6 0 0.735352 6.902412 13.404886 28 6 0 0.556609 8.278247 13.604548 29 6 0 0.734882 9.169364 12.537022 30 6 0 1.085676 8.685213 11.287145 31 6 0 0.194129 8.770669 14.897387 32 1 0 5.361693 7.901449 0.481396 33 1 0 4.795009 5.055296 3.466188 34 1 0 1.195818 6.324226 3.179034 35 1 0 -0.316379 10.018560 1.665163 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577278 4.609406 9.956269 38 1 0 1.227766 5.360880 12.019503 39 1 0 0.600408 6.214923 14.232789 40 1 0 0.596764 10.233723 12.693949 41 1 0 1.225605 9.366188 10.455140 42 1 0 4.677847 8.588585 4.957668 43 1 0 5.001608 6.923046 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071467 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836199 5.661352 5.639522 4.209121 4.811281 7 N 6.514052 5.410069 3.636307 4.014067 4.675817 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636036 4.766688 4.205559 4.229006 10 N 9.355177 14.604255 11.592049 11.725992 11.613397 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566541 5.616405 5.005367 3.049108 3.775153 13 C 4.273853 5.824038 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045322 2.347293 3.638119 2.787519 2.498044 17 C 6.330694 1.343365 4.104842 4.175088 3.827631 18 C 7.068512 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395691 6.633327 4.445370 4.352562 24 C 2.561587 8.533878 6.094022 4.903810 4.849485 25 C 3.994698 9.757138 7.091415 6.362677 6.285009 26 C 4.688753 10.839024 8.447846 7.314671 7.206709 27 C 6.067120 12.012628 9.458335 8.653702 8.537784 28 C 6.771412 12.215870 9.308773 9.142331 9.041470 29 C 6.317567 11.273264 8.100342 8.406858 8.332548 30 C 5.007654 10.017590 6.901954 7.022750 6.963898 31 C 8.196017 13.523875 10.550250 10.566911 10.458877 32 H 8.311787 5.796245 5.449356 5.624785 6.165826 33 H 5.002099 5.996645 5.601130 2.745878 3.466134 34 H 4.753200 2.555207 4.535667 2.436507 2.001206 35 H 8.051008 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159724 7.701147 5.218341 5.081491 38 H 4.401324 10.880109 8.836433 7.161362 7.042742 39 H 6.755793 12.872446 10.486158 9.439936 9.309646 40 H 7.151526 11.626062 8.227751 9.036206 8.973983 41 H 4.956442 9.342202 5.957299 6.587408 6.559559 42 H 4.939421 6.225821 2.343432 3.304141 4.062891 43 H 3.918031 6.718728 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061621 16 C 4.475278 3.854998 3.560115 5.577737 12.911367 17 C 5.184796 4.482952 4.553411 6.620054 13.697033 18 C 5.900347 4.717792 5.056472 6.861018 13.665605 19 C 5.866120 4.240663 4.605394 6.137525 12.895299 20 C 5.215633 3.514259 3.595240 5.044302 12.108642 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480513 7.990604 6.830284 2.306854 7.773969 24 C 8.884563 8.037238 7.014761 1.343506 6.862568 25 C 10.305960 9.343187 8.376690 2.437962 5.390933 26 C 11.301925 10.508396 9.462058 3.719418 4.831976 27 C 12.620207 11.729121 10.728536 4.859947 3.508643 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182520 10.905691 10.120756 4.213868 3.512525 30 C 10.813794 9.585575 8.770745 2.828773 4.834504 31 C 14.433381 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025321 34 H 4.273052 4.199362 3.669168 5.785433 13.146951 35 H 6.747836 5.627422 6.073650 7.770595 14.310377 36 H 6.292397 4.772206 4.192588 2.556567 9.723059 37 H 9.198247 8.888476 7.676603 3.343991 7.714995 38 H 11.147124 10.566948 9.434994 4.079184 5.631210 39 H 13.417762 12.633822 11.585515 5.824472 3.488062 40 H 12.681059 11.251188 10.572449 4.851355 3.494584 41 H 10.218698 8.839067 8.129410 2.461588 5.654825 42 H 4.204201 2.490410 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262222 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565774 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621120 23 C 8.841169 7.195531 5.650440 4.743410 5.855087 24 C 9.039273 7.619399 5.695112 4.798117 5.768093 25 C 10.400924 9.043797 7.012342 6.164793 7.039774 26 C 11.509351 10.012566 8.131279 7.303398 8.254860 27 C 12.774092 11.334870 9.365837 8.561146 9.447981 28 C 13.040302 11.776568 9.626636 8.842445 9.595782 29 C 12.078874 10.971220 8.707086 7.933531 8.578062 30 C 10.736699 9.601396 7.367136 6.560581 7.248410 31 C 14.413015 13.184205 10.998361 10.236347 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067665 6.713541 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563192 5.689704 6.816543 38 H 11.481276 9.846263 8.173418 7.352791 8.398454 39 H 13.641694 12.119750 10.246299 9.451096 10.383330 40 H 12.469290 11.511969 9.159501 8.424866 8.945171 41 H 10.031188 9.057586 6.731270 5.943817 6.505297 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089222 5.470137 4.288867 23 C 6.443190 7.632940 8.229562 7.774559 6.664531 24 C 6.548691 7.633811 7.999291 7.380099 6.304284 25 C 7.851820 8.847348 9.090761 8.413262 7.412851 26 C 8.979907 10.010940 10.346706 9.736215 8.728456 27 C 10.203107 11.171035 11.414693 10.762295 9.809444 28 C 10.436161 11.302927 11.375517 10.633688 9.759846 29 C 9.488974 10.292180 10.250905 9.440880 8.607175 30 C 8.163722 9.024851 9.053234 8.259840 7.358775 31 C 11.795119 12.613645 12.624020 11.864162 11.041693 32 H 5.005560 5.248924 5.513554 5.407297 5.112089 33 H 4.298769 5.443530 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298825 8.492483 9.167838 8.784356 7.692203 38 H 9.029291 10.128581 10.602694 10.077400 9.028759 39 H 11.088524 12.080362 12.383973 11.772531 10.809203 40 H 9.900600 10.605988 10.423787 9.553111 8.808431 41 H 7.490971 8.284581 8.200088 7.335855 6.471755 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161621 3.791413 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644907 7.241355 8.686906 34 H 3.877925 4.602574 6.254227 6.589413 7.958679 35 H 6.017404 7.071571 9.156898 8.892209 9.919484 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219150 4.854649 2.718949 2.747663 2.166344 39 H 8.166648 6.883727 5.063788 4.656661 3.406818 40 H 6.950095 6.186249 5.913346 4.627141 3.406991 41 H 4.470016 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125395 5.930431 7.121786 43 H 2.774476 3.498904 5.240922 5.406958 6.719445 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514777 13.762910 13.980269 12.975096 11.647438 33 H 9.542524 10.893593 11.451541 10.755939 9.386310 34 H 8.972990 10.252531 10.626295 9.791793 8.445582 35 H 11.171573 12.191702 12.097095 10.955528 9.814586 36 H 6.257556 7.326545 7.312980 6.216656 4.919297 37 H 2.892374 4.226071 5.273718 5.306895 4.315682 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324854 9.473222 9.583812 8.563346 7.278413 43 H 7.728778 8.978033 9.337701 8.526209 7.202060 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012837 5.207629 3.827116 0.000000 35 H 13.300736 6.174461 7.348739 4.269267 0.000000 36 H 8.629068 6.802466 5.446031 4.514025 5.833237 37 H 6.606349 10.720661 7.257670 7.001217 10.079054 38 H 4.580096 12.516858 9.272421 8.892859 11.458216 39 H 2.671814 14.649744 11.612885 11.070319 13.162574 40 H 2.675402 13.315048 11.383890 10.304205 11.068615 41 H 4.599145 10.896250 8.953764 7.886453 8.948016 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711543 5.130924 2.772920 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615603 2.223467 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537294 6.331606 4.959601 4.303347 0.000000 41 H 4.105429 4.795782 4.299968 4.959029 2.482000 42 H 2.687250 7.101649 8.496508 10.406135 8.900099 43 H 3.322580 6.073734 7.688777 9.800068 9.057601 41 42 43 41 H 0.000000 42 H 6.537954 0.000000 43 H 6.687916 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350423843 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000013 0.000008 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2897 545. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2858 1380. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000353 -0.000000022 -0.000000028 2 9 -0.000000770 -0.000000181 0.000000360 3 9 -0.000000580 0.000000136 -0.000000056 4 8 -0.000000080 0.000000088 -0.000000119 5 1 -0.000000082 -0.000000016 0.000000025 6 7 -0.000000636 0.000000432 -0.000000466 7 7 -0.000000658 0.000000402 -0.000000389 8 7 -0.000000498 0.000000345 -0.000000390 9 7 0.000000240 -0.000000069 0.000000054 10 7 0.000001130 -0.000000421 0.000000359 11 6 -0.000000776 0.000000437 -0.000000431 12 6 -0.000000332 0.000000380 -0.000000431 13 6 -0.000000321 0.000000297 -0.000000332 14 6 -0.000000221 0.000000153 -0.000000135 15 6 -0.000000431 -0.000000013 0.000000058 16 6 -0.000000513 -0.000000046 0.000000130 17 6 -0.000000733 -0.000000102 0.000000247 18 6 -0.000000875 -0.000000104 0.000000290 19 6 -0.000000853 -0.000000022 0.000000164 20 6 -0.000000642 0.000000052 0.000000050 21 6 -0.000000091 0.000000053 -0.000000070 22 6 0.000000159 -0.000000020 0.000000022 23 6 0.000000600 -0.000000079 0.000000011 24 6 0.000000502 -0.000000129 0.000000067 25 6 0.000000630 -0.000000185 0.000000123 26 6 0.000000895 -0.000000220 0.000000120 27 6 0.000001012 -0.000000292 0.000000188 28 6 0.000000891 -0.000000305 0.000000248 29 6 0.000000646 -0.000000255 0.000000232 30 6 0.000000510 -0.000000208 0.000000173 31 6 0.000001022 -0.000000368 0.000000310 32 1 -0.000000969 0.000000477 -0.000000456 33 1 -0.000000212 0.000000362 -0.000000424 34 1 -0.000000400 -0.000000046 0.000000123 35 1 -0.000001031 -0.000000185 0.000000411 36 1 -0.000000198 0.000000067 -0.000000036 37 1 0.000000778 -0.000000106 0.000000018 38 1 0.000000985 -0.000000194 0.000000096 39 1 0.000001211 -0.000000314 0.000000201 40 1 0.000000541 -0.000000279 0.000000276 41 1 0.000000316 -0.000000169 0.000000172 42 1 -0.000000390 0.000000326 -0.000000346 43 1 -0.000000125 0.000000342 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001211 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000033 RMS 0.000000009 Search for a local minimum. Step number 174 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 Trust test= 0.00D+00 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.31847660D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 -0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10805 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00001 -0.00001 -3.06307 D80 0.07793 -0.00000 0.00000 -0.00001 -0.00001 0.07792 D81 0.09103 -0.00000 0.00000 -0.00001 -0.00001 0.09101 D82 -3.05117 -0.00000 0.00000 -0.00001 -0.00001 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.678551D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184801 5.343186 7.723525 2 9 0 -0.332775 7.422836 1.451167 3 9 0 2.956454 10.172031 4.812075 4 8 0 2.719895 5.928275 5.038333 5 1 0 1.770029 5.751497 5.008542 6 7 0 5.165565 6.084201 1.616188 7 7 0 4.921301 8.146244 2.518977 8 7 0 4.750162 7.190527 3.460048 9 7 0 1.883257 7.714276 8.752760 10 7 0 -0.100703 9.169687 15.948712 11 6 0 5.167457 7.431753 1.436022 12 6 0 4.895173 5.971178 2.902124 13 6 0 4.418461 7.541083 4.817352 14 6 0 2.919768 7.320821 5.137692 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406616 3.225046 17 6 0 0.443662 8.112375 2.303406 18 6 0 0.410587 9.510696 2.296937 19 6 0 1.250624 10.169610 3.163458 20 6 0 2.056178 9.500036 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744225 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086590 6.428557 12.150748 27 6 0 0.735336 6.902411 13.404882 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734897 9.169365 12.537025 30 6 0 1.085692 8.685215 11.287148 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361690 7.901451 0.481394 33 1 0 4.795015 5.055299 3.466189 34 1 0 1.195820 6.324223 3.179036 35 1 0 -0.316386 10.018553 1.665166 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577282 4.609405 9.956270 38 1 0 1.227737 5.360877 12.019496 39 1 0 0.600379 6.214921 14.232782 40 1 0 0.596791 10.233725 12.693955 41 1 0 1.225632 9.366190 10.455146 42 1 0 4.677846 8.588590 4.957666 43 1 0 5.001611 6.923051 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661353 5.639523 4.209120 4.811281 7 N 6.514052 5.410069 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766688 4.205559 4.229006 10 N 9.355177 14.604252 11.592048 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616407 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330692 1.343365 4.104842 4.175088 3.827630 18 C 7.068510 2.372146 3.639330 5.067731 4.830369 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395688 6.633327 4.445370 4.352561 24 C 2.561587 8.533875 6.094022 4.903810 4.849484 25 C 3.994698 9.757135 7.091415 6.362677 6.285009 26 C 4.688753 10.839014 8.447847 7.314671 7.206706 27 C 6.067121 12.012619 9.458336 8.653702 8.537782 28 C 6.771413 12.215867 9.308773 9.142331 9.041470 29 C 6.317567 11.273267 8.100340 8.406858 8.332549 30 C 5.007655 10.017593 6.901952 7.022750 6.963900 31 C 8.196017 13.523871 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165825 33 H 5.002100 5.996647 5.601130 2.745878 3.466134 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051006 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159721 7.701147 5.218341 5.081490 38 H 4.401324 10.880094 8.836435 7.161362 7.042737 39 H 6.755793 12.872433 10.486159 9.439936 9.309642 40 H 7.151526 11.626069 8.227749 9.036206 8.973986 41 H 4.956442 9.342211 5.957296 6.587408 6.559563 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918033 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061620 16 C 4.475279 3.854998 3.560116 5.577736 12.911365 17 C 5.184797 4.482953 4.553412 6.620052 13.697030 18 C 5.900348 4.717793 5.056474 6.861016 13.665601 19 C 5.866121 4.240664 4.605395 6.137523 12.895296 20 C 5.215634 3.514260 3.595240 5.044301 12.108641 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990604 6.830284 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301928 10.508400 9.462062 3.719418 4.831976 27 C 12.620210 11.729124 10.728539 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182518 10.905689 10.120754 4.213867 3.512525 30 C 10.813792 9.585573 8.770742 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785432 13.146949 35 H 6.747838 5.627424 6.073651 7.770593 14.310373 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147129 10.566955 9.435001 4.079185 5.631210 39 H 13.417766 12.633828 11.585521 5.824472 3.488062 40 H 12.681055 11.251184 10.572444 4.851354 3.494584 41 H 10.218694 8.839062 8.129404 2.461587 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998971 43 H 3.981910 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589397 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195531 5.650441 4.743410 5.855086 24 C 9.039274 7.619399 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509354 10.012569 8.131284 7.303398 8.254857 27 C 12.774095 11.334873 9.365841 8.561147 9.447978 28 C 13.040303 11.776569 9.626636 8.842445 9.595781 29 C 12.078872 10.971217 8.707084 7.933530 8.578063 30 C 10.736697 9.601394 7.367133 6.560580 7.248411 31 C 14.413015 13.184205 10.998362 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067667 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689704 6.816542 38 H 11.481282 9.846269 8.173426 7.352793 8.398450 39 H 13.641699 12.119755 10.246306 9.451097 10.383327 40 H 12.469286 11.511965 9.159496 8.424864 8.945172 41 H 10.031183 9.057581 6.731263 5.943816 6.505299 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993474 22 C 4.496929 5.669807 6.089220 5.470136 4.288867 23 C 6.443188 7.632937 8.229559 7.774557 6.664530 24 C 6.548690 7.633809 7.999289 7.380097 6.304283 25 C 7.851818 8.847345 9.090758 8.413259 7.412850 26 C 8.979902 10.010932 10.346698 9.736209 8.728453 27 C 10.203102 11.171028 11.414686 10.762290 9.809441 28 C 10.436159 11.302924 11.375514 10.633685 9.759845 29 C 9.488976 10.292182 10.250907 9.440881 8.607175 30 C 8.163724 9.024853 9.053236 8.259841 7.358775 31 C 11.795117 12.613642 12.624017 11.864160 11.041691 32 H 5.005561 5.248925 5.513555 5.407298 5.112090 33 H 4.298771 5.443532 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861631 3.898282 2.685515 37 H 7.298822 8.492480 9.167836 8.784354 7.692202 38 H 9.029282 10.128570 10.602683 10.077393 9.028756 39 H 11.088517 12.080352 12.383963 11.772524 10.809199 40 H 9.900604 10.605993 10.423791 9.553114 8.808432 41 H 7.490977 8.284588 8.200095 7.335859 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644907 7.241356 8.686907 34 H 3.877925 4.602573 6.254225 6.589411 7.958677 35 H 6.017404 7.071569 9.156895 8.892206 9.919480 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766175 4.061771 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121788 43 H 2.774476 3.498904 5.240924 5.406960 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514780 13.762913 13.980270 12.975094 11.647436 33 H 9.542527 10.893596 11.451542 10.755937 9.386307 34 H 8.972984 10.252525 10.626293 9.791795 8.445584 35 H 11.171564 12.191693 12.097091 10.955529 9.814588 36 H 6.257557 7.326546 7.312980 6.216655 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324860 9.473228 9.583813 8.563343 7.278410 43 H 7.728785 8.978039 9.337702 8.526205 7.202055 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012835 5.207629 3.827118 0.000000 35 H 13.300732 6.174463 7.348741 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001215 10.079050 38 H 4.580096 12.516864 9.272428 8.892850 11.458202 39 H 2.671814 14.649748 11.612890 11.070311 13.162562 40 H 2.675402 13.315045 11.383886 10.304209 11.068621 41 H 4.599145 10.896246 8.953759 7.886459 8.948025 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223464 0.000000 39 H 8.329294 4.671250 2.453895 0.000000 40 H 6.537292 6.331608 4.959601 4.303347 0.000000 41 H 4.105426 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496518 10.406143 8.900093 43 H 3.322580 6.073735 7.688789 9.800077 9.057594 41 42 43 41 H 0.000000 42 H 6.537946 0.000000 43 H 6.687906 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350486382 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000012 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1766. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1717 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2146. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1717 221. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000425 -0.000000039 -0.000000201 2 9 -0.000000735 -0.000000127 0.000000411 3 9 -0.000000603 0.000000104 -0.000000095 4 8 -0.000000027 0.000000139 -0.000000113 5 1 -0.000000120 -0.000000027 0.000000033 6 7 -0.000000570 0.000000447 -0.000000454 7 7 -0.000000737 0.000000376 -0.000000409 8 7 -0.000000406 0.000000377 -0.000000388 9 7 0.000000261 0.000000161 0.000000024 10 7 0.000001120 -0.000000408 0.000000393 11 6 -0.000000770 0.000000458 -0.000000429 12 6 -0.000000446 0.000000380 -0.000000436 13 6 -0.000000331 0.000000287 -0.000000348 14 6 -0.000000172 0.000000134 -0.000000239 15 6 -0.000000577 0.000000171 -0.000000078 16 6 -0.000000513 -0.000000035 0.000000156 17 6 -0.000000668 0.000000069 0.000000273 18 6 -0.000000707 0.000000230 0.000000507 19 6 -0.000000915 -0.000000935 0.000000078 20 6 -0.000000795 0.000000329 -0.000000091 21 6 -0.000000028 0.000000090 -0.000000192 22 6 0.000000122 -0.000000102 -0.000000008 23 6 0.000000559 -0.000000175 0.000000130 24 6 0.000000468 -0.000000190 0.000000169 25 6 0.000000631 -0.000000148 0.000000143 26 6 0.000000875 -0.000000237 0.000000190 27 6 0.000001018 -0.000000260 0.000000217 28 6 0.000000882 -0.000000288 0.000000275 29 6 0.000000620 -0.000000269 0.000000264 30 6 0.000000508 -0.000000163 0.000000179 31 6 0.000001037 -0.000000388 0.000000259 32 1 -0.000000963 0.000000471 -0.000000444 33 1 -0.000000215 0.000000345 -0.000000421 34 1 -0.000000394 -0.000000031 0.000000114 35 1 -0.000000961 -0.000000269 0.000000469 36 1 -0.000000193 0.000000113 -0.000000009 37 1 0.000000754 -0.000000226 0.000000100 38 1 0.000001015 -0.000000251 0.000000083 39 1 0.000001228 -0.000000323 0.000000216 40 1 0.000000524 -0.000000273 0.000000271 41 1 0.000000304 -0.000000153 0.000000126 42 1 -0.000000399 0.000000317 -0.000000333 43 1 -0.000000106 0.000000320 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001228 RMS 0.000000444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000613 RMS 0.000000075 Search for a local minimum. Step number 175 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 Trust test= 0.00D+00 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.88404279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20253 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05024 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 -0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15321 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10561 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00005 0.00005 -3.06302 D80 0.07792 0.00000 0.00000 0.00005 0.00005 0.07797 D81 0.09101 0.00000 0.00000 0.00005 0.00005 0.09106 D82 -3.05119 0.00000 0.00000 0.00005 0.00005 -3.05114 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.853561D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184789 5.343185 7.723523 2 9 0 -0.332771 7.422861 1.451159 3 9 0 2.956470 10.172030 4.812077 4 8 0 2.719881 5.928275 5.038330 5 1 0 1.770014 5.751504 5.008541 6 7 0 5.165560 6.084189 1.616190 7 7 0 4.921305 8.146232 2.518981 8 7 0 4.750159 7.190516 3.460051 9 7 0 1.883255 7.714275 8.752761 10 7 0 -0.100702 9.169685 15.948714 11 6 0 5.167460 7.431741 1.436026 12 6 0 4.895164 5.971166 2.902125 13 6 0 4.418458 7.541072 4.817354 14 6 0 2.919763 7.320819 5.137692 15 6 0 2.017161 8.107181 4.122113 16 6 0 1.204389 7.406629 3.225042 17 6 0 0.443669 8.112394 2.303400 18 6 0 0.410603 9.510715 2.296933 19 6 0 1.250644 10.169621 3.163456 20 6 0 2.056191 9.500042 4.038300 21 6 0 2.568443 7.838157 6.474820 22 6 0 2.205169 7.114601 7.599463 23 6 0 1.744216 5.491289 9.353240 24 6 0 1.633761 6.831452 9.734283 25 6 0 1.264325 7.310650 11.076050 26 6 0 1.086642 6.428561 12.150762 27 6 0 0.735389 6.902415 13.404896 28 6 0 0.556609 8.278246 13.604549 29 6 0 0.734845 9.169360 12.537014 30 6 0 1.085640 8.685209 11.287137 31 6 0 0.194129 8.770667 14.897387 32 1 0 5.361698 7.901440 0.481399 33 1 0 4.795000 5.055287 3.466188 34 1 0 1.195813 6.324236 3.179031 35 1 0 -0.316364 10.018578 1.665161 36 1 0 2.580952 8.914991 6.606244 37 1 0 1.577267 4.609405 9.956268 38 1 0 1.227835 5.360886 12.019519 39 1 0 0.600475 6.214928 14.232806 40 1 0 0.596699 10.233716 12.693934 41 1 0 1.225540 9.366181 10.455125 42 1 0 4.677851 8.588576 4.957671 43 1 0 5.001602 6.923034 5.505286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071472 0.000000 3 F 5.691200 5.447275 0.000000 4 O 2.799806 4.941687 4.256362 0.000000 5 H 2.776669 4.457590 4.581193 0.966635 0.000000 6 N 6.836197 5.661353 5.639523 4.209120 4.811284 7 N 6.514050 5.410067 3.636307 4.014065 4.675818 8 N 5.307631 5.470449 3.732925 2.864654 3.653744 9 N 2.602368 7.636038 4.766690 4.205560 4.229004 10 N 9.355177 14.604258 11.592052 11.725993 11.613394 11 C 7.265743 5.500259 4.878051 4.607347 5.208522 12 C 5.566540 5.616407 5.005368 3.049109 3.775156 13 C 4.273851 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542898 3.622771 2.371065 2.465948 2.529042 16 C 5.045326 2.347293 3.638119 2.787518 2.498047 17 C 6.330699 1.343365 4.104842 4.175087 3.827633 18 C 7.068516 2.372146 3.639330 5.067731 4.830371 19 C 6.705320 3.603311 2.372298 4.864445 4.815998 20 C 5.556695 4.088413 1.364112 3.768031 3.882628 21 C 2.816263 5.816071 2.891754 2.394595 2.672375 22 C 1.775872 6.658664 4.204978 2.869094 2.959776 23 C 1.694703 8.395698 6.633330 4.445372 4.352562 24 C 2.561587 8.533883 6.094024 4.903811 4.849484 25 C 3.994698 9.757143 7.091418 6.362678 6.285008 26 C 4.688754 10.839044 8.447847 7.314673 7.206714 27 C 6.067121 12.012646 9.458336 8.653703 8.537788 28 C 6.771413 12.215874 9.308776 9.142331 9.041468 29 C 6.317567 11.273254 8.100347 8.406858 8.332540 30 C 5.007654 10.017578 6.901959 7.022750 6.963890 31 C 8.196017 13.523878 10.550253 10.566912 10.458874 32 H 8.311786 5.796244 5.449356 5.624784 6.165828 33 H 5.002098 5.996647 5.601131 2.745879 3.466137 34 H 4.753204 2.555208 4.535667 2.436507 2.001209 35 H 8.051013 2.604575 4.542914 6.109634 5.808535 36 H 3.763383 6.106647 2.222655 3.376111 3.635647 37 H 2.427482 9.159731 7.701150 5.218343 5.081491 38 H 4.401325 10.880142 8.836431 7.161364 7.042752 39 H 6.755794 12.872473 10.486158 9.439939 9.309654 40 H 7.151525 11.626041 8.227758 9.036205 8.973972 41 H 4.956441 9.342175 5.957307 6.587406 6.559545 42 H 4.939419 6.225821 2.343433 3.304141 4.062891 43 H 3.918027 6.718728 3.901164 2.532557 3.473097 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948118 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781254 11.376279 15 C 4.503839 3.317471 2.957682 4.649215 12.061623 16 C 4.475279 3.854997 3.560115 5.577740 12.911369 17 C 5.184797 4.482950 4.553412 6.620057 13.697036 18 C 5.900348 4.717791 5.056473 6.861021 13.665609 19 C 5.866119 4.240661 4.605393 6.137527 12.895302 20 C 5.215634 3.514258 3.595240 5.044304 12.108645 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852602 4.859781 1.339154 8.902270 23 C 8.480511 7.990603 6.830282 2.306854 7.773969 24 C 8.884562 8.037237 7.014760 1.343506 6.862568 25 C 10.305959 9.343187 8.376689 2.437963 5.390933 26 C 11.301919 10.508389 9.462050 3.719417 4.831976 27 C 12.620202 11.729115 10.728529 4.859946 3.508643 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182525 10.905697 10.120763 4.213869 3.512525 30 C 10.813799 9.585582 8.770752 2.828774 4.834504 31 C 14.433381 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273054 4.199361 3.669168 5.785434 13.146952 35 H 6.747837 5.627421 6.073650 7.770598 14.310381 36 H 6.292398 4.772207 4.192590 2.556567 9.723059 37 H 9.198247 8.888475 7.676602 3.343991 7.714994 38 H 11.147112 10.566935 9.434978 4.079182 5.631211 39 H 13.417753 12.633812 11.585504 5.824471 3.488062 40 H 12.681068 11.251200 10.572460 4.851357 3.494584 41 H 10.218708 8.839081 8.129424 2.461590 5.654825 42 H 4.204201 2.490411 2.050041 4.793420 11.998970 43 H 3.981910 3.228108 2.077921 4.571241 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521894 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563215 1.569859 0.000000 16 C 4.348234 3.973241 3.589397 2.570623 1.398610 17 C 4.850755 4.975855 4.737649 3.845886 2.404916 18 C 5.262222 5.745080 5.127857 4.377378 2.807529 19 C 5.081481 5.565774 4.436181 3.846977 2.400048 20 C 4.552988 4.669435 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431361 22 C 6.845707 5.532494 3.580594 2.571670 3.621122 23 C 8.841168 7.195529 5.650438 4.743411 5.855091 24 C 9.039273 7.619397 5.695111 4.798118 5.768096 25 C 10.400923 9.043796 7.012341 6.164794 7.039777 26 C 11.509345 10.012558 8.131270 7.303397 8.254867 27 C 12.774087 11.334864 9.365829 8.561146 9.447987 28 C 13.040302 11.776568 9.626635 8.842446 9.595784 29 C 12.078880 10.971225 8.707094 7.933533 8.578060 30 C 10.736705 9.601402 7.367144 6.560582 7.248407 31 C 14.413015 13.184205 10.998361 10.236347 10.948525 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382761 4.178598 34 H 4.476452 3.726464 3.814477 2.793124 2.177823 35 H 6.067665 6.713542 6.204265 5.459752 3.890423 36 H 5.968351 5.267084 2.909332 2.193814 2.672325 37 H 9.666934 7.913518 6.563191 5.689705 6.816547 38 H 11.481264 9.846249 8.173400 7.352790 8.398464 39 H 13.641685 12.119740 10.246287 9.451095 10.383339 40 H 12.469300 11.511979 9.159514 8.424868 8.945165 41 H 10.031199 9.057597 6.731286 5.943820 6.505289 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764065 2.371305 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364769 0.000000 21 C 3.550763 4.689415 4.990838 4.258808 2.993474 22 C 4.496932 5.669810 6.089224 5.470139 4.288869 23 C 6.443195 7.632946 8.229568 7.774563 6.664535 24 C 6.548695 7.633816 7.999296 7.380103 6.304287 25 C 7.851824 8.847353 9.090766 8.413266 7.412854 26 C 8.979920 10.010956 10.346722 9.736226 8.728462 27 C 10.203118 11.171050 11.414708 10.762305 9.809450 28 C 10.436164 11.302930 11.375521 10.633692 9.759849 29 C 9.488968 10.292173 10.250898 9.440877 8.607174 30 C 8.163715 9.024842 9.053226 8.259836 7.358774 31 C 11.795121 12.613648 12.624024 11.864166 11.041696 32 H 5.005560 5.248923 5.513553 5.407296 5.112089 33 H 4.298772 5.443533 6.359318 6.229808 5.252069 34 H 1.083405 2.128369 3.398279 3.845808 3.400638 35 H 3.401205 2.149079 1.088826 2.173296 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685516 37 H 7.298830 8.492489 9.167844 8.784360 7.692207 38 H 9.029311 10.128607 10.602719 10.077416 9.028768 39 H 11.088541 12.080384 12.383995 11.772545 10.809210 40 H 9.900588 10.605971 10.423771 9.553103 8.808428 41 H 7.490954 8.284560 8.200068 7.335842 6.471750 42 H 4.057578 5.019979 5.112657 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485816 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804267 2.433795 0.000000 24 C 3.537115 2.228035 1.397652 0.000000 25 C 4.811477 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736674 3.022748 2.510185 1.401663 27 C 7.229222 5.992356 4.407371 3.779617 2.422798 28 C 7.421199 6.335052 5.220265 4.269945 2.798287 29 C 6.471814 5.546467 4.968244 3.758878 2.422719 30 C 5.106329 4.161621 3.791412 2.479558 1.402105 31 C 8.800374 7.748971 6.625305 5.700065 4.228426 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664095 5.294521 6.644905 7.241354 8.686905 34 H 3.877925 4.602575 6.254232 6.589416 7.958682 35 H 6.017405 7.071573 9.156905 8.892215 9.919490 36 H 1.084896 2.090239 4.468541 3.875943 4.928142 37 H 4.850542 3.496399 1.081311 2.233823 2.940845 38 H 6.219147 4.854647 2.718951 2.747662 2.166344 39 H 8.166647 6.883727 5.063789 4.656661 3.406818 40 H 6.950098 6.186251 5.913345 4.627141 3.406991 41 H 4.470019 3.766178 4.061769 2.666666 2.147617 42 H 2.704528 3.907150 6.125393 5.930429 7.121785 43 H 2.774475 3.498902 5.240918 5.406955 6.719442 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514772 13.762905 13.980270 12.975101 11.647444 33 H 9.542516 10.893586 11.451541 10.755944 9.386315 34 H 8.973002 10.252541 10.626297 9.791786 8.445574 35 H 11.171592 12.191720 12.097100 10.955519 9.814576 36 H 6.257553 7.326543 7.312981 6.216659 4.919300 37 H 2.892377 4.226072 5.273717 5.306893 4.315679 38 H 1.084938 2.130278 3.387308 3.874960 3.407012 39 H 2.148699 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398521 2.147971 1.084222 42 H 8.324843 9.473213 9.583812 8.563355 7.278424 43 H 7.728762 8.978020 9.337700 8.526218 7.202071 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012838 5.207628 3.827119 0.000000 35 H 13.300740 6.174460 7.348741 4.269267 0.000000 36 H 8.629068 6.802468 5.446032 4.514024 5.833236 37 H 6.606348 10.720661 7.257669 7.001222 10.079060 38 H 4.580097 12.516847 9.272407 8.892880 11.458245 39 H 2.671814 14.649736 11.612875 11.070335 13.162600 40 H 2.675402 13.315058 11.383899 10.304192 11.068596 41 H 4.599146 10.896260 8.953775 7.886436 8.947992 42 H 10.905727 4.580045 3.836974 4.518339 6.150423 43 H 10.711542 5.130925 2.772919 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546902 0.000000 38 H 6.615598 2.223473 0.000000 39 H 8.329290 4.671253 2.453896 0.000000 40 H 6.537299 6.331604 4.959601 4.303347 0.000000 41 H 4.105436 4.795778 4.299968 4.959029 2.482000 42 H 2.687252 7.101648 8.496487 10.406120 8.900116 43 H 3.322581 6.073730 7.688749 9.800048 9.057619 41 42 43 41 H 0.000000 42 H 6.537976 0.000000 43 H 6.687939 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2348507082 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000040 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2534 1385. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000273 -0.000000026 0.000000237 2 9 -0.000000785 -0.000000227 0.000000323 3 9 -0.000000500 0.000000211 0.000000051 4 8 -0.000000141 0.000000043 -0.000000108 5 1 -0.000000001 0.000000036 0.000000019 6 7 -0.000000654 0.000000443 -0.000000488 7 7 -0.000000614 0.000000458 -0.000000352 8 7 -0.000000570 0.000000328 -0.000000376 9 7 0.000000165 -0.000000358 0.000000346 10 7 0.000001134 -0.000000428 0.000000350 11 6 -0.000000782 0.000000361 -0.000000451 12 6 -0.000000289 0.000000375 -0.000000431 13 6 -0.000000267 0.000000276 -0.000000319 14 6 -0.000000255 -0.000000056 -0.000000224 15 6 -0.000000247 -0.000000218 0.000000285 16 6 -0.000000596 -0.000000099 -0.000000009 17 6 -0.000000815 -0.000000406 0.000000224 18 6 -0.000001105 -0.000000448 0.000000008 19 6 -0.000000700 0.000000976 0.000000350 20 6 -0.000000504 -0.000000137 0.000000137 21 6 -0.000000148 0.000000067 0.000000117 22 6 0.000000166 -0.000000054 0.000000092 23 6 0.000000615 0.000000184 -0.000000064 24 6 0.000000538 -0.000000155 -0.000000167 25 6 0.000000654 -0.000000273 0.000000067 26 6 0.000000943 -0.000000156 -0.000000072 27 6 0.000001037 -0.000000446 0.000000114 28 6 0.000000915 -0.000000360 0.000000176 29 6 0.000000680 -0.000000170 0.000000102 30 6 0.000000529 -0.000000356 0.000000138 31 6 0.000000972 -0.000000300 0.000000478 32 1 -0.000000976 0.000000492 -0.000000464 33 1 -0.000000213 0.000000381 -0.000000424 34 1 -0.000000403 -0.000000055 0.000000142 35 1 -0.000001150 -0.000000081 0.000000311 36 1 -0.000000206 0.000000113 -0.000000059 37 1 0.000000837 0.000000135 -0.000000162 38 1 0.000000936 -0.000000070 0.000000129 39 1 0.000001182 -0.000000295 0.000000203 40 1 0.000000560 -0.000000270 0.000000303 41 1 0.000000328 -0.000000189 0.000000251 42 1 -0.000000390 0.000000384 -0.000000349 43 1 -0.000000156 0.000000369 -0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001182 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000787 RMS 0.000000111 Search for a local minimum. Step number 176 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -5.91D-12 DEPred=-8.85D-12 R= 6.68D-01 Trust test= 6.68D-01 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-9.14542393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20253 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15321 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10775 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13039 D5 -2.89654 -0.00000 0.00000 0.00001 0.00001 -2.89654 D6 -0.80279 0.00000 0.00000 0.00001 0.00001 -0.80279 D7 1.26632 -0.00000 0.00000 0.00001 0.00001 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40450 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00001 -0.00001 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01212 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00001 -0.00001 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00001 -0.00001 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00001 -0.00001 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89376 D51 -3.10561 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 -0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 -0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00001 -0.00001 0.00676 D79 -3.06302 -0.00000 0.00000 -0.00009 -0.00009 -3.06311 D80 0.07797 -0.00000 0.00000 -0.00009 -0.00009 0.07788 D81 0.09106 -0.00000 0.00000 -0.00009 -0.00009 0.09097 D82 -3.05114 -0.00000 0.00000 -0.00009 -0.00009 -3.05123 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13939 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00001 0.00001 3.13323 D94 -0.00584 0.00000 0.00000 0.00001 0.00001 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.886722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184812 5.343187 7.723526 2 9 0 -0.332780 7.422813 1.451175 3 9 0 2.956441 10.172032 4.812072 4 8 0 2.719908 5.928275 5.038336 5 1 0 1.770043 5.751492 5.008545 6 7 0 5.165571 6.084211 1.616187 7 7 0 4.921297 8.146254 2.518973 8 7 0 4.750165 7.190538 3.460046 9 7 0 1.883259 7.714276 8.752760 10 7 0 -0.100703 9.169689 15.948710 11 6 0 5.167455 7.431762 1.436019 12 6 0 4.895182 5.971188 2.902124 13 6 0 4.418464 7.541094 4.817349 14 6 0 2.919773 7.320822 5.137693 15 6 0 2.017156 8.107170 4.122116 16 6 0 1.204389 7.406605 3.225050 17 6 0 0.443655 8.112358 2.303411 18 6 0 0.410571 9.510680 2.296941 19 6 0 1.250607 10.169600 3.163459 20 6 0 2.056167 9.500031 4.038300 21 6 0 2.568449 7.838160 6.474821 22 6 0 2.205181 7.114603 7.599464 23 6 0 1.744233 5.491290 9.353242 24 6 0 1.633766 6.831453 9.734282 25 6 0 1.264325 7.310651 11.076048 26 6 0 1.086541 6.428553 12.150736 27 6 0 0.735287 6.902407 13.404869 28 6 0 0.556608 8.278249 13.604546 29 6 0 0.734944 9.169371 12.537035 30 6 0 1.085738 8.685219 11.287158 31 6 0 0.194127 8.770671 14.897384 32 1 0 5.361682 7.901460 0.481389 33 1 0 4.795031 5.055310 3.466190 34 1 0 1.195825 6.324211 3.179042 35 1 0 -0.316408 10.018531 1.665173 36 1 0 2.580949 8.914994 6.606242 37 1 0 1.577296 4.609406 9.956271 38 1 0 1.227647 5.360869 12.019474 39 1 0 0.600292 6.214914 14.232760 40 1 0 0.596876 10.233734 12.693974 41 1 0 1.225715 9.366198 10.455165 42 1 0 4.677842 8.588602 4.957661 43 1 0 5.001618 6.923067 5.505281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071458 0.000000 3 F 5.691197 5.447276 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776666 4.457585 4.581192 0.966635 0.000000 6 N 6.836200 5.661356 5.639523 4.209119 4.811279 7 N 6.514055 5.410072 3.636308 4.014066 4.675815 8 N 5.307636 5.470452 3.732925 2.864654 3.653741 9 N 2.602368 7.636029 4.766688 4.205560 4.229006 10 N 9.355178 14.604245 11.592047 11.725992 11.613397 11 C 7.265745 5.500263 4.878052 4.607347 5.208518 12 C 5.566544 5.616410 5.005368 3.049108 3.775152 13 C 4.273857 5.824040 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542892 3.622772 2.371066 2.465948 2.529039 16 C 5.045316 2.347293 3.638119 2.787519 2.498042 17 C 6.330686 1.343365 4.104842 4.175088 3.827629 18 C 7.068504 2.372146 3.639330 5.067731 4.830367 19 C 6.705312 3.603314 2.372298 4.864447 4.815997 20 C 5.556689 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816069 2.891752 2.394596 2.672377 22 C 1.775872 6.658657 4.204976 2.869094 2.959777 23 C 1.694702 8.395679 6.633326 4.445370 4.352558 24 C 2.561587 8.533867 6.094021 4.903810 4.849483 25 C 3.994698 9.757126 7.091414 6.362677 6.285008 26 C 4.688752 10.838987 8.447849 7.314670 7.206697 27 C 6.067120 12.012593 9.458337 8.653701 8.537774 28 C 6.771413 12.215860 9.308771 9.142331 9.041469 29 C 6.317568 11.273278 8.100336 8.406859 8.332556 30 C 5.007655 10.017606 6.901948 7.022751 6.963908 31 C 8.196018 13.523864 10.550248 10.566912 10.458877 32 H 8.311788 5.796248 5.449357 5.624783 6.165823 33 H 5.002102 5.996650 5.601130 2.745878 3.466133 34 H 4.753193 2.555207 4.535668 2.436507 2.001203 35 H 8.050999 2.604575 4.542915 6.109634 5.808531 36 H 3.763383 6.106647 2.222653 3.376112 3.635650 37 H 2.427480 9.159711 7.701145 5.218339 5.081487 38 H 4.401323 10.880051 8.836440 7.161361 7.042721 39 H 6.755792 12.872395 10.486162 9.439935 9.309631 40 H 7.151527 11.626094 8.227742 9.036207 8.973998 41 H 4.956443 9.342242 5.957288 6.587410 6.559578 42 H 4.939426 6.225821 2.343431 3.304142 4.062890 43 H 3.918039 6.718730 3.901162 2.532558 3.473099 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948121 6.042042 0.000000 10 N 15.578031 14.374483 13.543068 7.605000 0.000000 11 C 1.359544 1.320561 2.080627 8.024990 15.536798 12 C 1.318908 2.208709 1.348748 6.807348 14.331877 13 C 3.595569 2.429320 1.440551 4.684519 12.123630 14 C 4.355895 3.397812 2.486324 3.781254 11.376278 15 C 4.503838 3.317473 2.957683 4.649211 12.061617 16 C 4.475280 3.855000 3.560117 5.577733 12.911362 17 C 5.184799 4.482955 4.553414 6.620048 13.697024 18 C 5.900351 4.717796 5.056476 6.861011 13.665595 19 C 5.866123 4.240667 4.605397 6.137520 12.895290 20 C 5.215635 3.514261 3.595241 5.044299 12.108637 21 C 5.781669 4.612976 3.777322 2.381983 9.932368 22 C 6.754645 5.852605 4.859783 1.339154 8.902269 23 C 8.480514 7.990607 6.830287 2.306853 7.773970 24 C 8.884565 8.037241 7.014765 1.343506 6.862569 25 C 10.305962 9.343190 8.376693 2.437962 5.390934 26 C 11.301937 10.508411 9.462074 3.719419 4.831976 27 C 12.620217 11.729133 10.728549 4.859947 3.508643 28 C 13.029854 11.914607 11.030862 5.061412 2.592649 29 C 12.182512 10.905681 10.120746 4.213865 3.512526 30 C 10.813785 9.585565 8.770734 2.828770 4.834504 31 C 14.433382 13.265033 12.412373 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974968 16.452480 33 H 2.149057 3.235289 2.135708 6.595176 14.025322 34 H 4.273054 4.199365 3.669170 5.785429 13.146945 35 H 6.747841 5.627428 6.073654 7.770587 14.310364 36 H 6.292397 4.772207 4.192588 2.556567 9.723057 37 H 9.198248 8.888478 7.676606 3.343990 7.714998 38 H 11.147146 10.566974 9.435022 4.079188 5.631209 39 H 13.417778 12.633842 11.585536 5.824473 3.488062 40 H 12.681044 11.251170 10.572430 4.851352 3.494584 41 H 10.218681 8.839046 8.129387 2.461583 5.654825 42 H 4.204201 2.490410 2.050041 4.793424 11.998972 43 H 3.981911 3.228107 2.077921 4.571247 11.838337 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332063 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563214 1.569858 0.000000 16 C 4.348236 3.973243 3.589398 2.570623 1.398610 17 C 4.850759 4.975857 4.737650 3.845886 2.404916 18 C 5.262227 5.745083 5.127858 4.377378 2.807529 19 C 5.081486 5.565778 4.436182 3.846979 2.400050 20 C 4.552989 4.669436 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431359 22 C 6.845708 5.532496 3.580597 2.571670 3.621118 23 C 8.841171 7.195534 5.650444 4.743410 5.855082 24 C 9.039276 7.619402 5.695117 4.798118 5.768089 25 C 10.400926 9.043800 7.012346 6.164793 7.039770 26 C 11.509363 10.012580 8.131298 7.303400 8.254849 27 C 12.774103 11.334882 9.365853 8.561148 9.447970 28 C 13.040303 11.776570 9.626638 8.842445 9.595778 29 C 12.078866 10.971211 8.707075 7.933528 8.578065 30 C 10.736690 9.601386 7.367123 6.560578 7.248414 31 C 14.413016 13.184206 10.998363 10.236346 10.948519 32 H 1.081507 3.131058 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178597 34 H 4.476454 3.726466 3.814479 2.793124 2.177823 35 H 6.067671 6.713546 6.204266 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193815 2.672325 37 H 9.666935 7.913521 6.563196 5.689703 6.816538 38 H 11.481299 9.846288 8.173451 7.352797 8.398438 39 H 13.641711 12.119769 10.246323 9.451099 10.383316 40 H 12.469274 11.511953 9.159479 8.424861 8.945178 41 H 10.031169 9.057567 6.731242 5.943812 6.505308 42 H 3.738979 3.335165 1.088228 2.174968 2.830046 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764068 2.371308 1.375024 0.000000 20 C 2.401944 2.745118 2.395920 1.364770 0.000000 21 C 3.550761 4.689413 4.990835 4.258806 2.993473 22 C 4.496927 5.669804 6.089217 5.470133 4.288865 23 C 6.443182 7.632929 8.229551 7.774551 6.664526 24 C 6.548684 7.633802 7.999281 7.380091 6.304280 25 C 7.851813 8.847338 9.090750 8.413253 7.412847 26 C 8.979885 10.010909 10.346676 9.736195 8.728446 27 C 10.203087 11.171007 11.414665 10.762275 9.809434 28 C 10.436155 11.302917 11.375506 10.633679 9.759841 29 C 9.488982 10.292191 10.250913 9.440884 8.607175 30 C 8.163731 9.024863 9.053244 8.259845 7.358777 31 C 11.795113 12.613636 12.624010 11.864154 11.041688 32 H 5.005561 5.248927 5.513558 5.407301 5.112091 33 H 4.298773 5.443534 6.359320 6.229811 5.252069 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898281 2.685515 37 H 7.298816 8.492472 9.167828 8.784348 7.692198 38 H 9.029257 10.128535 10.602650 10.077372 9.028746 39 H 11.088495 12.080323 12.383934 11.772505 10.809190 40 H 9.900618 10.606013 10.423809 9.553124 8.808436 41 H 7.490996 8.284614 8.200119 7.335874 6.471763 42 H 4.057578 5.019979 5.112657 4.179074 2.923885 43 H 4.455582 5.695737 6.169838 5.485818 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606976 2.551166 1.471887 0.000000 26 C 6.033163 4.736675 3.022746 2.510185 1.401662 27 C 7.229225 5.992357 4.407370 3.779617 2.422798 28 C 7.421198 6.335051 5.220267 4.269945 2.798288 29 C 6.471809 5.546465 4.968247 3.758878 2.422719 30 C 5.106322 4.161619 3.791415 2.479557 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826215 9.879505 10.032861 11.374717 33 H 4.664095 5.294522 6.644910 7.241358 8.686909 34 H 3.877924 4.602571 6.254219 6.589406 7.958672 35 H 6.017402 7.071565 9.156885 8.892197 9.919471 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496397 1.081310 2.233822 2.940846 38 H 6.219156 4.854652 2.718946 2.747663 2.166344 39 H 8.166651 6.883728 5.063786 4.656661 3.406818 40 H 6.950089 6.186247 5.913349 4.627141 3.406991 41 H 4.470008 3.766173 4.061773 2.666666 2.147617 42 H 2.704529 3.907154 6.125401 5.930437 7.121791 43 H 2.774476 3.498907 5.240930 5.406965 6.719451 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401957 0.000000 30 C 2.416259 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454118 3.719679 32 H 12.514788 13.762920 13.980270 12.975088 11.647429 33 H 9.542538 10.893605 11.451543 10.755930 9.386300 34 H 8.972966 10.252510 10.626289 9.791802 8.445592 35 H 11.171537 12.191668 12.097082 10.955537 9.814598 36 H 6.257560 7.326548 7.312979 6.216651 4.919291 37 H 2.892371 4.226070 5.273721 5.306899 4.315686 38 H 1.084937 2.130276 3.387307 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394714 3.874472 3.398520 2.147971 1.084222 42 H 8.324877 9.473242 9.583815 8.563331 7.278398 43 H 7.728806 8.978056 9.337705 8.526192 7.202041 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012831 5.207630 3.827120 0.000000 35 H 13.300723 6.174467 7.348743 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833235 37 H 6.606352 10.720661 7.257672 7.001208 10.079040 38 H 4.580096 12.516879 9.272447 8.892823 11.458162 39 H 2.671814 14.649760 11.612904 11.070289 13.162526 40 H 2.675403 13.315033 11.383873 10.304224 11.068643 41 H 4.599145 10.896233 8.953745 7.886479 8.948053 42 H 10.905730 4.580045 3.836975 4.518340 6.150423 43 H 10.711546 5.130925 2.772920 4.500453 7.253257 36 37 38 39 40 36 H 0.000000 37 H 5.546900 0.000000 38 H 6.615611 2.223457 0.000000 39 H 8.329298 4.671247 2.453895 0.000000 40 H 6.537285 6.331612 4.959600 4.303347 0.000000 41 H 4.105417 4.795787 4.299968 4.959029 2.482000 42 H 2.687250 7.101654 8.496547 10.406165 8.900072 43 H 3.322579 6.073740 7.688825 9.800104 9.057570 41 42 43 41 H 0.000000 42 H 6.537919 0.000000 43 H 6.687876 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156146 0.0582935 0.0551797 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2351136906 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000077 -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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 928 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2849 2603. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000446 0.000000033 -0.000000140 2 9 -0.000000769 -0.000000154 0.000000365 3 9 -0.000000640 0.000000111 -0.000000137 4 8 -0.000000066 0.000000203 -0.000000083 5 1 -0.000000087 -0.000000034 0.000000010 6 7 -0.000000462 0.000000455 -0.000000420 7 7 -0.000000858 0.000000318 -0.000000405 8 7 -0.000000263 0.000000388 -0.000000331 9 7 0.000000332 0.000000003 -0.000000195 10 7 0.000001135 -0.000000431 0.000000331 11 6 -0.000000761 0.000000475 -0.000000467 12 6 -0.000000637 0.000000394 -0.000000410 13 6 -0.000000246 0.000000311 -0.000000316 14 6 -0.000000230 0.000000096 0.000000011 15 6 -0.000000639 0.000000176 -0.000000149 16 6 -0.000000424 0.000000068 0.000000273 17 6 -0.000000676 -0.000000019 0.000000305 18 6 -0.000000865 -0.000000161 0.000000348 19 6 -0.000000889 -0.000000114 0.000000077 20 6 -0.000000633 -0.000000154 0.000000099 21 6 -0.000000091 0.000000029 -0.000000039 22 6 0.000000141 0.000000132 -0.000000198 23 6 0.000000568 -0.000000280 0.000000036 24 6 0.000000494 -0.000000012 0.000000117 25 6 0.000000625 -0.000000130 0.000000188 26 6 0.000000830 -0.000000224 0.000000281 27 6 0.000001006 -0.000000144 0.000000247 28 6 0.000000871 -0.000000267 0.000000307 29 6 0.000000600 -0.000000361 0.000000343 30 6 0.000000504 -0.000000110 0.000000227 31 6 0.000001071 -0.000000434 0.000000149 32 1 -0.000000947 0.000000485 -0.000000469 33 1 -0.000000211 0.000000345 -0.000000442 34 1 -0.000000380 -0.000000007 0.000000082 35 1 -0.000000977 -0.000000192 0.000000432 36 1 -0.000000168 -0.000000060 -0.000000039 37 1 0.000000739 -0.000000280 0.000000145 38 1 0.000001017 -0.000000276 0.000000082 39 1 0.000001231 -0.000000305 0.000000187 40 1 0.000000535 -0.000000314 0.000000261 41 1 0.000000303 -0.000000165 0.000000130 42 1 -0.000000408 0.000000257 -0.000000348 43 1 -0.000000119 0.000000346 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001231 RMS 0.000000437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000058 Search for a local minimum. Step number 177 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 3.18D-12 DEPred=-2.89D-11 R=-1.10D-01 Trust test=-1.10D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.67801711D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 -0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00008 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00281 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01212 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10804 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94749 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20700 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89376 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10561 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06311 0.00000 0.00000 0.00004 0.00004 -3.06307 D80 0.07788 0.00000 0.00000 0.00004 0.00004 0.07792 D81 0.09097 0.00000 0.00000 0.00004 0.00004 0.09101 D82 -3.05123 0.00000 0.00000 0.00004 0.00004 -3.05119 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13939 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13323 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.359621D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184802 5.343186 7.723525 2 9 0 -0.332775 7.422834 1.451167 3 9 0 2.956453 10.172030 4.812075 4 8 0 2.719896 5.928274 5.038334 5 1 0 1.770030 5.751496 5.008542 6 7 0 5.165566 6.084204 1.616187 7 7 0 4.921300 8.146246 2.518977 8 7 0 4.750162 7.190528 3.460048 9 7 0 1.883257 7.714275 8.752760 10 7 0 -0.100702 9.169689 15.948712 11 6 0 5.167458 7.431756 1.436022 12 6 0 4.895172 5.971180 2.902123 13 6 0 4.418461 7.541083 4.817352 14 6 0 2.919769 7.320820 5.137693 15 6 0 2.017158 8.107174 4.122115 16 6 0 1.204389 7.406615 3.225046 17 6 0 0.443662 8.112373 2.303406 18 6 0 0.410586 9.510695 2.296937 19 6 0 1.250623 10.169609 3.163458 20 6 0 2.056177 9.500035 4.038300 21 6 0 2.568446 7.838158 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744225 5.491289 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086586 6.428557 12.150748 27 6 0 0.735332 6.902411 13.404881 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734901 9.169366 12.537026 30 6 0 1.085695 8.685215 11.287149 31 6 0 0.194128 8.770670 14.897386 32 1 0 5.361690 7.901455 0.481394 33 1 0 4.795014 5.055300 3.466186 34 1 0 1.195821 6.324222 3.179036 35 1 0 -0.316387 10.018551 1.665167 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577283 4.609405 9.956270 38 1 0 1.227730 5.360877 12.019495 39 1 0 0.600372 6.214921 14.232781 40 1 0 0.596798 10.233726 12.693956 41 1 0 1.225638 9.366190 10.455148 42 1 0 4.677846 8.588590 4.957667 43 1 0 5.001611 6.923051 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071465 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457586 4.581192 0.966635 0.000000 6 N 6.836201 5.661352 5.639522 4.209121 4.811281 7 N 6.514053 5.410069 3.636306 4.014067 4.675816 8 N 5.307635 5.470449 3.732924 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229006 10 N 9.355177 14.604252 11.592048 11.725992 11.613397 11 C 7.265746 5.500260 4.878051 4.607349 5.208520 12 C 5.566544 5.616405 5.005367 3.049109 3.775152 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045321 2.347293 3.638119 2.787519 2.498044 17 C 6.330692 1.343365 4.104842 4.175088 3.827630 18 C 7.068510 2.372146 3.639330 5.067731 4.830368 19 C 6.705316 3.603313 2.372298 4.864447 4.815998 20 C 5.556692 4.088412 1.364112 3.768031 3.882626 21 C 2.816262 5.816070 2.891753 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959778 23 C 1.694703 8.395688 6.633327 4.445371 4.352561 24 C 2.561587 8.533875 6.094022 4.903810 4.849485 25 C 3.994698 9.757134 7.091415 6.362677 6.285009 26 C 4.688753 10.839013 8.447847 7.314672 7.206706 27 C 6.067121 12.012618 9.458336 8.653702 8.537782 28 C 6.771413 12.215867 9.308772 9.142331 9.041470 29 C 6.317567 11.273268 8.100339 8.406858 8.332550 30 C 5.007655 10.017595 6.901952 7.022750 6.963901 31 C 8.196018 13.523871 10.550249 10.566912 10.458877 32 H 8.311788 5.796246 5.449355 5.624786 6.165826 33 H 5.002102 5.996644 5.601129 2.745878 3.466133 34 H 4.753199 2.555207 4.535667 2.436507 2.001205 35 H 8.051006 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159721 7.701147 5.218341 5.081490 38 H 4.401324 10.880092 8.836435 7.161363 7.042737 39 H 6.755793 12.872431 10.486159 9.439937 9.309643 40 H 7.151526 11.626071 8.227748 9.036206 8.973988 41 H 4.956442 9.342214 5.957295 6.587408 6.559565 42 H 4.939422 6.225821 2.343432 3.304141 4.062890 43 H 3.918034 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374481 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475278 3.854998 3.560115 5.577736 12.911365 17 C 5.184796 4.482952 4.553412 6.620052 13.697030 18 C 5.900347 4.717792 5.056473 6.861016 13.665601 19 C 5.866120 4.240663 4.605394 6.137523 12.895295 20 C 5.215633 3.514259 3.595240 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932368 22 C 6.754645 5.852603 4.859782 1.339154 8.902269 23 C 8.480515 7.990605 6.830286 2.306854 7.773970 24 C 8.884564 8.037239 7.014763 1.343506 6.862569 25 C 10.305961 9.343188 8.376692 2.437962 5.390933 26 C 11.301930 10.508401 9.462064 3.719419 4.831975 27 C 12.620212 11.729124 10.728540 4.859947 3.508643 28 C 13.029855 11.914606 11.030861 5.061413 2.592649 29 C 12.182518 10.905687 10.120753 4.213867 3.512525 30 C 10.813792 9.585571 8.770742 2.828772 4.834504 31 C 14.433382 13.265031 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595176 14.025323 34 H 4.273053 4.199363 3.669168 5.785432 13.146949 35 H 6.747836 5.627423 6.073650 7.770593 14.310372 36 H 6.292396 4.772206 4.192588 2.556567 9.723058 37 H 9.198250 8.888477 7.676605 3.343991 7.714997 38 H 11.147133 10.566957 9.435003 4.079186 5.631210 39 H 13.417769 12.633829 11.585523 5.824472 3.488062 40 H 12.681055 11.251182 10.572443 4.851354 3.494584 41 H 10.218693 8.839060 8.129403 2.461587 5.654824 42 H 4.204201 2.490410 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571245 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521894 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194720 3.786003 2.563215 1.569858 0.000000 16 C 4.348235 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127858 4.377378 2.807529 19 C 5.081483 5.565774 4.436182 3.846979 2.400049 20 C 4.552987 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845708 5.532496 3.580596 2.571670 3.621119 23 C 8.841171 7.195533 5.650442 4.743410 5.855086 24 C 9.039275 7.619401 5.695114 4.798117 5.768092 25 C 10.400925 9.043799 7.012344 6.164793 7.039773 26 C 11.509356 10.012572 8.131286 7.303399 8.254857 27 C 12.774096 11.334875 9.365843 8.561147 9.447978 28 C 13.040303 11.776570 9.626637 8.842445 9.595780 29 C 12.078871 10.971217 8.707083 7.933530 8.578062 30 C 10.736696 9.601394 7.367132 6.560580 7.248411 31 C 14.413015 13.184206 10.998362 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289729 4.948037 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476453 3.726462 3.814478 2.793124 2.177823 35 H 6.067666 6.713541 6.204265 5.459752 3.890423 36 H 5.968349 5.267082 2.909330 2.193814 2.672325 37 H 9.666936 7.913521 6.563194 5.689704 6.816542 38 H 11.481285 9.846272 8.173429 7.352794 8.398450 39 H 13.641700 12.119758 10.246307 9.451097 10.383326 40 H 12.469284 11.511965 9.159494 8.424864 8.945172 41 H 10.031181 9.057580 6.731261 5.943816 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745117 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258808 2.993474 22 C 4.496929 5.669807 6.089220 5.470136 4.288867 23 C 6.443188 7.632937 8.229559 7.774557 6.664530 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851818 8.847345 9.090757 8.413259 7.412850 26 C 8.979901 10.010930 10.346697 9.736209 8.728453 27 C 10.203101 11.171027 11.414685 10.762289 9.809440 28 C 10.436159 11.302924 11.375513 10.633685 9.759844 29 C 9.488976 10.292183 10.250907 9.440881 8.607174 30 C 8.163724 9.024854 9.053236 8.259841 7.358775 31 C 11.795117 12.613641 12.624016 11.864159 11.041691 32 H 5.005561 5.248925 5.513555 5.407297 5.112089 33 H 4.298769 5.443530 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298822 8.492480 9.167835 8.784354 7.692202 38 H 9.029281 10.128568 10.602681 10.077392 9.028755 39 H 11.088516 12.080350 12.383961 11.772523 10.809198 40 H 9.900605 10.605995 10.423792 9.553114 8.808432 41 H 7.490978 8.284590 8.200097 7.335860 6.471757 42 H 4.057578 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826215 9.879505 10.032860 11.374716 33 H 4.664095 5.294522 6.644909 7.241357 8.686909 34 H 3.877925 4.602573 6.254226 6.589411 7.958678 35 H 6.017404 7.071569 9.156895 8.892206 9.919480 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940846 38 H 6.219153 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063788 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907151 6.125396 5.930432 7.121788 43 H 2.774476 3.498905 5.240925 5.406961 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514782 13.762914 13.980270 12.975093 11.647435 33 H 9.542530 10.893599 11.451544 10.755937 9.386308 34 H 8.972983 10.252525 10.626293 9.791796 8.445585 35 H 11.171562 12.191692 12.097090 10.955530 9.814589 36 H 6.257557 7.326546 7.312980 6.216654 4.919295 37 H 2.892374 4.226071 5.273719 5.306897 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324861 9.473228 9.583812 8.563341 7.278408 43 H 7.728788 8.978041 9.337703 8.526205 7.202055 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870293 4.163016 0.000000 34 H 12.012836 5.207630 3.827115 0.000000 35 H 13.300731 6.174462 7.348738 4.269267 0.000000 36 H 8.629067 6.802466 5.446031 4.514025 5.833237 37 H 6.606350 10.720663 7.257673 7.001215 10.079050 38 H 4.580096 12.516866 9.272432 8.892849 11.458200 39 H 2.671814 14.649750 11.612894 11.070311 13.162560 40 H 2.675402 13.315043 11.383886 10.304211 11.068623 41 H 4.599145 10.896244 8.953759 7.886461 8.948027 42 H 10.905727 4.580045 3.836975 4.518339 6.150424 43 H 10.711545 5.130924 2.772920 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615606 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537291 6.331608 4.959600 4.303346 0.000000 41 H 4.105426 4.795783 4.299968 4.959029 2.482000 42 H 2.687249 7.101651 8.496520 10.406144 8.900090 43 H 3.322580 6.073736 7.688793 9.800080 9.057592 41 42 43 41 H 0.000000 42 H 6.537943 0.000000 43 H 6.687904 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350612686 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000033 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3251. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2450 2052. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2481. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2534 1385. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000344 -0.000000022 -0.000000075 2 9 -0.000000789 -0.000000207 0.000000341 3 9 -0.000000624 0.000000092 -0.000000085 4 8 -0.000000086 0.000000036 -0.000000145 5 1 -0.000000081 -0.000000016 0.000000027 6 7 -0.000000695 0.000000402 -0.000000487 7 7 -0.000000589 0.000000428 -0.000000389 8 7 -0.000000568 0.000000346 -0.000000433 9 7 0.000000249 -0.000000053 0.000000022 10 7 0.000001130 -0.000000421 0.000000362 11 6 -0.000000784 0.000000446 -0.000000396 12 6 -0.000000226 0.000000369 -0.000000437 13 6 -0.000000354 0.000000306 -0.000000324 14 6 -0.000000241 0.000000240 -0.000000021 15 6 -0.000000347 0.000000029 0.000000091 16 6 -0.000000538 -0.000000110 0.000000112 17 6 -0.000000765 -0.000000064 0.000000215 18 6 -0.000000843 -0.000000052 0.000000292 19 6 -0.000000843 -0.000000101 0.000000206 20 6 -0.000000609 0.000000149 0.000000057 21 6 -0.000000100 0.000000046 -0.000000073 22 6 0.000000184 -0.000000018 0.000000027 23 6 0.000000616 -0.000000089 -0.000000005 24 6 0.000000477 -0.000000108 0.000000115 25 6 0.000000627 -0.000000175 0.000000107 26 6 0.000000902 -0.000000246 0.000000140 27 6 0.000001004 -0.000000282 0.000000186 28 6 0.000000890 -0.000000298 0.000000245 29 6 0.000000653 -0.000000260 0.000000236 30 6 0.000000503 -0.000000175 0.000000170 31 6 0.000001019 -0.000000366 0.000000315 32 1 -0.000000977 0.000000470 -0.000000449 33 1 -0.000000212 0.000000365 -0.000000424 34 1 -0.000000407 -0.000000078 0.000000127 35 1 -0.000001036 -0.000000192 0.000000414 36 1 -0.000000206 0.000000045 -0.000000037 37 1 0.000000776 -0.000000118 0.000000034 38 1 0.000000988 -0.000000207 0.000000082 39 1 0.000001213 -0.000000324 0.000000194 40 1 0.000000542 -0.000000278 0.000000268 41 1 0.000000321 -0.000000173 0.000000168 42 1 -0.000000388 0.000000321 -0.000000351 43 1 -0.000000131 0.000000344 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001213 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000020 Search for a local minimum. Step number 178 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 1.82D-12 DEPred=-6.36D-12 R=-2.86D-01 Trust test=-2.86D-01 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-5.29637218D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 -0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10804 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94749 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20700 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89376 D51 -3.10561 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 -0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06307 -0.00000 0.00000 -0.00002 -0.00002 -3.06309 D80 0.07792 -0.00000 0.00000 -0.00002 -0.00002 0.07790 D81 0.09101 -0.00000 0.00000 -0.00002 -0.00002 0.09099 D82 -3.05119 -0.00000 0.00000 -0.00002 -0.00002 -3.05121 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.347855D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184807 5.343186 7.723526 2 9 0 -0.332778 7.422825 1.451171 3 9 0 2.956448 10.172031 4.812073 4 8 0 2.719902 5.928275 5.038334 5 1 0 1.770036 5.751495 5.008543 6 7 0 5.165568 6.084206 1.616187 7 7 0 4.921298 8.146249 2.518975 8 7 0 4.750163 7.190532 3.460047 9 7 0 1.883259 7.714275 8.752760 10 7 0 -0.100704 9.169689 15.948711 11 6 0 5.167456 7.431758 1.436020 12 6 0 4.895177 5.971183 2.902123 13 6 0 4.418462 7.541088 4.817350 14 6 0 2.919771 7.320821 5.137693 15 6 0 2.017157 8.107172 4.122116 16 6 0 1.204389 7.406611 3.225048 17 6 0 0.443659 8.112366 2.303408 18 6 0 0.410579 9.510688 2.296939 19 6 0 1.250616 10.169605 3.163459 20 6 0 2.056173 9.500033 4.038300 21 6 0 2.568448 7.838159 6.474821 22 6 0 2.205179 7.114602 7.599464 23 6 0 1.744229 5.491289 9.353242 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086566 6.428555 12.150742 27 6 0 0.735312 6.902410 13.404876 28 6 0 0.556608 8.278249 13.604547 29 6 0 0.734920 9.169368 12.537030 30 6 0 1.085715 8.685217 11.287153 31 6 0 0.194127 8.770671 14.897385 32 1 0 5.361686 7.901457 0.481392 33 1 0 4.795023 5.055305 3.466188 34 1 0 1.195823 6.324217 3.179039 35 1 0 -0.316397 10.018542 1.665170 36 1 0 2.580950 8.914993 6.606243 37 1 0 1.577289 4.609405 9.956271 38 1 0 1.227693 5.360873 12.019486 39 1 0 0.600336 6.214918 14.232771 40 1 0 0.596832 10.233730 12.693964 41 1 0 1.225673 9.366193 10.455155 42 1 0 4.677844 8.588595 4.957664 43 1 0 5.001615 6.923058 5.505282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071461 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776667 4.457586 4.581192 0.966635 0.000000 6 N 6.836200 5.661354 5.639522 4.209120 4.811280 7 N 6.514054 5.410070 3.636307 4.014066 4.675816 8 N 5.307635 5.470451 3.732924 2.864655 3.653742 9 N 2.602368 7.636031 4.766688 4.205559 4.229006 10 N 9.355178 14.604248 11.592047 11.725992 11.613397 11 C 7.265745 5.500262 4.878051 4.607347 5.208519 12 C 5.566544 5.616408 5.005367 3.049108 3.775153 13 C 4.273856 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542893 3.622771 2.371065 2.465948 2.529040 16 C 5.045318 2.347293 3.638119 2.787518 2.498043 17 C 6.330689 1.343365 4.104842 4.175087 3.827629 18 C 7.068507 2.372146 3.639330 5.067731 4.830368 19 C 6.705314 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816070 2.891753 2.394595 2.672377 22 C 1.775872 6.658658 4.204976 2.869093 2.959777 23 C 1.694703 8.395684 6.633327 4.445370 4.352560 24 C 2.561587 8.533871 6.094022 4.903810 4.849484 25 C 3.994698 9.757130 7.091415 6.362677 6.285008 26 C 4.688753 10.839001 8.447848 7.314671 7.206702 27 C 6.067121 12.012606 9.458337 8.653702 8.537778 28 C 6.771413 12.215863 9.308772 9.142331 9.041470 29 C 6.317568 11.273272 8.100338 8.406858 8.332552 30 C 5.007655 10.017599 6.901950 7.022751 6.963904 31 C 8.196018 13.523867 10.550248 10.566912 10.458876 32 H 8.311788 5.796247 5.449356 5.624784 6.165824 33 H 5.002102 5.996648 5.601130 2.745878 3.466134 34 H 4.753196 2.555207 4.535667 2.436507 2.001204 35 H 8.051003 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106647 2.222654 3.376111 3.635649 37 H 2.427481 9.159717 7.701147 5.218341 5.081488 38 H 4.401324 10.880074 8.836438 7.161362 7.042729 39 H 6.755793 12.872414 10.486161 9.439936 9.309637 40 H 7.151527 11.626081 8.227745 9.036206 8.973992 41 H 4.956443 9.342226 5.957292 6.587409 6.559570 42 H 4.939424 6.225821 2.343432 3.304142 4.062891 43 H 3.918036 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948120 6.042041 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376277 15 C 4.503838 3.317472 2.957682 4.649211 12.061618 16 C 4.475279 3.854999 3.560116 5.577734 12.911363 17 C 5.184798 4.482953 4.553413 6.620050 13.697026 18 C 5.900349 4.717794 5.056474 6.861014 13.665597 19 C 5.866121 4.240665 4.605395 6.137522 12.895292 20 C 5.215634 3.514260 3.595240 5.044300 12.108638 21 C 5.781670 4.612975 3.777322 2.381983 9.932368 22 C 6.754645 5.852604 4.859782 1.339154 8.902269 23 C 8.480514 7.990606 6.830286 2.306854 7.773970 24 C 8.884564 8.037240 7.014764 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390933 26 C 11.301933 10.508406 9.462069 3.719419 4.831976 27 C 12.620214 11.729129 10.728545 4.859947 3.508643 28 C 13.029854 11.914607 11.030862 5.061413 2.592649 29 C 12.182515 10.905685 10.120750 4.213867 3.512525 30 C 10.813789 9.585569 8.770738 2.828771 4.834504 31 C 14.433382 13.265032 12.412373 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595176 14.025322 34 H 4.273054 4.199363 3.669169 5.785430 13.146947 35 H 6.747839 5.627425 6.073652 7.770590 14.310367 36 H 6.292397 4.772206 4.192588 2.556567 9.723057 37 H 9.198249 8.888477 7.676605 3.343991 7.714998 38 H 11.147139 10.566965 9.435012 4.079187 5.631210 39 H 13.417773 12.633835 11.585529 5.824473 3.488062 40 H 12.681050 11.251177 10.572437 4.851353 3.494584 41 H 10.218687 8.839054 8.129396 2.461585 5.654824 42 H 4.204201 2.490410 2.050041 4.793423 11.998971 43 H 3.981911 3.228107 2.077921 4.571246 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973242 3.589398 2.570623 1.398610 17 C 4.850757 4.975856 4.737650 3.845886 2.404916 18 C 5.262224 5.745082 5.127858 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431359 22 C 6.845708 5.532496 3.580596 2.571670 3.621118 23 C 8.841170 7.195533 5.650443 4.743410 5.855084 24 C 9.039275 7.619401 5.695116 4.798117 5.768090 25 C 10.400925 9.043800 7.012345 6.164793 7.039772 26 C 11.509359 10.012575 8.131291 7.303400 8.254853 27 C 12.774099 11.334879 9.365848 8.561147 9.447974 28 C 13.040303 11.776570 9.626637 8.842445 9.595779 29 C 12.078869 10.971215 8.707079 7.933529 8.578063 30 C 10.736693 9.601390 7.367128 6.560579 7.248412 31 C 14.413016 13.184206 10.998362 10.236346 10.948520 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476453 3.726465 3.814478 2.793124 2.177823 35 H 6.067668 6.713544 6.204266 5.459752 3.890423 36 H 5.968349 5.267083 2.909330 2.193814 2.672325 37 H 9.666935 7.913521 6.563195 5.689704 6.816541 38 H 11.481291 9.846280 8.173439 7.352796 8.398445 39 H 13.641705 12.119763 10.246315 9.451098 10.383322 40 H 12.469280 11.511959 9.159488 8.424863 8.945174 41 H 10.031176 9.057574 6.731252 5.943814 6.505303 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401944 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689413 4.990836 4.258807 2.993473 22 C 4.496928 5.669805 6.089219 5.470135 4.288866 23 C 6.443185 7.632934 8.229556 7.774555 6.664528 24 C 6.548687 7.633805 7.999285 7.380094 6.304282 25 C 7.851815 8.847342 9.090754 8.413256 7.412848 26 C 8.979894 10.010921 10.346687 9.736202 8.728450 27 C 10.203095 11.171018 11.414676 10.762283 9.809437 28 C 10.436157 11.302920 11.375510 10.633682 9.759843 29 C 9.488978 10.292186 10.250909 9.440882 8.607174 30 C 8.163727 9.024857 9.053239 8.259843 7.358775 31 C 11.795114 12.613638 12.624013 11.864156 11.041689 32 H 5.005561 5.248925 5.513556 5.407298 5.112090 33 H 4.298772 5.443533 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861631 3.898282 2.685515 37 H 7.298820 8.492477 9.167832 8.784352 7.692200 38 H 9.029270 10.128553 10.602667 10.077383 9.028751 39 H 11.088506 12.080338 12.383949 11.772514 10.809194 40 H 9.900610 10.606002 10.423799 9.553118 8.808433 41 H 7.490985 8.284600 8.200106 7.335866 6.471760 42 H 4.057578 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169838 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422798 28 C 7.421198 6.335052 5.220267 4.269945 2.798288 29 C 6.471810 5.546465 4.968247 3.758878 2.422719 30 C 5.106324 4.161619 3.791415 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826214 9.879505 10.032861 11.374716 33 H 4.664095 5.294522 6.644910 7.241357 8.686909 34 H 3.877924 4.602572 6.254222 6.589408 7.958675 35 H 6.017403 7.071567 9.156890 8.892202 9.919476 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219155 4.854651 2.718948 2.747663 2.166344 39 H 8.166650 6.883728 5.063787 4.656661 3.406818 40 H 6.950091 6.186248 5.913348 4.627141 3.406991 41 H 4.470011 3.766174 4.061773 2.666666 2.147617 42 H 2.704528 3.907152 6.125398 5.930434 7.121790 43 H 2.774476 3.498906 5.240927 5.406963 6.719450 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514785 13.762917 13.980270 12.975090 11.647432 33 H 9.542534 10.893602 11.451543 10.755934 9.386305 34 H 8.972976 10.252518 10.626291 9.791798 8.445588 35 H 11.171551 12.191680 12.097086 10.955533 9.814592 36 H 6.257558 7.326547 7.312979 6.216653 4.919293 37 H 2.892373 4.226071 5.273720 5.306898 4.315685 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324868 9.473235 9.583814 8.563337 7.278404 43 H 7.728796 8.978048 9.337704 8.526199 7.202049 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870293 4.163016 0.000000 34 H 12.012833 5.207629 3.827119 0.000000 35 H 13.300727 6.174464 7.348742 4.269267 0.000000 36 H 8.629066 6.802466 5.446031 4.514025 5.833236 37 H 6.606351 10.720662 7.257672 7.001212 10.079046 38 H 4.580096 12.516872 9.272439 8.892837 11.458183 39 H 2.671814 14.649755 11.612899 11.070301 13.162544 40 H 2.675402 13.315038 11.383880 10.304216 11.068631 41 H 4.599145 10.896239 8.953752 7.886468 8.948038 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711545 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615608 2.223461 0.000000 39 H 8.329296 4.671249 2.453895 0.000000 40 H 6.537288 6.331610 4.959600 4.303347 0.000000 41 H 4.105422 4.795785 4.299968 4.959029 2.482000 42 H 2.687250 7.101652 8.496532 10.406154 8.900082 43 H 3.322579 6.073738 7.688808 9.800091 9.057583 41 42 43 41 H 0.000000 42 H 6.537932 0.000000 43 H 6.687892 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156147 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350841471 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000015 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 945 573. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000388 -0.000000002 -0.000000047 2 9 -0.000000770 -0.000000174 0.000000359 3 9 -0.000000601 0.000000132 -0.000000069 4 8 -0.000000097 0.000000101 -0.000000092 5 1 -0.000000038 0.000000007 0.000000020 6 7 -0.000000543 0.000000457 -0.000000446 7 7 -0.000000756 0.000000372 -0.000000393 8 7 -0.000000398 0.000000355 -0.000000343 9 7 0.000000255 -0.000000080 0.000000051 10 7 0.000001131 -0.000000424 0.000000351 11 6 -0.000000769 0.000000433 -0.000000466 12 6 -0.000000488 0.000000390 -0.000000426 13 6 -0.000000253 0.000000284 -0.000000330 14 6 -0.000000235 0.000000062 -0.000000116 15 6 -0.000000540 0.000000073 -0.000000025 16 6 -0.000000505 -0.000000012 0.000000142 17 6 -0.000000692 -0.000000143 0.000000292 18 6 -0.000000916 -0.000000152 0.000000284 19 6 -0.000000803 0.000000018 0.000000192 20 6 -0.000000608 -0.000000010 0.000000056 21 6 -0.000000085 0.000000047 -0.000000044 22 6 0.000000141 -0.000000007 -0.000000034 23 6 0.000000573 -0.000000105 0.000000032 24 6 0.000000496 -0.000000087 0.000000047 25 6 0.000000643 -0.000000171 0.000000121 26 6 0.000000883 -0.000000221 0.000000146 27 6 0.000001026 -0.000000260 0.000000204 28 6 0.000000894 -0.000000309 0.000000238 29 6 0.000000620 -0.000000284 0.000000242 30 6 0.000000510 -0.000000203 0.000000175 31 6 0.000001022 -0.000000370 0.000000308 32 1 -0.000000959 0.000000483 -0.000000458 33 1 -0.000000215 0.000000360 -0.000000430 34 1 -0.000000394 -0.000000015 0.000000107 35 1 -0.000001038 -0.000000170 0.000000386 36 1 -0.000000185 0.000000053 -0.000000037 37 1 0.000000777 -0.000000126 0.000000032 38 1 0.000000997 -0.000000196 0.000000094 39 1 0.000001220 -0.000000308 0.000000201 40 1 0.000000535 -0.000000287 0.000000275 41 1 0.000000307 -0.000000177 0.000000166 42 1 -0.000000396 0.000000319 -0.000000342 43 1 -0.000000133 0.000000348 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001220 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000014 Search for a local minimum. Step number 179 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -2.18D-11 DEPred=-1.35D-12 R= 1.62D+01 Trust test= 1.62D+01 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.77987266D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12041 0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00008 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94749 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89376 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06309 0.00000 0.00000 0.00003 0.00003 -3.06306 D80 0.07790 0.00000 0.00000 0.00003 0.00003 0.07793 D81 0.09099 0.00000 0.00000 0.00003 0.00003 0.09102 D82 -3.05121 0.00000 0.00000 0.00003 0.00003 -3.05118 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 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=-2.309791D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184799 5.343186 7.723525 2 9 0 -0.332774 7.422838 1.451165 3 9 0 2.956456 10.172031 4.812075 4 8 0 2.719893 5.928275 5.038333 5 1 0 1.770027 5.751498 5.008541 6 7 0 5.165565 6.084201 1.616188 7 7 0 4.921301 8.146243 2.518978 8 7 0 4.750161 7.190526 3.460049 9 7 0 1.883257 7.714275 8.752760 10 7 0 -0.100701 9.169687 15.948713 11 6 0 5.167458 7.431753 1.436023 12 6 0 4.895171 5.971177 2.902124 13 6 0 4.418460 7.541081 4.817352 14 6 0 2.919767 7.320820 5.137693 15 6 0 2.017159 8.107176 4.122115 16 6 0 1.204390 7.406617 3.225045 17 6 0 0.443664 8.112376 2.303404 18 6 0 0.410589 9.510698 2.296936 19 6 0 1.250627 10.169611 3.163457 20 6 0 2.056180 9.500036 4.038300 21 6 0 2.568445 7.838158 6.474820 22 6 0 2.205174 7.114602 7.599463 23 6 0 1.744223 5.491289 9.353241 24 6 0 1.633763 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086596 6.428557 12.150750 27 6 0 0.735343 6.902412 13.404884 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734891 9.169365 12.537024 30 6 0 1.085685 8.685214 11.287147 31 6 0 0.194129 8.770669 14.897386 32 1 0 5.361692 7.901451 0.481395 33 1 0 4.795012 5.055298 3.466188 34 1 0 1.195819 6.324224 3.179035 35 1 0 -0.316383 10.018556 1.665165 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577280 4.609405 9.956270 38 1 0 1.227749 5.360878 12.019499 39 1 0 0.600391 6.214922 14.232785 40 1 0 0.596780 10.233724 12.693953 41 1 0 1.225621 9.366189 10.455144 42 1 0 4.677846 8.588588 4.957667 43 1 0 5.001609 6.923049 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071466 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661352 5.639522 4.209121 4.811281 7 N 6.514052 5.410069 3.636307 4.014067 4.675816 8 N 5.307634 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636035 4.766688 4.205559 4.229006 10 N 9.355177 14.604254 11.592048 11.725992 11.613397 11 C 7.265744 5.500260 4.878051 4.607348 5.208520 12 C 5.566542 5.616405 5.005367 3.049109 3.775153 13 C 4.273853 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045322 2.347293 3.638119 2.787519 2.498044 17 C 6.330693 1.343365 4.104842 4.175088 3.827630 18 C 7.068511 2.372146 3.639330 5.067731 4.830369 19 C 6.705317 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891753 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959778 23 C 1.694703 8.395690 6.633327 4.445370 4.352561 24 C 2.561587 8.533877 6.094022 4.903810 4.849485 25 C 3.994698 9.757136 7.091415 6.362677 6.285010 26 C 4.688753 10.839019 8.447847 7.314671 7.206708 27 C 6.067121 12.012623 9.458335 8.653702 8.537783 28 C 6.771413 12.215869 9.308773 9.142331 9.041470 29 C 6.317567 11.273267 8.100341 8.406858 8.332549 30 C 5.007655 10.017592 6.901953 7.022750 6.963900 31 C 8.196017 13.523873 10.550249 10.566912 10.458877 32 H 8.311787 5.796245 5.449356 5.624785 6.165826 33 H 5.002100 5.996645 5.601130 2.745878 3.466134 34 H 4.753200 2.555207 4.535667 2.436507 2.001205 35 H 8.051007 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159723 7.701147 5.218341 5.081490 38 H 4.401324 10.880101 8.836434 7.161362 7.042739 39 H 6.755793 12.872439 10.486158 9.439936 9.309645 40 H 7.151526 11.626067 8.227750 9.036206 8.973985 41 H 4.956442 9.342208 5.957297 6.587408 6.559562 42 H 4.939421 6.225821 2.343432 3.304141 4.062891 43 H 3.918033 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042040 0.000000 10 N 15.578031 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061620 16 C 4.475278 3.854998 3.560115 5.577737 12.911367 17 C 5.184796 4.482952 4.553411 6.620053 13.697032 18 C 5.900347 4.717792 5.056473 6.861017 13.665603 19 C 5.866120 4.240663 4.605394 6.137524 12.895297 20 C 5.215633 3.514259 3.595240 5.044302 12.108641 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990604 6.830284 2.306854 7.773969 24 C 8.884563 8.037238 7.014762 1.343506 6.862568 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301927 10.508399 9.462061 3.719418 4.831975 27 C 12.620209 11.729122 10.728538 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182519 10.905689 10.120755 4.213867 3.512525 30 C 10.813793 9.585573 8.770743 2.828773 4.834504 31 C 14.433382 13.265031 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273052 4.199362 3.669168 5.785433 13.146950 35 H 6.747836 5.627423 6.073650 7.770594 14.310375 36 H 6.292397 4.772206 4.192588 2.556567 9.723058 37 H 9.198248 8.888476 7.676604 3.343991 7.714996 38 H 11.147128 10.566952 9.434998 4.079185 5.631210 39 H 13.417765 12.633825 11.585519 5.824472 3.488062 40 H 12.681057 11.251185 10.572446 4.851355 3.494584 41 H 10.218696 8.839064 8.129406 2.461587 5.654825 42 H 4.204201 2.490410 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348235 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621120 23 C 8.841169 7.195532 5.650440 4.743410 5.855087 24 C 9.039274 7.619399 5.695113 4.798117 5.768092 25 C 10.400924 9.043798 7.012343 6.164793 7.039774 26 C 11.509353 10.012568 8.131282 7.303398 8.254859 27 C 12.774094 11.334872 9.365840 8.561146 9.447979 28 C 13.040302 11.776569 9.626636 8.842445 9.595781 29 C 12.078873 10.971218 8.707085 7.933531 8.578062 30 C 10.736697 9.601395 7.367134 6.560580 7.248410 31 C 14.413015 13.184205 10.998361 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726462 3.814478 2.793124 2.177823 35 H 6.067666 6.713541 6.204265 5.459752 3.890423 36 H 5.968349 5.267083 2.909330 2.193814 2.672326 37 H 9.666935 7.913520 6.563193 5.689704 6.816543 38 H 11.481280 9.846267 8.173423 7.352792 8.398452 39 H 13.641697 12.119753 10.246303 9.451096 10.383328 40 H 12.469287 11.511967 9.159498 8.424865 8.945171 41 H 10.031185 9.057583 6.731266 5.943816 6.505298 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669807 6.089221 5.470137 4.288867 23 C 6.443189 7.632939 8.229561 7.774558 6.664530 24 C 6.548691 7.633810 7.999290 7.380098 6.304283 25 C 7.851819 8.847347 9.090759 8.413261 7.412851 26 C 8.979904 10.010935 10.346702 9.736212 8.728455 27 C 10.203105 11.171031 11.414689 10.762292 9.809442 28 C 10.436160 11.302926 11.375516 10.633687 9.759845 29 C 9.488975 10.292182 10.250907 9.440881 8.607175 30 C 8.163723 9.024852 9.053235 8.259841 7.358775 31 C 11.795118 12.613643 12.624019 11.864161 11.041692 32 H 5.005561 5.248924 5.513554 5.407297 5.112089 33 H 4.298769 5.443530 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898282 2.685515 37 H 7.298824 8.492482 9.167837 8.784355 7.692203 38 H 9.029286 10.128575 10.602688 10.077396 9.028757 39 H 11.088520 12.080357 12.383968 11.772527 10.809201 40 H 9.900603 10.605992 10.423790 9.553113 8.808432 41 H 7.490974 8.284586 8.200092 7.335858 6.471756 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106326 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374715 33 H 4.664095 5.294522 6.644908 7.241356 8.686907 34 H 3.877925 4.602574 6.254227 6.589412 7.958679 35 H 6.017404 7.071570 9.156897 8.892208 9.919483 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940846 38 H 6.219151 4.854649 2.718949 2.747663 2.166344 39 H 8.166648 6.883728 5.063788 4.656661 3.406818 40 H 6.950094 6.186249 5.913347 4.627141 3.406991 41 H 4.470015 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125395 5.930432 7.121787 43 H 2.774476 3.498904 5.240923 5.406959 6.719446 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514779 13.762912 13.980269 12.975094 11.647436 33 H 9.542526 10.893596 11.451542 10.755938 9.386309 34 H 8.972987 10.252528 10.626294 9.791795 8.445584 35 H 11.171568 12.191698 12.097093 10.955530 9.814588 36 H 6.257556 7.326545 7.312980 6.216655 4.919296 37 H 2.892374 4.226071 5.273719 5.306896 4.315682 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324857 9.473225 9.583812 8.563343 7.278411 43 H 7.728782 8.978036 9.337702 8.526206 7.202057 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012837 5.207629 3.827116 0.000000 35 H 13.300734 6.174461 7.348739 4.269267 0.000000 36 H 8.629067 6.802466 5.446031 4.514025 5.833237 37 H 6.606350 10.720662 7.257671 7.001216 10.079052 38 H 4.580096 12.516862 9.272426 8.892855 11.458208 39 H 2.671814 14.649747 11.612889 11.070315 13.162568 40 H 2.675402 13.315046 11.383888 10.304208 11.068619 41 H 4.599145 10.896247 8.953761 7.886457 8.948022 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711543 5.130924 2.772920 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615604 2.223465 0.000000 39 H 8.329294 4.671250 2.453895 0.000000 40 H 6.537293 6.331607 4.959600 4.303347 0.000000 41 H 4.105427 4.795782 4.299968 4.959029 2.482000 42 H 2.687250 7.101650 8.496514 10.406139 8.900095 43 H 3.322580 6.073735 7.688784 9.800074 9.057597 41 42 43 41 H 0.000000 42 H 6.537949 0.000000 43 H 6.687910 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350502281 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000023 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1948. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1784 1280. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1948. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3195 1093. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000018 -0.000000032 2 9 -0.000000776 -0.000000190 0.000000350 3 9 -0.000000588 0.000000125 -0.000000060 4 8 -0.000000082 0.000000078 -0.000000124 5 1 -0.000000088 -0.000000023 0.000000025 6 7 -0.000000650 0.000000414 -0.000000474 7 7 -0.000000641 0.000000404 -0.000000385 8 7 -0.000000513 0.000000344 -0.000000415 9 7 0.000000253 -0.000000067 0.000000021 10 7 0.000001130 -0.000000421 0.000000359 11 6 -0.000000779 0.000000456 -0.000000415 12 6 -0.000000308 0.000000378 -0.000000417 13 6 -0.000000332 0.000000296 -0.000000328 14 6 -0.000000224 0.000000207 -0.000000101 15 6 -0.000000407 -0.000000018 0.000000070 16 6 -0.000000505 -0.000000053 0.000000140 17 6 -0.000000746 -0.000000082 0.000000238 18 6 -0.000000868 -0.000000098 0.000000290 19 6 -0.000000856 -0.000000025 0.000000168 20 6 -0.000000638 0.000000053 0.000000050 21 6 -0.000000095 0.000000047 -0.000000077 22 6 0.000000166 -0.000000002 0.000000016 23 6 0.000000609 -0.000000089 0.000000000 24 6 0.000000492 -0.000000126 0.000000082 25 6 0.000000626 -0.000000180 0.000000126 26 6 0.000000896 -0.000000224 0.000000128 27 6 0.000001009 -0.000000285 0.000000192 28 6 0.000000890 -0.000000303 0.000000248 29 6 0.000000646 -0.000000255 0.000000239 30 6 0.000000508 -0.000000200 0.000000175 31 6 0.000001024 -0.000000372 0.000000301 32 1 -0.000000970 0.000000476 -0.000000458 33 1 -0.000000212 0.000000362 -0.000000425 34 1 -0.000000403 -0.000000056 0.000000126 35 1 -0.000001030 -0.000000188 0.000000414 36 1 -0.000000201 0.000000049 -0.000000036 37 1 0.000000776 -0.000000115 0.000000026 38 1 0.000000985 -0.000000198 0.000000094 39 1 0.000001212 -0.000000315 0.000000198 40 1 0.000000542 -0.000000282 0.000000274 41 1 0.000000317 -0.000000170 0.000000172 42 1 -0.000000390 0.000000318 -0.000000349 43 1 -0.000000125 0.000000345 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001212 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000010 Search for a local minimum. Step number 180 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 1.00D-11 DEPred=-2.31D-12 R=-4.33D+00 Trust test=-4.33D+00 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.93542173D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 -0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 -0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94749 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 -0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06306 -0.00000 0.00000 -0.00001 -0.00001 -3.06308 D80 0.07793 -0.00000 0.00000 -0.00001 -0.00001 0.07791 D81 0.09102 -0.00000 0.00000 -0.00002 -0.00002 0.09100 D82 -3.05118 -0.00000 0.00000 -0.00002 -0.00002 -3.05120 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.035329D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184804 5.343186 7.723525 2 9 0 -0.332776 7.422831 1.451168 3 9 0 2.956451 10.172031 4.812074 4 8 0 2.719898 5.928275 5.038334 5 1 0 1.770032 5.751496 5.008542 6 7 0 5.165566 6.084203 1.616188 7 7 0 4.921300 8.146246 2.518976 8 7 0 4.750162 7.190529 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100703 9.169688 15.948711 11 6 0 5.167457 7.431755 1.436021 12 6 0 4.895175 5.971180 2.902124 13 6 0 4.418462 7.541085 4.817351 14 6 0 2.919769 7.320821 5.137693 15 6 0 2.017158 8.107174 4.122115 16 6 0 1.204389 7.406614 3.225047 17 6 0 0.443661 8.112371 2.303407 18 6 0 0.410583 9.510693 2.296938 19 6 0 1.250621 10.169608 3.163458 20 6 0 2.056176 9.500035 4.038300 21 6 0 2.568447 7.838159 6.474820 22 6 0 2.205177 7.114602 7.599464 23 6 0 1.744227 5.491289 9.353241 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086579 6.428556 12.150746 27 6 0 0.735326 6.902410 13.404879 28 6 0 0.556609 8.278248 13.604547 29 6 0 0.734907 9.169367 12.537027 30 6 0 1.085702 8.685215 11.287150 31 6 0 0.194128 8.770670 14.897385 32 1 0 5.361688 7.901453 0.481393 33 1 0 4.795018 5.055302 3.466189 34 1 0 1.195821 6.324220 3.179037 35 1 0 -0.316391 10.018548 1.665168 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577285 4.609405 9.956270 38 1 0 1.227718 5.360876 12.019492 39 1 0 0.600360 6.214919 14.232777 40 1 0 0.596809 10.233727 12.693959 41 1 0 1.225650 9.366192 10.455150 42 1 0 4.677845 8.588592 4.957665 43 1 0 5.001612 6.923054 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811280 7 N 6.514053 5.410070 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636032 4.766688 4.205559 4.229006 10 N 9.355177 14.604250 11.592048 11.725992 11.613397 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566543 5.616407 5.005368 3.049108 3.775153 13 C 4.273855 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498043 17 C 6.330691 1.343365 4.104842 4.175088 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830368 19 C 6.705315 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658659 4.204976 2.869093 2.959777 23 C 1.694703 8.395686 6.633327 4.445370 4.352560 24 C 2.561587 8.533873 6.094022 4.903810 4.849484 25 C 3.994698 9.757133 7.091415 6.362677 6.285009 26 C 4.688753 10.839009 8.447847 7.314671 7.206704 27 C 6.067121 12.012614 9.458336 8.653702 8.537780 28 C 6.771413 12.215865 9.308772 9.142331 9.041470 29 C 6.317567 11.273269 8.100339 8.406858 8.332551 30 C 5.007655 10.017596 6.901951 7.022750 6.963902 31 C 8.196018 13.523869 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449356 5.624784 6.165825 33 H 5.002101 5.996647 5.601130 2.745878 3.466134 34 H 4.753197 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159719 7.701146 5.218341 5.081489 38 H 4.401324 10.880085 8.836436 7.161362 7.042734 39 H 6.755793 12.872425 10.486160 9.439936 9.309640 40 H 7.151526 11.626074 8.227747 9.036206 8.973989 41 H 4.956443 9.342218 5.957295 6.587408 6.559566 42 H 4.939423 6.225821 2.343432 3.304142 4.062891 43 H 3.918035 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376277 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577735 12.911364 17 C 5.184798 4.482953 4.553413 6.620051 13.697028 18 C 5.900349 4.717794 5.056474 6.861015 13.665600 19 C 5.866121 4.240664 4.605395 6.137523 12.895294 20 C 5.215634 3.514260 3.595240 5.044301 12.108639 21 C 5.781670 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480514 7.990605 6.830285 2.306854 7.773970 24 C 8.884564 8.037239 7.014763 1.343506 6.862568 25 C 10.305961 9.343189 8.376692 2.437962 5.390933 26 C 11.301930 10.508403 9.462065 3.719419 4.831975 27 C 12.620212 11.729126 10.728542 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182517 10.905687 10.120752 4.213867 3.512525 30 C 10.813791 9.585571 8.770740 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785431 13.146948 35 H 6.747838 5.627424 6.073652 7.770592 14.310370 36 H 6.292397 4.772207 4.192588 2.556567 9.723058 37 H 9.198248 8.888477 7.676604 3.343991 7.714997 38 H 11.147133 10.566959 9.435005 4.079186 5.631210 39 H 13.417769 12.633831 11.585524 5.824472 3.488062 40 H 12.681053 11.251181 10.572441 4.851354 3.494584 41 H 10.218691 8.839059 8.129401 2.461586 5.654824 42 H 4.204201 2.490410 2.050041 4.793422 11.998971 43 H 3.981910 3.228107 2.077921 4.571245 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589398 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127858 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841170 7.195532 5.650442 4.743410 5.855085 24 C 9.039274 7.619400 5.695115 4.798117 5.768091 25 C 10.400925 9.043799 7.012344 6.164793 7.039773 26 C 11.509356 10.012572 8.131287 7.303399 8.254856 27 C 12.774097 11.334876 9.365844 8.561147 9.447976 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078871 10.971216 8.707082 7.933530 8.578063 30 C 10.736695 9.601392 7.367131 6.560579 7.248411 31 C 14.413015 13.184206 10.998362 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476453 3.726464 3.814478 2.793124 2.177823 35 H 6.067668 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666935 7.913520 6.563194 5.689704 6.816541 38 H 11.481286 9.846274 8.173432 7.352794 8.398448 39 H 13.641701 12.119758 10.246310 9.451097 10.383324 40 H 12.469283 11.511963 9.159492 8.424864 8.945173 41 H 10.031180 9.057578 6.731258 5.943815 6.505301 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689413 4.990836 4.258807 2.993473 22 C 4.496929 5.669806 6.089219 5.470135 4.288866 23 C 6.443187 7.632936 8.229558 7.774556 6.664529 24 C 6.548688 7.633807 7.999287 7.380096 6.304282 25 C 7.851817 8.847344 9.090756 8.413258 7.412849 26 C 8.979898 10.010927 10.346693 9.736206 8.728452 27 C 10.203099 11.171023 11.414681 10.762287 9.809439 28 C 10.436158 11.302922 11.375512 10.633684 9.759844 29 C 9.488977 10.292184 10.250908 9.440881 8.607174 30 C 8.163725 9.024855 9.053237 8.259842 7.358775 31 C 11.795116 12.613640 12.624015 11.864158 11.041690 32 H 5.005561 5.248925 5.513555 5.407298 5.112090 33 H 4.298771 5.443533 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861631 3.898282 2.685515 37 H 7.298821 8.492478 9.167834 8.784353 7.692201 38 H 9.029277 10.128562 10.602676 10.077388 9.028754 39 H 11.088512 12.080346 12.383957 11.772520 10.809197 40 H 9.900607 10.605997 10.423795 9.553116 8.808432 41 H 7.490980 8.284594 8.200100 7.335862 6.471758 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169838 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879505 10.032860 11.374716 33 H 4.664095 5.294522 6.644908 7.241356 8.686908 34 H 3.877924 4.602573 6.254224 6.589410 7.958676 35 H 6.017403 7.071568 9.156893 8.892204 9.919478 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219153 4.854650 2.718948 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950092 6.186248 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121789 43 H 2.774476 3.498905 5.240925 5.406961 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514782 13.762915 13.980270 12.975092 11.647434 33 H 9.542530 10.893599 11.451542 10.755936 9.386306 34 H 8.972980 10.252522 10.626292 9.791796 8.445586 35 H 11.171558 12.191688 12.097089 10.955531 9.814590 36 H 6.257557 7.326546 7.312980 6.216654 4.919294 37 H 2.892374 4.226071 5.273720 5.306897 4.315684 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324864 9.473231 9.583814 8.563340 7.278407 43 H 7.728790 8.978043 9.337703 8.526202 7.202052 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012834 5.207629 3.827118 0.000000 35 H 13.300729 6.174463 7.348741 4.269267 0.000000 36 H 8.629067 6.802466 5.446031 4.514025 5.833236 37 H 6.606351 10.720661 7.257671 7.001214 10.079048 38 H 4.580096 12.516867 9.272432 8.892845 11.458194 39 H 2.671814 14.649751 11.612894 11.070307 13.162554 40 H 2.675402 13.315042 11.383883 10.304212 11.068625 41 H 4.599145 10.896243 8.953756 7.886463 8.948030 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711545 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615606 2.223463 0.000000 39 H 8.329295 4.671249 2.453895 0.000000 40 H 6.537290 6.331609 4.959600 4.303347 0.000000 41 H 4.105424 4.795784 4.299968 4.959029 2.482000 42 H 2.687250 7.101651 8.496524 10.406148 8.900088 43 H 3.322580 6.073737 7.688797 9.800084 9.057589 41 42 43 41 H 0.000000 42 H 6.537940 0.000000 43 H 6.687900 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350706917 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000013 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2842 90. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 2849 2603. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000386 -0.000000009 -0.000000054 2 9 -0.000000770 -0.000000175 0.000000361 3 9 -0.000000616 0.000000117 -0.000000084 4 8 -0.000000085 0.000000097 -0.000000104 5 1 -0.000000051 0.000000006 0.000000022 6 7 -0.000000559 0.000000448 -0.000000454 7 7 -0.000000737 0.000000385 -0.000000395 8 7 -0.000000415 0.000000360 -0.000000355 9 7 0.000000255 -0.000000071 0.000000056 10 7 0.000001130 -0.000000422 0.000000357 11 6 -0.000000772 0.000000431 -0.000000452 12 6 -0.000000460 0.000000383 -0.000000432 13 6 -0.000000270 0.000000287 -0.000000328 14 6 -0.000000233 0.000000060 -0.000000106 15 6 -0.000000497 0.000000087 0.000000002 16 6 -0.000000523 -0.000000036 0.000000126 17 6 -0.000000715 -0.000000132 0.000000270 18 6 -0.000000896 -0.000000126 0.000000286 19 6 -0.000000805 -0.000000035 0.000000203 20 6 -0.000000607 0.000000048 0.000000060 21 6 -0.000000088 0.000000057 -0.000000041 22 6 0.000000145 -0.000000010 -0.000000035 23 6 0.000000577 -0.000000090 0.000000033 24 6 0.000000491 -0.000000100 0.000000057 25 6 0.000000642 -0.000000175 0.000000118 26 6 0.000000887 -0.000000214 0.000000136 27 6 0.000001025 -0.000000281 0.000000196 28 6 0.000000893 -0.000000307 0.000000238 29 6 0.000000628 -0.000000270 0.000000230 30 6 0.000000510 -0.000000208 0.000000177 31 6 0.000001020 -0.000000366 0.000000318 32 1 -0.000000962 0.000000480 -0.000000456 33 1 -0.000000214 0.000000359 -0.000000429 34 1 -0.000000394 -0.000000031 0.000000110 35 1 -0.000001037 -0.000000175 0.000000393 36 1 -0.000000188 0.000000054 -0.000000035 37 1 0.000000777 -0.000000128 0.000000033 38 1 0.000000995 -0.000000201 0.000000095 39 1 0.000001218 -0.000000309 0.000000204 40 1 0.000000536 -0.000000284 0.000000277 41 1 0.000000309 -0.000000173 0.000000166 42 1 -0.000000399 0.000000321 -0.000000342 43 1 -0.000000132 0.000000347 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001218 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000009 Search for a local minimum. Step number 181 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 Trust test= 0.00D+00 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.84477727D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06308 0.00000 0.00000 0.00002 0.00002 -3.06306 D80 0.07791 0.00000 0.00000 0.00002 0.00002 0.07793 D81 0.09100 0.00000 0.00000 0.00002 0.00002 0.09102 D82 -3.05120 0.00000 0.00000 0.00002 0.00002 -3.05118 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.145277D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184798 5.343186 7.723524 2 9 0 -0.332773 7.422840 1.451164 3 9 0 2.956457 10.172031 4.812076 4 8 0 2.719892 5.928275 5.038333 5 1 0 1.770026 5.751499 5.008541 6 7 0 5.165564 6.084199 1.616189 7 7 0 4.921302 8.146242 2.518978 8 7 0 4.750161 7.190525 3.460049 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100701 9.169687 15.948713 11 6 0 5.167458 7.431751 1.436023 12 6 0 4.895170 5.971176 2.902124 13 6 0 4.418460 7.541081 4.817353 14 6 0 2.919767 7.320820 5.137692 15 6 0 2.017159 8.107176 4.122114 16 6 0 1.204390 7.406618 3.225045 17 6 0 0.443664 8.112378 2.303404 18 6 0 0.410591 9.510700 2.296935 19 6 0 1.250629 10.169613 3.163457 20 6 0 2.056181 9.500037 4.038300 21 6 0 2.568445 7.838158 6.474820 22 6 0 2.205174 7.114602 7.599463 23 6 0 1.744223 5.491290 9.353241 24 6 0 1.633763 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086601 6.428558 12.150751 27 6 0 0.735347 6.902412 13.404885 28 6 0 0.556609 8.278247 13.604548 29 6 0 0.734887 9.169364 12.537023 30 6 0 1.085681 8.685214 11.287146 31 6 0 0.194129 8.770669 14.897387 32 1 0 5.361693 7.901450 0.481396 33 1 0 4.795010 5.055297 3.466188 34 1 0 1.195819 6.324225 3.179034 35 1 0 -0.316381 10.018558 1.665164 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577279 4.609406 9.956270 38 1 0 1.227757 5.360879 12.019501 39 1 0 0.600399 6.214922 14.232787 40 1 0 0.596773 10.233723 12.693951 41 1 0 1.225613 9.366188 10.455142 42 1 0 4.677846 8.588587 4.957667 43 1 0 5.001609 6.923048 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071466 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836199 5.661352 5.639522 4.209120 4.811281 7 N 6.514052 5.410069 3.636307 4.014066 4.675816 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636035 4.766688 4.205559 4.229006 10 N 9.355177 14.604255 11.592049 11.725992 11.613397 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566542 5.616405 5.005367 3.049108 3.775153 13 C 4.273853 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045322 2.347293 3.638119 2.787519 2.498044 17 C 6.330694 1.343365 4.104842 4.175088 3.827630 18 C 7.068511 2.372146 3.639330 5.067731 4.830369 19 C 6.705317 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959778 23 C 1.694703 8.395691 6.633327 4.445370 4.352562 24 C 2.561587 8.533877 6.094022 4.903810 4.849485 25 C 3.994698 9.757137 7.091415 6.362677 6.285009 26 C 4.688753 10.839022 8.447846 7.314671 7.206708 27 C 6.067120 12.012626 9.458335 8.653702 8.537784 28 C 6.771413 12.215870 9.308773 9.142331 9.041470 29 C 6.317567 11.273266 8.100341 8.406858 8.332548 30 C 5.007654 10.017592 6.901953 7.022750 6.963899 31 C 8.196017 13.523874 10.550250 10.566911 10.458877 32 H 8.311787 5.796245 5.449356 5.624785 6.165826 33 H 5.002100 5.996645 5.601130 2.745878 3.466134 34 H 4.753200 2.555207 4.535667 2.436507 2.001206 35 H 8.051008 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159724 7.701147 5.218341 5.081491 38 H 4.401324 10.880105 8.836433 7.161362 7.042740 39 H 6.755793 12.872442 10.486158 9.439936 9.309645 40 H 7.151526 11.626065 8.227751 9.036206 8.973984 41 H 4.956442 9.342205 5.957298 6.587408 6.559560 42 H 4.939421 6.225821 2.343432 3.304142 4.062891 43 H 3.918032 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061621 16 C 4.475278 3.854998 3.560115 5.577737 12.911367 17 C 5.184796 4.482952 4.553411 6.620054 13.697033 18 C 5.900347 4.717792 5.056473 6.861018 13.665604 19 C 5.866120 4.240663 4.605394 6.137525 12.895298 20 C 5.215634 3.514259 3.595240 5.044302 12.108642 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480513 7.990604 6.830284 2.306854 7.773969 24 C 8.884563 8.037238 7.014761 1.343506 6.862568 25 C 10.305960 9.343188 8.376690 2.437962 5.390933 26 C 11.301926 10.508397 9.462059 3.719418 4.831976 27 C 12.620208 11.729121 10.728537 4.859947 3.508643 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182519 10.905690 10.120755 4.213868 3.512525 30 C 10.813793 9.585574 8.770744 2.828773 4.834504 31 C 14.433381 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025321 34 H 4.273052 4.199362 3.669168 5.785433 13.146950 35 H 6.747836 5.627423 6.073650 7.770595 14.310376 36 H 6.292397 4.772206 4.192588 2.556567 9.723058 37 H 9.198247 8.888476 7.676603 3.343991 7.714996 38 H 11.147126 10.566950 9.434996 4.079185 5.631210 39 H 13.417763 12.633824 11.585517 5.824472 3.488062 40 H 12.681058 11.251187 10.572447 4.851355 3.494584 41 H 10.218697 8.839066 8.129408 2.461588 5.654825 42 H 4.204201 2.490410 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348235 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621120 23 C 8.841169 7.195531 5.650440 4.743410 5.855087 24 C 9.039274 7.619399 5.695113 4.798117 5.768093 25 C 10.400924 9.043798 7.012343 6.164793 7.039774 26 C 11.509352 10.012567 8.131281 7.303398 8.254859 27 C 12.774093 11.334871 9.365838 8.561146 9.447980 28 C 13.040302 11.776569 9.626636 8.842445 9.595782 29 C 12.078874 10.971219 8.707085 7.933531 8.578062 30 C 10.736698 9.601395 7.367135 6.560580 7.248410 31 C 14.413015 13.184205 10.998361 10.236346 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067666 6.713541 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672326 37 H 9.666934 7.913519 6.563192 5.689704 6.816543 38 H 11.481278 9.846265 8.173420 7.352792 8.398453 39 H 13.641695 12.119752 10.246301 9.451096 10.383329 40 H 12.469288 11.511968 9.159499 8.424865 8.945171 41 H 10.031186 9.057584 6.731267 5.943817 6.505298 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089221 5.470137 4.288867 23 C 6.443190 7.632939 8.229562 7.774559 6.664531 24 C 6.548691 7.633811 7.999291 7.380098 6.304284 25 C 7.851820 8.847348 9.090760 8.413261 7.412851 26 C 8.979906 10.010937 10.346704 9.736213 8.728455 27 C 10.203106 11.171033 11.414692 10.762294 9.809443 28 C 10.436161 11.302926 11.375517 10.633688 9.759846 29 C 9.488975 10.292181 10.250906 9.440881 8.607175 30 C 8.163723 9.024852 9.053235 8.259841 7.358775 31 C 11.795119 12.613644 12.624020 11.864162 11.041693 32 H 5.005561 5.248924 5.513554 5.407297 5.112089 33 H 4.298770 5.443531 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298824 8.492482 9.167838 8.784356 7.692203 38 H 9.029288 10.128578 10.602691 10.077398 9.028758 39 H 11.088522 12.080360 12.383971 11.772529 10.809202 40 H 9.900602 10.605990 10.423789 9.553113 8.808432 41 H 7.490973 8.284584 8.200091 7.335856 6.471756 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161620 3.791413 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644907 7.241355 8.686907 34 H 3.877925 4.602574 6.254227 6.589413 7.958679 35 H 6.017404 7.071570 9.156898 8.892209 9.919484 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940845 38 H 6.219151 4.854649 2.718949 2.747663 2.166344 39 H 8.166648 6.883727 5.063788 4.656661 3.406818 40 H 6.950094 6.186249 5.913346 4.627141 3.406991 41 H 4.470015 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125395 5.930431 7.121787 43 H 2.774476 3.498904 5.240922 5.406959 6.719446 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514778 13.762911 13.980269 12.975095 11.647437 33 H 9.542525 10.893594 11.451541 10.755938 9.386309 34 H 8.972988 10.252529 10.626295 9.791794 8.445583 35 H 11.171571 12.191700 12.097095 10.955529 9.814587 36 H 6.257556 7.326545 7.312980 6.216656 4.919296 37 H 2.892374 4.226071 5.273718 5.306895 4.315682 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324856 9.473224 9.583812 8.563344 7.278412 43 H 7.728780 8.978035 9.337701 8.526207 7.202058 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012837 5.207629 3.827116 0.000000 35 H 13.300736 6.174461 7.348739 4.269267 0.000000 36 H 8.629067 6.802466 5.446031 4.514025 5.833237 37 H 6.606349 10.720661 7.257670 7.001217 10.079053 38 H 4.580096 12.516860 9.272423 8.892857 11.458212 39 H 2.671814 14.649746 11.612887 11.070317 13.162571 40 H 2.675402 13.315047 11.383888 10.304207 11.068618 41 H 4.599145 10.896248 8.953762 7.886455 8.948020 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711543 5.130924 2.772920 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615603 2.223466 0.000000 39 H 8.329293 4.671250 2.453895 0.000000 40 H 6.537293 6.331607 4.959600 4.303347 0.000000 41 H 4.105428 4.795782 4.299968 4.959029 2.482000 42 H 2.687250 7.101649 8.496511 10.406137 8.900097 43 H 3.322580 6.073734 7.688780 9.800071 9.057598 41 42 43 41 H 0.000000 42 H 6.537951 0.000000 43 H 6.687912 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350419085 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000016 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2137. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3237 1117. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2137. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3351 2686. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000346 0.000000010 -0.000000005 2 9 -0.000000797 -0.000000207 0.000000323 3 9 -0.000000654 0.000000083 -0.000000110 4 8 -0.000000136 0.000000059 -0.000000115 5 1 -0.000000021 0.000000010 0.000000024 6 7 -0.000000632 0.000000430 -0.000000464 7 7 -0.000000659 0.000000408 -0.000000376 8 7 -0.000000503 0.000000323 -0.000000386 9 7 0.000000251 -0.000000163 0.000000020 10 7 0.000001131 -0.000000424 0.000000353 11 6 -0.000000778 0.000000431 -0.000000442 12 6 -0.000000339 0.000000386 -0.000000412 13 6 -0.000000270 0.000000302 -0.000000316 14 6 -0.000000258 0.000000086 -0.000000050 15 6 -0.000000424 0.000000041 0.000000059 16 6 -0.000000509 -0.000000040 0.000000127 17 6 -0.000000748 -0.000000251 0.000000259 18 6 -0.000000956 -0.000000229 0.000000184 19 6 -0.000000736 0.000000332 0.000000296 20 6 -0.000000518 -0.000000030 0.000000141 21 6 -0.000000128 0.000000053 0.000000021 22 6 0.000000183 0.000000039 -0.000000034 23 6 0.000000611 -0.000000057 -0.000000028 24 6 0.000000496 -0.000000073 0.000000058 25 6 0.000000634 -0.000000177 0.000000104 26 6 0.000000889 -0.000000213 0.000000140 27 6 0.000000999 -0.000000220 0.000000206 28 6 0.000000890 -0.000000298 0.000000250 29 6 0.000000642 -0.000000304 0.000000277 30 6 0.000000501 -0.000000198 0.000000204 31 6 0.000001048 -0.000000405 0.000000216 32 1 -0.000000970 0.000000482 -0.000000461 33 1 -0.000000211 0.000000375 -0.000000432 34 1 -0.000000400 -0.000000046 0.000000122 35 1 -0.000001085 -0.000000134 0.000000363 36 1 -0.000000195 0.000000018 -0.000000051 37 1 0.000000781 -0.000000098 0.000000013 38 1 0.000000969 -0.000000193 0.000000091 39 1 0.000001199 -0.000000307 0.000000173 40 1 0.000000564 -0.000000305 0.000000270 41 1 0.000000332 -0.000000179 0.000000188 42 1 -0.000000393 0.000000320 -0.000000353 43 1 -0.000000145 0.000000364 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001199 RMS 0.000000433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000040 Search for a local minimum. Step number 182 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 2.05D-11 DEPred=-1.15D-12 R=-1.79D+01 Trust test=-1.79D+01 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.87907823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 -0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12875 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13039 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89653 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01212 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89376 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 -0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11805 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 -0.00001 -0.00001 -3.12294 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06306 -0.00000 0.00000 -0.00006 -0.00006 -3.06312 D80 0.07793 -0.00000 0.00000 -0.00006 -0.00006 0.07787 D81 0.09102 -0.00000 0.00000 -0.00006 -0.00006 0.09096 D82 -3.05118 -0.00000 0.00000 -0.00006 -0.00006 -3.05124 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13939 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00001 0.00001 3.13323 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.175075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184816 5.343187 7.723527 2 9 0 -0.332781 7.422809 1.451177 3 9 0 2.956440 10.172031 4.812071 4 8 0 2.719911 5.928275 5.038336 5 1 0 1.770046 5.751490 5.008545 6 7 0 5.165570 6.084215 1.616185 7 7 0 4.921294 8.146257 2.518972 8 7 0 4.750164 7.190540 3.460045 9 7 0 1.883261 7.714275 8.752760 10 7 0 -0.100706 9.169691 15.948709 11 6 0 5.167453 7.431767 1.436017 12 6 0 4.895182 5.971191 2.902122 13 6 0 4.418464 7.541095 4.817349 14 6 0 2.919774 7.320822 5.137693 15 6 0 2.017156 8.107168 4.122117 16 6 0 1.204389 7.406602 3.225052 17 6 0 0.443654 8.112354 2.303412 18 6 0 0.410569 9.510676 2.296942 19 6 0 1.250605 10.169598 3.163460 20 6 0 2.056166 9.500029 4.038300 21 6 0 2.568450 7.838159 6.474821 22 6 0 2.205183 7.114602 7.599465 23 6 0 1.744236 5.491290 9.353242 24 6 0 1.633768 6.831453 9.734283 25 6 0 1.264326 7.310651 11.076048 26 6 0 1.086532 6.428552 12.150734 27 6 0 0.735277 6.902408 13.404867 28 6 0 0.556607 8.278250 13.604546 29 6 0 0.734953 9.169372 12.537037 30 6 0 1.085748 8.685220 11.287160 31 6 0 0.194125 8.770672 14.897383 32 1 0 5.361679 7.901466 0.481388 33 1 0 4.795032 5.055312 3.466187 34 1 0 1.195827 6.324209 3.179043 35 1 0 -0.316410 10.018526 1.665173 36 1 0 2.580950 8.914993 6.606242 37 1 0 1.577300 4.609405 9.956272 38 1 0 1.227630 5.360868 12.019471 39 1 0 0.600274 6.214913 14.232756 40 1 0 0.596892 10.233736 12.693976 41 1 0 1.225732 9.366199 10.455169 42 1 0 4.677842 8.588603 4.957661 43 1 0 5.001620 6.923068 5.505280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071457 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799804 4.941687 4.256361 0.000000 5 H 2.776666 4.457584 4.581191 0.966635 0.000000 6 N 6.836202 5.661354 5.639521 4.209120 4.811279 7 N 6.514055 5.410071 3.636306 4.014067 4.675815 8 N 5.307637 5.470451 3.732923 2.864655 3.653741 9 N 2.602368 7.636028 4.766687 4.205559 4.229006 10 N 9.355178 14.604242 11.592045 11.725992 11.613397 11 C 7.265746 5.500262 4.878050 4.607348 5.208518 12 C 5.566546 5.616408 5.005366 3.049109 3.775152 13 C 4.273858 5.824040 3.009879 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542891 3.622772 2.371065 2.465948 2.529039 16 C 5.045315 2.347293 3.638119 2.787519 2.498042 17 C 6.330685 1.343365 4.104842 4.175088 3.827628 18 C 7.068504 2.372146 3.639330 5.067731 4.830367 19 C 6.705312 3.603314 2.372298 4.864447 4.815997 20 C 5.556689 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816069 2.891752 2.394596 2.672378 22 C 1.775872 6.658656 4.204976 2.869093 2.959777 23 C 1.694703 8.395678 6.633326 4.445370 4.352558 24 C 2.561587 8.533866 6.094021 4.903810 4.849483 25 C 3.994698 9.757125 7.091414 6.362677 6.285008 26 C 4.688753 10.838982 8.447849 7.314670 7.206696 27 C 6.067121 12.012588 9.458337 8.653701 8.537773 28 C 6.771413 12.215857 9.308771 9.142331 9.041470 29 C 6.317568 11.273279 8.100334 8.406859 8.332557 30 C 5.007656 10.017608 6.901947 7.022751 6.963909 31 C 8.196018 13.523862 10.550246 10.566911 10.458876 32 H 8.311789 5.796247 5.449354 5.624784 6.165823 33 H 5.002105 5.996647 5.601129 2.745878 3.466133 34 H 4.753193 2.555207 4.535667 2.436507 2.001203 35 H 8.050999 2.604575 4.542915 6.109634 5.808531 36 H 3.763383 6.106647 2.222653 3.376111 3.635650 37 H 2.427480 9.159711 7.701145 5.218339 5.081487 38 H 4.401324 10.880043 8.836441 7.161362 7.042719 39 H 6.755793 12.872388 10.486162 9.439935 9.309629 40 H 7.151527 11.626098 8.227740 9.036207 8.974000 41 H 4.956444 9.342248 5.957286 6.587410 6.559581 42 H 4.939426 6.225821 2.343431 3.304142 4.062890 43 H 3.918040 6.718730 3.901162 2.532558 3.473099 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022554 6.948120 6.042042 0.000000 10 N 15.578032 14.374482 13.543069 7.605000 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348747 6.807348 14.331878 13 C 3.595569 2.429320 1.440551 4.684518 12.123630 14 C 4.355895 3.397812 2.486324 3.781253 11.376277 15 C 4.503837 3.317472 2.957682 4.649210 12.061615 16 C 4.475279 3.855000 3.560116 5.577732 12.911359 17 C 5.184797 4.482954 4.553413 6.620047 13.697022 18 C 5.900348 4.717794 5.056474 6.861010 13.665592 19 C 5.866120 4.240664 4.605395 6.137519 12.895288 20 C 5.215633 3.514259 3.595239 5.044299 12.108636 21 C 5.781669 4.612975 3.777322 2.381982 9.932367 22 C 6.754645 5.852604 4.859783 1.339154 8.902269 23 C 8.480516 7.990607 6.830288 2.306853 7.773971 24 C 8.884566 8.037241 7.014765 1.343506 6.862568 25 C 10.305963 9.343190 8.376694 2.437962 5.390933 26 C 11.301940 10.508413 9.462077 3.719420 4.831975 27 C 12.620221 11.729135 10.728552 4.859948 3.508642 28 C 13.029856 11.914607 11.030863 5.061413 2.592649 29 C 12.182511 10.905679 10.120745 4.213866 3.512525 30 C 10.813785 9.585563 8.770732 2.828770 4.834503 31 C 14.433383 13.265032 12.412373 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452478 33 H 2.149057 3.235289 2.135708 6.595177 14.025324 34 H 4.273054 4.199365 3.669170 5.785428 13.146943 35 H 6.747838 5.627425 6.073652 7.770586 14.310361 36 H 6.292396 4.772205 4.192587 2.556567 9.723057 37 H 9.198250 8.888478 7.676607 3.343991 7.714999 38 H 11.147151 10.566979 9.435027 4.079189 5.631209 39 H 13.417783 12.633845 11.585540 5.824474 3.488062 40 H 12.681042 11.251166 10.572427 4.851352 3.494584 41 H 10.218678 8.839041 8.129383 2.461583 5.654824 42 H 4.204201 2.490410 2.050041 4.793424 11.998971 43 H 3.981911 3.228107 2.077921 4.571248 11.838339 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332063 3.274374 1.548294 0.000000 15 C 4.194719 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589398 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127858 4.377378 2.807529 19 C 5.081483 5.565776 4.436182 3.846979 2.400050 20 C 4.552987 4.669434 3.166196 2.589098 1.395926 21 C 5.684145 4.654399 2.501602 1.476136 2.431359 22 C 6.845708 5.532497 3.580597 2.571670 3.621117 23 C 8.841172 7.195536 5.650445 4.743409 5.855082 24 C 9.039276 7.619403 5.695118 4.798117 5.768088 25 C 10.400926 9.043802 7.012347 6.164793 7.039769 26 C 11.509366 10.012584 8.131301 7.303401 8.254847 27 C 12.774105 11.334886 9.365856 8.561148 9.447969 28 C 13.040303 11.776572 9.626639 8.842444 9.595777 29 C 12.078864 10.971210 8.707073 7.933528 8.578065 30 C 10.736688 9.601386 7.367121 6.560577 7.248414 31 C 14.413015 13.184208 10.998363 10.236345 10.948518 32 H 1.081507 3.131059 4.451974 5.289728 4.948035 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476454 3.726465 3.814479 2.793124 2.177823 35 H 6.067668 6.713543 6.204266 5.459752 3.890423 36 H 5.968348 5.267082 2.909329 2.193814 2.672325 37 H 9.666936 7.913523 6.563197 5.689703 6.816538 38 H 11.481303 9.846294 8.173456 7.352798 8.398436 39 H 13.641714 12.119774 10.246328 9.451099 10.383314 40 H 12.469270 11.511951 9.159476 8.424860 8.945178 41 H 10.031165 9.057564 6.731237 5.943811 6.505310 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764068 2.371308 1.375024 0.000000 20 C 2.401944 2.745118 2.395919 1.364770 0.000000 21 C 3.550761 4.689413 4.990835 4.258807 2.993473 22 C 4.496926 5.669803 6.089216 5.470133 4.288865 23 C 6.443181 7.632928 8.229551 7.774551 6.664526 24 C 6.548683 7.633801 7.999280 7.380091 6.304279 25 C 7.851811 8.847337 9.090749 8.413253 7.412846 26 C 8.979882 10.010905 10.346672 9.736192 8.728445 27 C 10.203084 11.171003 11.414661 10.762273 9.809432 28 C 10.436153 11.302915 11.375504 10.633678 9.759840 29 C 9.488982 10.292191 10.250914 9.440884 8.607175 30 C 8.163732 9.024864 9.053246 8.259846 7.358777 31 C 11.795111 12.613633 12.624007 11.864152 11.041686 32 H 5.005561 5.248925 5.513555 5.407297 5.112088 33 H 4.298771 5.443532 6.359317 6.229809 5.252067 34 H 1.083405 2.128369 3.398280 3.845811 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298815 8.492471 9.167827 8.784348 7.692198 38 H 9.029252 10.128529 10.602645 10.077368 9.028744 39 H 11.088491 12.080317 12.383929 11.772501 10.809188 40 H 9.900620 10.606015 10.423812 9.553125 8.808436 41 H 7.490999 8.284618 8.200123 7.335877 6.471764 42 H 4.057578 5.019980 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169838 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033164 4.736676 3.022746 2.510186 1.401663 27 C 7.229225 5.992357 4.407370 3.779618 2.422799 28 C 7.421197 6.335051 5.220267 4.269945 2.798288 29 C 6.471808 5.546465 4.968248 3.758878 2.422719 30 C 5.106322 4.161619 3.791416 2.479558 1.402105 31 C 8.800372 7.748970 6.625307 5.700065 4.228427 32 H 6.612667 7.826214 9.879506 10.032861 11.374717 33 H 4.664095 5.294524 6.644912 7.241360 8.686911 34 H 3.877924 4.602570 6.254218 6.589405 7.958671 35 H 6.017402 7.071564 9.156885 8.892196 9.919470 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496397 1.081311 2.233823 2.940847 38 H 6.219158 4.854653 2.718946 2.747664 2.166344 39 H 8.166652 6.883729 5.063786 4.656661 3.406818 40 H 6.950088 6.186247 5.913349 4.627141 3.406991 41 H 4.470007 3.766173 4.061774 2.666666 2.147617 42 H 2.704528 3.907153 6.125401 5.930437 7.121792 43 H 2.774476 3.498908 5.240931 5.406967 6.719453 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790148 2.427397 1.401956 0.000000 30 C 2.416259 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514791 13.762922 13.980270 12.975085 11.647427 33 H 9.542543 10.893610 11.451546 10.755931 9.386301 34 H 8.972963 10.252507 10.626287 9.791802 8.445593 35 H 11.171533 12.191663 12.097080 10.955539 9.814600 36 H 6.257560 7.326548 7.312979 6.216650 4.919290 37 H 2.892372 4.226071 5.273722 5.306901 4.315687 38 H 1.084937 2.130276 3.387307 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409144 2.157472 1.084695 2.148491 41 H 3.394714 3.874472 3.398520 2.147971 1.084222 42 H 8.324880 9.473245 9.583815 8.563329 7.278395 43 H 7.728812 8.978062 9.337707 8.526191 7.202040 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870295 4.163016 0.000000 34 H 12.012830 5.207630 3.827118 0.000000 35 H 13.300720 6.174463 7.348741 4.269267 0.000000 36 H 8.629066 6.802465 5.446030 4.514025 5.833236 37 H 6.606353 10.720663 7.257674 7.001207 10.079040 38 H 4.580095 12.516883 9.272454 8.892818 11.458156 39 H 2.671814 14.649763 11.612910 11.070284 13.162519 40 H 2.675402 13.315029 11.383873 10.304226 11.068646 41 H 4.599145 10.896229 8.953743 7.886482 8.948058 42 H 10.905729 4.580045 3.836974 4.518340 6.150424 43 H 10.711548 5.130925 2.772920 4.500453 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546900 0.000000 38 H 6.615613 2.223456 0.000000 39 H 8.329299 4.671247 2.453894 0.000000 40 H 6.537284 6.331613 4.959600 4.303346 0.000000 41 H 4.105415 4.795789 4.299968 4.959029 2.481999 42 H 2.687249 7.101654 8.496553 10.406169 8.900067 43 H 3.322579 6.073742 7.688834 9.800111 9.057567 41 42 43 41 H 0.000000 42 H 6.537913 0.000000 43 H 6.687871 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156147 0.0582935 0.0551797 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2352445245 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000053 -0.000031 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2385. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2892 2745. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2385. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-15 for 1717 221. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000410 -0.000000047 -0.000000059 2 9 -0.000000737 -0.000000137 0.000000407 3 9 -0.000000516 0.000000198 -0.000000021 4 8 0.000000010 0.000000175 -0.000000096 5 1 -0.000000160 -0.000000049 0.000000011 6 7 -0.000000516 0.000000440 -0.000000441 7 7 -0.000000789 0.000000372 -0.000000427 8 7 -0.000000339 0.000000392 -0.000000343 9 7 0.000000256 0.000000041 0.000000073 10 7 0.000001130 -0.000000422 0.000000357 11 6 -0.000000769 0.000000456 -0.000000435 12 6 -0.000000534 0.000000371 -0.000000458 13 6 -0.000000318 0.000000283 -0.000000342 14 6 -0.000000178 0.000000161 -0.000000139 15 6 -0.000000524 0.000000024 -0.000000029 16 6 -0.000000505 -0.000000026 0.000000177 17 6 -0.000000702 0.000000136 0.000000250 18 6 -0.000000807 -0.000000060 0.000000421 19 6 -0.000001021 -0.000000364 -0.000000051 20 6 -0.000000731 0.000000032 0.000000002 21 6 -0.000000044 0.000000031 -0.000000150 22 6 0.000000100 -0.000000040 -0.000000017 23 6 0.000000553 -0.000000163 0.000000068 24 6 0.000000503 -0.000000137 0.000000044 25 6 0.000000639 -0.000000192 0.000000153 26 6 0.000000875 -0.000000230 0.000000150 27 6 0.000001044 -0.000000352 0.000000170 28 6 0.000000883 -0.000000297 0.000000270 29 6 0.000000625 -0.000000230 0.000000197 30 6 0.000000525 -0.000000190 0.000000143 31 6 0.000000999 -0.000000334 0.000000396 32 1 -0.000000954 0.000000478 -0.000000457 33 1 -0.000000214 0.000000334 -0.000000425 34 1 -0.000000388 -0.000000038 0.000000096 35 1 -0.000000938 -0.000000240 0.000000468 36 1 -0.000000182 0.000000078 -0.000000022 37 1 0.000000770 -0.000000149 0.000000049 38 1 0.000001013 -0.000000205 0.000000096 39 1 0.000001230 -0.000000317 0.000000229 40 1 0.000000516 -0.000000255 0.000000281 41 1 0.000000294 -0.000000161 0.000000140 42 1 -0.000000395 0.000000314 -0.000000335 43 1 -0.000000111 0.000000318 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001230 RMS 0.000000435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000049 Search for a local minimum. Step number 183 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -9.55D-12 DEPred=-1.18D-11 R= 8.13D-01 Trust test= 8.13D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.54669033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 -0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12280 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12875 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13039 0.00000 0.00000 -0.00001 -0.00001 3.13038 D5 -2.89653 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01212 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89376 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10156 D65 0.09642 0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11805 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12294 -0.00000 0.00000 0.00001 0.00001 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06312 0.00000 0.00000 0.00006 0.00006 -3.06305 D80 0.07787 0.00000 0.00000 0.00006 0.00006 0.07793 D81 0.09096 0.00000 0.00000 0.00007 0.00007 0.09103 D82 -3.05124 0.00000 0.00000 0.00007 0.00007 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13939 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13323 -0.00000 0.00000 -0.00001 -0.00001 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.346104D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184797 5.343185 7.723524 2 9 0 -0.332772 7.422842 1.451163 3 9 0 2.956457 10.172030 4.812076 4 8 0 2.719891 5.928275 5.038333 5 1 0 1.770024 5.751499 5.008540 6 7 0 5.165564 6.084199 1.616189 7 7 0 4.921302 8.146241 2.518979 8 7 0 4.750161 7.190524 3.460049 9 7 0 1.883256 7.714275 8.752760 10 7 0 -0.100700 9.169687 15.948713 11 6 0 5.167459 7.431751 1.436024 12 6 0 4.895169 5.971175 2.902124 13 6 0 4.418460 7.541080 4.817353 14 6 0 2.919766 7.320820 5.137692 15 6 0 2.017159 8.107176 4.122114 16 6 0 1.204390 7.406619 3.225044 17 6 0 0.443665 8.112379 2.303403 18 6 0 0.410592 9.510701 2.296935 19 6 0 1.250629 10.169613 3.163457 20 6 0 2.056181 9.500037 4.038300 21 6 0 2.568444 7.838158 6.474820 22 6 0 2.205173 7.114601 7.599463 23 6 0 1.744221 5.491289 9.353241 24 6 0 1.633762 6.831453 9.734283 25 6 0 1.264325 7.310650 11.076049 26 6 0 1.086604 6.428558 12.150752 27 6 0 0.735352 6.902412 13.404886 28 6 0 0.556610 8.278248 13.604549 29 6 0 0.734883 9.169364 12.537022 30 6 0 1.085677 8.685213 11.287145 31 6 0 0.194130 8.770669 14.897387 32 1 0 5.361694 7.901450 0.481396 33 1 0 4.795009 5.055296 3.466188 34 1 0 1.195819 6.324226 3.179033 35 1 0 -0.316379 10.018559 1.665163 36 1 0 2.580951 8.914991 6.606243 37 1 0 1.577277 4.609405 9.956270 38 1 0 1.227764 5.360880 12.019503 39 1 0 0.600407 6.214923 14.232789 40 1 0 0.596766 10.233723 12.693950 41 1 0 1.225606 9.366187 10.455140 42 1 0 4.677847 8.588586 4.957668 43 1 0 5.001608 6.923046 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071467 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776670 4.457587 4.581192 0.966635 0.000000 6 N 6.836200 5.661352 5.639523 4.209121 4.811281 7 N 6.514052 5.410068 3.636308 4.014066 4.675816 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636036 4.766688 4.205559 4.229007 10 N 9.355177 14.604256 11.592048 11.725992 11.613398 11 C 7.265744 5.500259 4.878052 4.607348 5.208520 12 C 5.566542 5.616405 5.005368 3.049109 3.775152 13 C 4.273853 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045323 2.347293 3.638119 2.787519 2.498044 17 C 6.330694 1.343365 4.104842 4.175088 3.827630 18 C 7.068512 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864447 4.815998 20 C 5.556693 4.088412 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891753 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395692 6.633327 4.445371 4.352563 24 C 2.561587 8.533878 6.094021 4.903810 4.849486 25 C 3.994698 9.757138 7.091415 6.362677 6.285010 26 C 4.688753 10.839024 8.447846 7.314672 7.206710 27 C 6.067121 12.012629 9.458335 8.653702 8.537785 28 C 6.771413 12.215871 9.308773 9.142331 9.041471 29 C 6.317567 11.273265 8.100341 8.406858 8.332549 30 C 5.007654 10.017591 6.901953 7.022750 6.963899 31 C 8.196017 13.523875 10.550249 10.566912 10.458878 32 H 8.311787 5.796245 5.449357 5.624785 6.165826 33 H 5.002100 5.996645 5.601130 2.745878 3.466134 34 H 4.753201 2.555207 4.535667 2.436507 2.001206 35 H 8.051009 2.604575 4.542914 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159725 7.701147 5.218341 5.081492 38 H 4.401324 10.880109 8.836433 7.161363 7.042743 39 H 6.755793 12.872446 10.486157 9.439937 9.309647 40 H 7.151526 11.626063 8.227750 9.036206 8.973984 41 H 4.956442 9.342203 5.957298 6.587407 6.559560 42 H 4.939421 6.225821 2.343433 3.304141 4.062891 43 H 3.918032 6.718728 3.901164 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042040 0.000000 10 N 15.578030 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317471 2.957682 4.649213 12.061621 16 C 4.475278 3.854997 3.560115 5.577738 12.911368 17 C 5.184796 4.482951 4.553411 6.620054 13.697033 18 C 5.900347 4.717792 5.056473 6.861018 13.665605 19 C 5.866120 4.240663 4.605395 6.137525 12.895298 20 C 5.215634 3.514259 3.595240 5.044302 12.108642 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990604 6.830284 2.306854 7.773969 24 C 8.884563 8.037238 7.014761 1.343506 6.862568 25 C 10.305960 9.343187 8.376690 2.437962 5.390933 26 C 11.301926 10.508397 9.462059 3.719418 4.831976 27 C 12.620208 11.729121 10.728536 4.859947 3.508643 28 C 13.029853 11.914605 11.030860 5.061413 2.592649 29 C 12.182520 10.905690 10.120756 4.213868 3.512525 30 C 10.813794 9.585575 8.770744 2.828773 4.834504 31 C 14.433381 13.265031 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273052 4.199361 3.669167 5.785434 13.146952 35 H 6.747836 5.627422 6.073650 7.770595 14.310377 36 H 6.292397 4.772206 4.192588 2.556567 9.723058 37 H 9.198248 8.888476 7.676604 3.343991 7.714996 38 H 11.147125 10.566949 9.434994 4.079184 5.631210 39 H 13.417762 12.633823 11.585516 5.824472 3.488062 40 H 12.681059 11.251187 10.572448 4.851355 3.494584 41 H 10.218698 8.839066 8.129409 2.461588 5.654825 42 H 4.204201 2.490411 2.050041 4.793421 11.998969 43 H 3.981910 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786003 2.563214 1.569859 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621120 23 C 8.841169 7.195531 5.650440 4.743410 5.855087 24 C 9.039274 7.619399 5.695113 4.798117 5.768093 25 C 10.400924 9.043798 7.012342 6.164793 7.039774 26 C 11.509352 10.012566 8.131280 7.303398 8.254860 27 C 12.774093 11.334871 9.365837 8.561146 9.447981 28 C 13.040302 11.776569 9.626635 8.842445 9.595782 29 C 12.078874 10.971219 8.707086 7.933531 8.578062 30 C 10.736698 9.601396 7.367136 6.560580 7.248410 31 C 14.413015 13.184205 10.998361 10.236346 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178596 34 H 4.476451 3.726462 3.814478 2.793124 2.177823 35 H 6.067665 6.713541 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672326 37 H 9.666935 7.913520 6.563193 5.689704 6.816544 38 H 11.481277 9.846264 8.173419 7.352792 8.398454 39 H 13.641695 12.119751 10.246300 9.451096 10.383330 40 H 12.469289 11.511969 9.159500 8.424865 8.945170 41 H 10.031187 9.057585 6.731269 5.943817 6.505297 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745117 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089222 5.470137 4.288867 23 C 6.443190 7.632940 8.229562 7.774559 6.664531 24 C 6.548692 7.633811 7.999291 7.380099 6.304284 25 C 7.851820 8.847348 9.090761 8.413262 7.412851 26 C 8.979908 10.010940 10.346705 9.736215 8.728456 27 C 10.203108 11.171035 11.414693 10.762295 9.809443 28 C 10.436162 11.302927 11.375517 10.633688 9.759846 29 C 9.488975 10.292181 10.250905 9.440880 8.607174 30 C 8.163722 9.024851 9.053234 8.259840 7.358775 31 C 11.795119 12.613645 12.624020 11.864162 11.041692 32 H 5.005560 5.248924 5.513554 5.407297 5.112090 33 H 4.298769 5.443530 6.359316 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898283 2.685516 37 H 7.298825 8.492483 9.167839 8.784356 7.692203 38 H 9.029291 10.128581 10.602694 10.077400 9.028759 39 H 11.088525 12.080363 12.383973 11.772530 10.809202 40 H 9.900601 10.605989 10.423787 9.553111 8.808431 41 H 7.490971 8.284581 8.200088 7.335855 6.471755 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022748 2.510185 1.401663 27 C 7.229223 5.992356 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161621 3.791413 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294522 6.644907 7.241355 8.686907 34 H 3.877925 4.602575 6.254228 6.589414 7.958680 35 H 6.017405 7.071571 9.156898 8.892209 9.919484 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219150 4.854649 2.718949 2.747663 2.166344 39 H 8.166648 6.883728 5.063788 4.656661 3.406818 40 H 6.950094 6.186249 5.913346 4.627141 3.406991 41 H 4.470015 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125395 5.930431 7.121786 43 H 2.774476 3.498904 5.240922 5.406959 6.719445 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514778 13.762911 13.980269 12.975095 11.647437 33 H 9.542525 10.893594 11.451542 10.755939 9.386310 34 H 8.972991 10.252532 10.626296 9.791794 8.445583 35 H 11.171573 12.191702 12.097095 10.955528 9.814586 36 H 6.257555 7.326545 7.312980 6.216656 4.919297 37 H 2.892375 4.226071 5.273718 5.306895 4.315682 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324854 9.473222 9.583811 8.563345 7.278413 43 H 7.728778 8.978033 9.337701 8.526208 7.202059 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012838 5.207628 3.827115 0.000000 35 H 13.300736 6.174461 7.348739 4.269267 0.000000 36 H 8.629067 6.802466 5.446031 4.514026 5.833237 37 H 6.606349 10.720662 7.257671 7.001218 10.079054 38 H 4.580096 12.516859 9.272422 8.892860 11.458215 39 H 2.671814 14.649745 11.612886 11.070320 13.162574 40 H 2.675402 13.315047 11.383889 10.304206 11.068616 41 H 4.599145 10.896249 8.953764 7.886454 8.948017 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711543 5.130924 2.772920 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615603 2.223467 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537294 6.331607 4.959601 4.303347 0.000000 41 H 4.105429 4.795782 4.299968 4.959029 2.482000 42 H 2.687250 7.101649 8.496509 10.406135 8.900098 43 H 3.322580 6.073734 7.688778 9.800069 9.057600 41 42 43 41 H 0.000000 42 H 6.537953 0.000000 43 H 6.687915 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350011242 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000056 0.000033 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2661. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2432 2276. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2471 1697. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000014 -0.000000064 2 9 -0.000000784 -0.000000207 0.000000337 3 9 -0.000000611 0.000000096 -0.000000069 4 8 -0.000000119 0.000000032 -0.000000142 5 1 -0.000000047 0.000000002 0.000000035 6 7 -0.000000697 0.000000406 -0.000000488 7 7 -0.000000585 0.000000419 -0.000000371 8 7 -0.000000582 0.000000337 -0.000000439 9 7 0.000000242 -0.000000079 0.000000044 10 7 0.000001128 -0.000000419 0.000000364 11 6 -0.000000785 0.000000452 -0.000000402 12 6 -0.000000228 0.000000378 -0.000000407 13 6 -0.000000337 0.000000299 -0.000000328 14 6 -0.000000246 0.000000185 -0.000000120 15 6 -0.000000384 0.000000023 0.000000088 16 6 -0.000000526 -0.000000073 0.000000100 17 6 -0.000000744 -0.000000165 0.000000253 18 6 -0.000000863 -0.000000045 0.000000264 19 6 -0.000000759 -0.000000078 0.000000290 20 6 -0.000000645 0.000000134 0.000000014 21 6 -0.000000102 0.000000070 -0.000000062 22 6 0.000000198 -0.000000015 0.000000017 23 6 0.000000622 -0.000000039 0.000000012 24 6 0.000000484 -0.000000141 0.000000103 25 6 0.000000622 -0.000000176 0.000000119 26 6 0.000000913 -0.000000205 0.000000103 27 6 0.000001010 -0.000000304 0.000000188 28 6 0.000000903 -0.000000324 0.000000207 29 6 0.000000656 -0.000000240 0.000000210 30 6 0.000000499 -0.000000223 0.000000178 31 6 0.000001013 -0.000000357 0.000000339 32 1 -0.000000977 0.000000473 -0.000000452 33 1 -0.000000213 0.000000371 -0.000000424 34 1 -0.000000407 -0.000000058 0.000000141 35 1 -0.000001070 -0.000000173 0.000000389 36 1 -0.000000210 0.000000061 -0.000000033 37 1 0.000000774 -0.000000111 0.000000021 38 1 0.000000984 -0.000000199 0.000000096 39 1 0.000001211 -0.000000313 0.000000204 40 1 0.000000537 -0.000000282 0.000000279 41 1 0.000000314 -0.000000172 0.000000184 42 1 -0.000000390 0.000000324 -0.000000351 43 1 -0.000000129 0.000000350 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001211 RMS 0.000000432 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 184 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -1.82D-11 DEPred=-1.35D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-5.05503175D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40450 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 -0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10156 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 -0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00001 -0.00001 -3.06306 D80 0.07793 -0.00000 0.00000 -0.00001 -0.00001 0.07792 D81 0.09103 -0.00000 0.00000 -0.00001 -0.00001 0.09102 D82 -3.05117 -0.00000 0.00000 -0.00001 -0.00001 -3.05118 D83 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00584 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.376059D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184799 5.343187 7.723524 2 9 0 -0.332774 7.422838 1.451165 3 9 0 2.956455 10.172031 4.812075 4 8 0 2.719893 5.928276 5.038333 5 1 0 1.770027 5.751499 5.008541 6 7 0 5.165565 6.084199 1.616189 7 7 0 4.921301 8.146242 2.518977 8 7 0 4.750162 7.190526 3.460049 9 7 0 1.883257 7.714276 8.752760 10 7 0 -0.100702 9.169686 15.948713 11 6 0 5.167458 7.431751 1.436023 12 6 0 4.895172 5.971176 2.902125 13 6 0 4.418460 7.541082 4.817352 14 6 0 2.919767 7.320821 5.137692 15 6 0 2.017159 8.107176 4.122115 16 6 0 1.204389 7.406617 3.225045 17 6 0 0.443663 8.112377 2.303405 18 6 0 0.410589 9.510698 2.296936 19 6 0 1.250627 10.169612 3.163457 20 6 0 2.056180 9.500037 4.038300 21 6 0 2.568445 7.838159 6.474820 22 6 0 2.205175 7.114603 7.599463 23 6 0 1.744224 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086596 6.428557 12.150749 27 6 0 0.735342 6.902411 13.404883 28 6 0 0.556609 8.278247 13.604548 29 6 0 0.734891 9.169365 12.537024 30 6 0 1.085686 8.685214 11.287147 31 6 0 0.194128 8.770668 14.897386 32 1 0 5.361691 7.901449 0.481395 33 1 0 4.795013 5.055298 3.466190 34 1 0 1.195819 6.324224 3.179035 35 1 0 -0.316384 10.018556 1.665165 36 1 0 2.580950 8.914993 6.606243 37 1 0 1.577281 4.609406 9.956269 38 1 0 1.227749 5.360878 12.019498 39 1 0 0.600390 6.214921 14.232784 40 1 0 0.596781 10.233724 12.693953 41 1 0 1.225622 9.366189 10.455144 42 1 0 4.677846 8.588589 4.957666 43 1 0 5.001610 6.923050 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071465 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836198 5.661353 5.639523 4.209120 4.811280 7 N 6.514052 5.410069 3.636308 4.014066 4.675816 8 N 5.307633 5.470450 3.732925 2.864654 3.653742 9 N 2.602368 7.636034 4.766688 4.205559 4.229006 10 N 9.355177 14.604253 11.592049 11.725992 11.613396 11 C 7.265743 5.500260 4.878053 4.607347 5.208519 12 C 5.566541 5.616407 5.005368 3.049108 3.775153 13 C 4.273853 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045321 2.347293 3.638119 2.787518 2.498044 17 C 6.330692 1.343365 4.104842 4.175087 3.827630 18 C 7.068510 2.372146 3.639330 5.067731 4.830369 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658661 4.204976 2.869093 2.959777 23 C 1.694703 8.395689 6.633327 4.445370 4.352561 24 C 2.561587 8.533876 6.094022 4.903810 4.849484 25 C 3.994698 9.757136 7.091415 6.362677 6.285009 26 C 4.688753 10.839018 8.447847 7.314671 7.206707 27 C 6.067120 12.012622 9.458336 8.653701 8.537783 28 C 6.771413 12.215868 9.308773 9.142331 9.041470 29 C 6.317567 11.273266 8.100341 8.406858 8.332549 30 C 5.007655 10.017592 6.901953 7.022750 6.963899 31 C 8.196017 13.523873 10.550250 10.566911 10.458876 32 H 8.311786 5.796245 5.449357 5.624784 6.165825 33 H 5.002099 5.996647 5.601130 2.745878 3.466134 34 H 4.753199 2.555208 4.535667 2.436507 2.001205 35 H 8.051007 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159722 7.701146 5.218341 5.081490 38 H 4.401324 10.880100 8.836434 7.161362 7.042738 39 H 6.755793 12.872437 10.486159 9.439936 9.309644 40 H 7.151526 11.626067 8.227750 9.036206 8.973985 41 H 4.956442 9.342208 5.957298 6.587408 6.559562 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918032 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374483 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061620 16 C 4.475279 3.854998 3.560115 5.577737 12.911366 17 C 5.184797 4.482952 4.553412 6.620053 13.697031 18 C 5.900348 4.717793 5.056473 6.861017 13.665603 19 C 5.866121 4.240664 4.605395 6.137524 12.895297 20 C 5.215635 3.514260 3.595240 5.044302 12.108642 21 C 5.781669 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990604 6.830284 2.306854 7.773969 24 C 8.884562 8.037239 7.014761 1.343506 6.862568 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301926 10.508399 9.462060 3.719418 4.831976 27 C 12.620208 11.729123 10.728538 4.859947 3.508643 28 C 13.029853 11.914606 11.030861 5.061413 2.592649 29 C 12.182518 10.905690 10.120755 4.213868 3.512525 30 C 10.813793 9.585574 8.770743 2.828773 4.834504 31 C 14.433381 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273053 4.199362 3.669169 5.785432 13.146949 35 H 6.747838 5.627424 6.073651 7.770594 14.310375 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198246 8.888476 7.676603 3.343991 7.714996 38 H 11.147126 10.566952 9.434997 4.079185 5.631210 39 H 13.417763 12.633825 11.585518 5.824472 3.488062 40 H 12.681057 11.251186 10.572446 4.851355 3.494584 41 H 10.218696 8.839065 8.129407 2.461587 5.654825 42 H 4.204201 2.490411 2.050041 4.793422 11.998971 43 H 3.981910 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589397 2.570623 1.398610 17 C 4.850756 4.975855 4.737649 3.845886 2.404916 18 C 5.262224 5.745081 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580595 2.571670 3.621120 23 C 8.841168 7.195530 5.650440 4.743410 5.855086 24 C 9.039273 7.619399 5.695113 4.798117 5.768092 25 C 10.400924 9.043797 7.012343 6.164793 7.039774 26 C 11.509353 10.012567 8.131282 7.303398 8.254858 27 C 12.774094 11.334871 9.365840 8.561146 9.447979 28 C 13.040303 11.776568 9.626636 8.842445 9.595781 29 C 12.078873 10.971218 8.707085 7.933531 8.578063 30 C 10.736698 9.601394 7.367134 6.560580 7.248411 31 C 14.413015 13.184205 10.998361 10.236347 10.948522 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067667 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672325 37 H 9.666933 7.913518 6.563193 5.689704 6.816542 38 H 11.481279 9.846266 8.173423 7.352792 8.398451 39 H 13.641696 12.119752 10.246303 9.451096 10.383328 40 H 12.469288 11.511967 9.159498 8.424865 8.945172 41 H 10.031185 9.057583 6.731266 5.943817 6.505299 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258808 2.993474 22 C 4.496930 5.669807 6.089221 5.470136 4.288867 23 C 6.443188 7.632938 8.229560 7.774558 6.664530 24 C 6.548690 7.633810 7.999290 7.380098 6.304283 25 C 7.851819 8.847347 9.090759 8.413261 7.412851 26 C 8.979904 10.010935 10.346701 9.736212 8.728454 27 C 10.203104 11.171031 11.414689 10.762292 9.809442 28 C 10.436160 11.302925 11.375515 10.633687 9.759846 29 C 9.488975 10.292182 10.250907 9.440881 8.607175 30 C 8.163723 9.024852 9.053235 8.259841 7.358775 31 C 11.795118 12.613643 12.624019 11.864161 11.041692 32 H 5.005560 5.248924 5.513555 5.407298 5.112090 33 H 4.298771 5.443533 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298823 8.492481 9.167836 8.784355 7.692202 38 H 9.029285 10.128574 10.602687 10.077395 9.028757 39 H 11.088520 12.080356 12.383967 11.772527 10.809201 40 H 9.900603 10.605992 10.423790 9.553113 8.808432 41 H 7.490975 8.284586 8.200093 7.335858 6.471757 42 H 4.057577 5.019979 5.112657 4.179073 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471812 5.546466 4.968246 3.758878 2.422719 30 C 5.106326 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664095 5.294521 6.644906 7.241355 8.686906 34 H 3.877925 4.602573 6.254226 6.589411 7.958678 35 H 6.017404 7.071569 9.156896 8.892207 9.919482 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940845 38 H 6.219151 4.854649 2.718949 2.747663 2.166344 39 H 8.166648 6.883728 5.063787 4.656661 3.406818 40 H 6.950094 6.186249 5.913347 4.627141 3.406991 41 H 4.470015 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125396 5.930432 7.121788 43 H 2.774475 3.498904 5.240923 5.406959 6.719446 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514779 13.762912 13.980270 12.975095 11.647437 33 H 9.542525 10.893594 11.451541 10.755937 9.386308 34 H 8.972986 10.252527 10.626293 9.791794 8.445583 35 H 11.171568 12.191697 12.097093 10.955529 9.814588 36 H 6.257556 7.326545 7.312980 6.216656 4.919296 37 H 2.892374 4.226071 5.273719 5.306896 4.315682 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324858 9.473226 9.583813 8.563344 7.278412 43 H 7.728782 8.978036 9.337701 8.526206 7.202056 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012836 5.207628 3.827118 0.000000 35 H 13.300734 6.174462 7.348741 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720660 7.257669 7.001215 10.079051 38 H 4.580096 12.516861 9.272424 8.892853 11.458207 39 H 2.671814 14.649747 11.612887 11.070314 13.162567 40 H 2.675402 13.315047 11.383887 10.304208 11.068619 41 H 4.599145 10.896248 8.953761 7.886457 8.948022 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711543 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615604 2.223465 0.000000 39 H 8.329294 4.671250 2.453895 0.000000 40 H 6.537293 6.331607 4.959601 4.303347 0.000000 41 H 4.105428 4.795782 4.299968 4.959029 2.482000 42 H 2.687251 7.101650 8.496514 10.406140 8.900096 43 H 3.322580 6.073734 7.688784 9.800073 9.057596 41 42 43 41 H 0.000000 42 H 6.537949 0.000000 43 H 6.687909 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350509993 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2514. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2514. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3228 1005. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000355 0.000000013 0.000000064 2 9 -0.000000794 -0.000000215 0.000000326 3 9 -0.000000580 0.000000147 -0.000000038 4 8 -0.000000087 0.000000098 -0.000000097 5 1 -0.000000057 -0.000000014 0.000000010 6 7 -0.000000556 0.000000427 -0.000000429 7 7 -0.000000728 0.000000411 -0.000000440 8 7 -0.000000402 0.000000345 -0.000000356 9 7 0.000000262 -0.000000144 0.000000053 10 7 0.000001130 -0.000000422 0.000000358 11 6 -0.000000776 0.000000466 -0.000000439 12 6 -0.000000466 0.000000339 -0.000000459 13 6 -0.000000301 0.000000288 -0.000000273 14 6 -0.000000257 0.000000162 -0.000000005 15 6 -0.000000386 -0.000000016 0.000000131 16 6 -0.000000505 -0.000000078 0.000000143 17 6 -0.000000768 -0.000000090 0.000000209 18 6 -0.000000970 -0.000000255 0.000000232 19 6 -0.000000820 0.000000335 0.000000184 20 6 -0.000000574 -0.000000094 0.000000062 21 6 -0.000000115 0.000000027 0.000000006 22 6 0.000000168 0.000000035 -0.000000104 23 6 0.000000590 -0.000000073 -0.000000028 24 6 0.000000489 -0.000000096 0.000000034 25 6 0.000000640 -0.000000197 0.000000140 26 6 0.000000898 -0.000000195 0.000000071 27 6 0.000001040 -0.000000364 0.000000170 28 6 0.000000899 -0.000000322 0.000000223 29 6 0.000000637 -0.000000217 0.000000172 30 6 0.000000526 -0.000000260 0.000000151 31 6 0.000001000 -0.000000338 0.000000388 32 1 -0.000000958 0.000000484 -0.000000466 33 1 -0.000000214 0.000000367 -0.000000428 34 1 -0.000000399 -0.000000051 0.000000103 35 1 -0.000001043 -0.000000160 0.000000379 36 1 -0.000000184 -0.000000011 -0.000000051 37 1 0.000000790 -0.000000072 -0.000000005 38 1 0.000000993 -0.000000160 0.000000112 39 1 0.000001220 -0.000000300 0.000000216 40 1 0.000000528 -0.000000281 0.000000288 41 1 0.000000299 -0.000000177 0.000000184 42 1 -0.000000398 0.000000305 -0.000000354 43 1 -0.000000124 0.000000352 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001220 RMS 0.000000433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000035 Search for a local minimum. Step number 185 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 Trust test= 0.00D+00 RLast= 1.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.10436497D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12041 0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 -0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98403 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 -0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10156 D65 0.09642 0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06306 0.00000 0.00000 0.00003 0.00003 -3.06303 D80 0.07792 0.00000 0.00000 0.00003 0.00003 0.07795 D81 0.09102 0.00000 0.00000 0.00003 0.00003 0.09105 D82 -3.05118 0.00000 0.00000 0.00003 0.00003 -3.05115 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00584 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.543403D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184788 5.343187 7.723523 2 9 0 -0.332767 7.422853 1.451154 3 9 0 2.956461 10.172031 4.812078 4 8 0 2.719882 5.928276 5.038332 5 1 0 1.770015 5.751503 5.008537 6 7 0 5.165562 6.084191 1.616193 7 7 0 4.921306 8.146235 2.518982 8 7 0 4.750159 7.190519 3.460053 9 7 0 1.883253 7.714277 8.752760 10 7 0 -0.100695 9.169683 15.948717 11 6 0 5.167463 7.431743 1.436028 12 6 0 4.895164 5.971169 2.902128 13 6 0 4.418457 7.541075 4.817355 14 6 0 2.919762 7.320820 5.137692 15 6 0 2.017159 8.107180 4.122112 16 6 0 1.204390 7.406625 3.225040 17 6 0 0.443670 8.112388 2.303397 18 6 0 0.410601 9.510710 2.296929 19 6 0 1.250638 10.169620 3.163454 20 6 0 2.056185 9.500040 4.038299 21 6 0 2.568440 7.838159 6.474820 22 6 0 2.205167 7.114603 7.599462 23 6 0 1.744216 5.491290 9.353240 24 6 0 1.633760 6.831454 9.734282 25 6 0 1.264325 7.310651 11.076050 26 6 0 1.086631 6.428560 12.150758 27 6 0 0.735380 6.902413 13.404893 28 6 0 0.556612 8.278246 13.604550 29 6 0 0.734859 9.169361 12.537018 30 6 0 1.085652 8.685211 11.287140 31 6 0 0.194133 8.770666 14.897390 32 1 0 5.361701 7.901441 0.481401 33 1 0 4.794999 5.055290 3.466191 34 1 0 1.195816 6.324232 3.179028 35 1 0 -0.316367 10.018570 1.665155 36 1 0 2.580948 8.914992 6.606243 37 1 0 1.577269 4.609407 9.956268 38 1 0 1.227814 5.360884 12.019513 39 1 0 0.600457 6.214925 14.232800 40 1 0 0.596722 10.233718 12.693942 41 1 0 1.225561 9.366184 10.455132 42 1 0 4.677846 8.588581 4.957671 43 1 0 5.001602 6.923040 5.505288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071471 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799804 4.941688 4.256362 0.000000 5 H 2.776672 4.457587 4.581192 0.966635 0.000000 6 N 6.836196 5.661350 5.639525 4.209120 4.811280 7 N 6.514050 5.410067 3.636311 4.014067 4.675816 8 N 5.307630 5.470447 3.732927 2.864655 3.653742 9 N 2.602368 7.636041 4.766687 4.205559 4.229008 10 N 9.355176 14.604266 11.592050 11.725991 11.613399 11 C 7.265742 5.500258 4.878055 4.607348 5.208520 12 C 5.566538 5.616403 5.005369 3.049108 3.775151 13 C 4.273850 5.824038 3.009881 2.352681 3.202087 14 C 3.337325 4.917308 2.869977 1.410321 1.949707 15 C 4.542897 3.622772 2.371065 2.465948 2.529040 16 C 5.045325 2.347294 3.638119 2.787519 2.498044 17 C 6.330698 1.343365 4.104842 4.175088 3.827630 18 C 7.068515 2.372146 3.639330 5.067732 4.830369 19 C 6.705320 3.603314 2.372298 4.864447 4.815999 20 C 5.556693 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816072 2.891751 2.394595 2.672377 22 C 1.775872 6.658666 4.204975 2.869093 2.959779 23 C 1.694703 8.395698 6.633326 4.445369 4.352565 24 C 2.561587 8.533885 6.094020 4.903809 4.849488 25 C 3.994697 9.757147 7.091414 6.362676 6.285012 26 C 4.688752 10.839042 8.447843 7.314670 7.206715 27 C 6.067120 12.012646 9.458333 8.653701 8.537790 28 C 6.771412 12.215881 9.308773 9.142330 9.041472 29 C 6.317566 11.273265 8.100343 8.406857 8.332547 30 C 5.007654 10.017589 6.901955 7.022749 6.963897 31 C 8.196017 13.523885 10.550250 10.566911 10.458879 32 H 8.311785 5.796243 5.449360 5.624785 6.165826 33 H 5.002095 5.996642 5.601131 2.745877 3.466132 34 H 4.753204 2.555207 4.535667 2.436508 2.001206 35 H 8.051012 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106649 2.222652 3.376111 3.635649 37 H 2.427481 9.159732 7.701145 5.218340 5.081493 38 H 4.401323 10.880135 8.836428 7.161361 7.042751 39 H 6.755792 12.872470 10.486155 9.439935 9.309654 40 H 7.151525 11.626057 8.227755 9.036205 8.973980 41 H 4.956442 9.342191 5.957303 6.587407 6.559554 42 H 4.939419 6.225819 2.343433 3.304142 4.062891 43 H 3.918027 6.718728 3.901164 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022551 6.948118 6.042038 0.000000 10 N 15.578028 14.374481 13.543065 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536797 12 C 1.318908 2.208709 1.348748 6.807344 14.331873 13 C 3.595569 2.429320 1.440551 4.684514 12.123626 14 C 4.355896 3.397813 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957681 4.649215 12.061625 16 C 4.475276 3.854997 3.560114 5.577741 12.911374 17 C 5.184795 4.482951 4.553410 6.620059 13.697042 18 C 5.900346 4.717792 5.056472 6.861023 13.665615 19 C 5.866121 4.240665 4.605395 6.137528 12.895306 20 C 5.215635 3.514261 3.595240 5.044304 12.108646 21 C 5.781670 4.612976 3.777322 2.381982 9.932369 22 C 6.754643 5.852602 4.859780 1.339154 8.902270 23 C 8.480509 7.990601 6.830280 2.306854 7.773968 24 C 8.884560 8.037236 7.014758 1.343506 6.862568 25 C 10.305957 9.343186 8.376687 2.437962 5.390933 26 C 11.301917 10.508389 9.462049 3.719417 4.831976 27 C 12.620200 11.729114 10.728528 4.859946 3.508643 28 C 13.029850 11.914605 11.030858 5.061413 2.592649 29 C 12.182521 10.905695 10.120759 4.213869 3.512525 30 C 10.813796 9.585579 8.770748 2.828774 4.834504 31 C 14.433379 13.265031 12.412369 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595171 14.025316 34 H 4.273050 4.199361 3.669166 5.785437 13.146957 35 H 6.747835 5.627422 6.073649 7.770601 14.310390 36 H 6.292397 4.772208 4.192589 2.556567 9.723060 37 H 9.198243 8.888473 7.676600 3.343990 7.714993 38 H 11.147111 10.566936 9.434979 4.079182 5.631210 39 H 13.417752 12.633813 11.585504 5.824471 3.488062 40 H 12.681064 11.251196 10.572456 4.851356 3.494584 41 H 10.218705 8.839077 8.129419 2.461590 5.654825 42 H 4.204201 2.490410 2.050041 4.793419 11.998968 43 H 3.981910 3.228107 2.077921 4.571239 11.838329 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973238 3.589396 2.570623 1.398610 17 C 4.850755 4.975852 4.737649 3.845886 2.404916 18 C 5.262223 5.745078 5.127857 4.377378 2.807529 19 C 5.081485 5.565775 4.436182 3.846979 2.400050 20 C 4.552990 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501601 1.476136 2.431361 22 C 6.845706 5.532493 3.580593 2.571669 3.621121 23 C 8.841166 7.195526 5.650436 4.743409 5.855089 24 C 9.039271 7.619395 5.695109 4.798116 5.768095 25 C 10.400922 9.043794 7.012339 6.164792 7.039777 26 C 11.509344 10.012556 8.131270 7.303396 8.254865 27 C 12.774086 11.334862 9.365829 8.561145 9.447986 28 C 13.040301 11.776565 9.626633 8.842445 9.595785 29 C 12.078877 10.971221 8.707089 7.933532 8.578063 30 C 10.736702 9.601398 7.367140 6.560582 7.248410 31 C 14.413014 13.184202 10.998358 10.236347 10.948527 32 H 1.081507 3.131059 4.451974 5.289730 4.948037 33 H 3.147669 1.080293 2.854217 3.382759 4.178595 34 H 4.476450 3.726460 3.814477 2.793124 2.177823 35 H 6.067665 6.713540 6.204264 5.459752 3.890423 36 H 5.968351 5.267083 2.909331 2.193814 2.672326 37 H 9.666931 7.913515 6.563189 5.689703 6.816545 38 H 11.481265 9.846248 8.173402 7.352788 8.398460 39 H 13.641685 12.119739 10.246287 9.451094 10.383337 40 H 12.469297 11.511974 9.159508 8.424868 8.945170 41 H 10.031196 9.057593 6.731280 5.943820 6.505294 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773776 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764068 2.371308 1.375024 0.000000 20 C 2.401943 2.745117 2.395919 1.364770 0.000000 21 C 3.550764 4.689416 4.990838 4.258809 2.993474 22 C 4.496933 5.669811 6.089225 5.470139 4.288868 23 C 6.443194 7.632945 8.229567 7.774563 6.664533 24 C 6.548696 7.633817 7.999297 7.380103 6.304286 25 C 7.851825 8.847355 9.090768 8.413267 7.412854 26 C 8.979918 10.010954 10.346720 9.736224 8.728460 27 C 10.203118 11.171050 11.414708 10.762305 9.809448 28 C 10.436167 11.302935 11.375526 10.633695 9.759850 29 C 9.488975 10.292181 10.250907 9.440882 8.607176 30 C 8.163722 9.024850 9.053234 8.259841 7.358776 31 C 11.795125 12.613653 12.624030 11.864169 11.041697 32 H 5.005560 5.248924 5.513555 5.407299 5.112092 33 H 4.298767 5.443529 6.359315 6.229808 5.252067 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401206 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870998 4.861633 3.898283 2.685516 37 H 7.298829 8.492488 9.167844 8.784360 7.692205 38 H 9.029306 10.128601 10.602713 10.077412 9.028764 39 H 11.088538 12.080381 12.383992 11.772543 10.809208 40 H 9.900597 10.605984 10.423783 9.553110 8.808432 41 H 7.490965 8.284572 8.200080 7.335850 6.471754 42 H 4.057576 5.019978 5.112656 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385756 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537114 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033158 4.736673 3.022747 2.510185 1.401662 27 C 7.229221 5.992355 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220265 4.269945 2.798287 29 C 6.471813 5.546467 4.968244 3.758878 2.422719 30 C 5.106328 4.161621 3.791412 2.479557 1.402105 31 C 8.800374 7.748970 6.625304 5.700065 4.228427 32 H 6.612669 7.826214 9.879502 10.032858 11.374714 33 H 4.664094 5.294518 6.644901 7.241350 8.686902 34 H 3.877927 4.602577 6.254232 6.589418 7.958685 35 H 6.017406 7.071574 9.156905 8.892217 9.919493 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496397 1.081311 2.233822 2.940844 38 H 6.219147 4.854647 2.718950 2.747662 2.166344 39 H 8.166646 6.883726 5.063787 4.656661 3.406818 40 H 6.950097 6.186251 5.913345 4.627141 3.406991 41 H 4.470019 3.766178 4.061769 2.666666 2.147617 42 H 2.704528 3.907149 6.125392 5.930428 7.121783 43 H 2.774475 3.498901 5.240916 5.406953 6.719440 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427398 1.401957 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454118 3.719678 32 H 12.514771 13.762905 13.980269 12.975100 11.647442 33 H 9.542513 10.893583 11.451536 10.755939 9.386310 34 H 8.973001 10.252542 10.626301 9.791794 8.445581 35 H 11.171591 12.191721 12.097106 10.955530 9.814586 36 H 6.257553 7.326543 7.312981 6.216659 4.919299 37 H 2.892374 4.226070 5.273716 5.306892 4.315679 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148699 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324844 9.473213 9.583810 8.563350 7.278419 43 H 7.728763 8.978019 9.337696 8.526211 7.202064 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870286 4.163016 0.000000 34 H 12.012843 5.207627 3.827113 0.000000 35 H 13.300748 6.174461 7.348737 4.269267 0.000000 36 H 8.629068 6.802468 5.446030 4.514026 5.833238 37 H 6.606347 10.720659 7.257664 7.001222 10.079060 38 H 4.580096 12.516848 9.272405 8.892875 11.458239 39 H 2.671814 14.649736 11.612872 11.070333 13.162598 40 H 2.675402 13.315056 11.383893 10.304202 11.068612 41 H 4.599145 10.896258 8.953769 7.886447 8.948007 42 H 10.905726 4.580045 3.836975 4.518338 6.150422 43 H 10.711538 5.130924 2.772921 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546900 0.000000 38 H 6.615599 2.223469 0.000000 39 H 8.329291 4.671250 2.453896 0.000000 40 H 6.537298 6.331604 4.959601 4.303347 0.000000 41 H 4.105434 4.795779 4.299968 4.959029 2.482000 42 H 2.687251 7.101646 8.496491 10.406122 8.900109 43 H 3.322580 6.073728 7.688753 9.800050 9.057610 41 42 43 41 H 0.000000 42 H 6.537968 0.000000 43 H 6.687929 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156150 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349741349 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000027 0.000016 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2156 387. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2597 1767. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000376 -0.000000055 -0.000000149 2 9 -0.000000729 -0.000000122 0.000000407 3 9 -0.000000611 0.000000117 -0.000000099 4 8 -0.000000089 0.000000074 -0.000000121 5 1 -0.000000065 0.000000011 0.000000047 6 7 -0.000000651 0.000000460 -0.000000496 7 7 -0.000000659 0.000000335 -0.000000320 8 7 -0.000000537 0.000000352 -0.000000377 9 7 0.000000250 -0.000000004 -0.000000017 10 7 0.000001141 -0.000000438 0.000000314 11 6 -0.000000767 0.000000412 -0.000000459 12 6 -0.000000306 0.000000465 -0.000000395 13 6 -0.000000286 0.000000280 -0.000000414 14 6 -0.000000188 0.000000088 -0.000000279 15 6 -0.000000591 0.000000006 -0.000000105 16 6 -0.000000515 0.000000059 0.000000119 17 6 -0.000000651 -0.000000211 0.000000341 18 6 -0.000000812 -0.000000013 0.000000341 19 6 -0.000000845 -0.000000304 0.000000171 20 6 -0.000000671 0.000000142 0.000000055 21 6 -0.000000067 0.000000072 -0.000000147 22 6 0.000000122 -0.000000048 0.000000184 23 6 0.000000606 -0.000000121 0.000000036 24 6 0.000000502 -0.000000106 0.000000090 25 6 0.000000628 -0.000000137 0.000000097 26 6 0.000000879 -0.000000249 0.000000200 27 6 0.000000984 -0.000000174 0.000000249 28 6 0.000000893 -0.000000302 0.000000236 29 6 0.000000634 -0.000000319 0.000000313 30 6 0.000000494 -0.000000148 0.000000204 31 6 0.000001033 -0.000000384 0.000000276 32 1 -0.000000973 0.000000474 -0.000000450 33 1 -0.000000215 0.000000351 -0.000000419 34 1 -0.000000397 0.000000007 0.000000139 35 1 -0.000001030 -0.000000190 0.000000426 36 1 -0.000000206 0.000000148 -0.000000021 37 1 0.000000758 -0.000000186 0.000000071 38 1 0.000000987 -0.000000253 0.000000080 39 1 0.000001207 -0.000000321 0.000000188 40 1 0.000000552 -0.000000290 0.000000268 41 1 0.000000330 -0.000000164 0.000000153 42 1 -0.000000388 0.000000344 -0.000000331 43 1 -0.000000127 0.000000342 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001207 RMS 0.000000434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000040 Search for a local minimum. Step number 186 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -5.46D-12 DEPred=-3.54D-12 R= 1.54D+00 Trust test= 1.54D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.40791931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 -0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 -0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98403 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10805 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10156 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06303 -0.00000 0.00000 -0.00004 -0.00004 -3.06307 D80 0.07795 -0.00000 0.00000 -0.00004 -0.00004 0.07792 D81 0.09105 -0.00000 0.00000 -0.00004 -0.00004 0.09101 D82 -3.05115 -0.00000 0.00000 -0.00004 -0.00004 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 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=-5.094633D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184802 5.343186 7.723525 2 9 0 -0.332776 7.422835 1.451168 3 9 0 2.956455 10.172031 4.812075 4 8 0 2.719896 5.928275 5.038333 5 1 0 1.770030 5.751498 5.008543 6 7 0 5.165565 6.084201 1.616188 7 7 0 4.921300 8.146244 2.518976 8 7 0 4.750162 7.190527 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100704 9.169687 15.948711 11 6 0 5.167457 7.431753 1.436021 12 6 0 4.895173 5.971178 2.902124 13 6 0 4.418461 7.541083 4.817351 14 6 0 2.919769 7.320821 5.137692 15 6 0 2.017159 8.107175 4.122115 16 6 0 1.204389 7.406616 3.225047 17 6 0 0.443662 8.112374 2.303407 18 6 0 0.410586 9.510696 2.296938 19 6 0 1.250624 10.169610 3.163459 20 6 0 2.056178 9.500036 4.038300 21 6 0 2.568447 7.838159 6.474820 22 6 0 2.205177 7.114602 7.599464 23 6 0 1.744226 5.491290 9.353241 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086588 6.428557 12.150748 27 6 0 0.735334 6.902411 13.404881 28 6 0 0.556608 8.278248 13.604547 29 6 0 0.734898 9.169365 12.537025 30 6 0 1.085693 8.685215 11.287148 31 6 0 0.194127 8.770669 14.897385 32 1 0 5.361688 7.901451 0.481393 33 1 0 4.795016 5.055299 3.466189 34 1 0 1.195819 6.324223 3.179037 35 1 0 -0.316388 10.018553 1.665168 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577283 4.609405 9.956270 38 1 0 1.227734 5.360877 12.019495 39 1 0 0.600376 6.214920 14.232781 40 1 0 0.596793 10.233726 12.693955 41 1 0 1.225635 9.366190 10.455147 42 1 0 4.677847 8.588590 4.957665 43 1 0 5.001612 6.923052 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776667 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811281 7 N 6.514052 5.410069 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864654 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229005 10 N 9.355177 14.604250 11.592049 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616408 5.005368 3.049109 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330691 1.343365 4.104842 4.175087 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830369 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672376 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395687 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094022 4.903810 4.849484 25 C 3.994698 9.757133 7.091415 6.362677 6.285008 26 C 4.688753 10.839012 8.447847 7.314671 7.206705 27 C 6.067121 12.012617 9.458336 8.653702 8.537781 28 C 6.771413 12.215865 9.308773 9.142331 9.041469 29 C 6.317567 11.273266 8.100340 8.406858 8.332549 30 C 5.007655 10.017592 6.901952 7.022750 6.963900 31 C 8.196018 13.523869 10.550249 10.566912 10.458876 32 H 8.311786 5.796246 5.449357 5.624784 6.165825 33 H 5.002100 5.996648 5.601130 2.745879 3.466135 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159720 7.701147 5.218341 5.081489 38 H 4.401324 10.880092 8.836435 7.161362 7.042736 39 H 6.755793 12.872430 10.486159 9.439936 9.309641 40 H 7.151526 11.626068 8.227749 9.036206 8.973986 41 H 4.956443 9.342211 5.957296 6.587408 6.559563 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374483 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854998 3.560116 5.577736 12.911364 17 C 5.184798 4.482953 4.553413 6.620052 13.697028 18 C 5.900349 4.717793 5.056474 6.861015 13.665600 19 C 5.866122 4.240665 4.605396 6.137523 12.895295 20 C 5.215635 3.514260 3.595240 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990604 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862569 25 C 10.305960 9.343189 8.376691 2.437962 5.390933 26 C 11.301928 10.508401 9.462063 3.719419 4.831976 27 C 12.620210 11.729125 10.728540 4.859947 3.508643 28 C 13.029854 11.914607 11.030861 5.061413 2.592649 29 C 12.182518 10.905689 10.120754 4.213867 3.512525 30 C 10.813792 9.585573 8.770742 2.828772 4.834504 31 C 14.433382 13.265033 12.412373 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273054 4.199363 3.669169 5.785431 13.146947 35 H 6.747839 5.627424 6.073652 7.770592 14.310370 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147130 10.566956 9.435002 4.079185 5.631210 39 H 13.417767 12.633828 11.585522 5.824472 3.488062 40 H 12.681055 11.251184 10.572444 4.851354 3.494584 41 H 10.218694 8.839062 8.129404 2.461587 5.654825 42 H 4.204201 2.490411 2.050041 4.793422 11.998972 43 H 3.981910 3.228107 2.077921 4.571244 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332063 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563214 1.569858 0.000000 16 C 4.348235 3.973242 3.589398 2.570623 1.398610 17 C 4.850757 4.975856 4.737650 3.845886 2.404916 18 C 5.262224 5.745082 5.127858 4.377378 2.807529 19 C 5.081484 5.565777 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195532 5.650441 4.743410 5.855085 24 C 9.039274 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043799 7.012344 6.164793 7.039773 26 C 11.509355 10.012570 8.131285 7.303399 8.254857 27 C 12.774096 11.334874 9.365842 8.561147 9.447977 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971218 8.707084 7.933530 8.578062 30 C 10.736697 9.601394 7.367133 6.560580 7.248410 31 C 14.413016 13.184206 10.998362 10.236347 10.948521 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178598 34 H 4.476452 3.726465 3.814478 2.793124 2.177823 35 H 6.067668 6.713544 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672325 37 H 9.666934 7.913519 6.563194 5.689704 6.816542 38 H 11.481283 9.846270 8.173427 7.352793 8.398450 39 H 13.641699 12.119756 10.246307 9.451097 10.383326 40 H 12.469286 11.511965 9.159496 8.424864 8.945172 41 H 10.031183 9.057581 6.731263 5.943816 6.505299 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764068 2.371307 1.375023 0.000000 20 C 2.401943 2.745117 2.395919 1.364770 0.000000 21 C 3.550762 4.689413 4.990836 4.258807 2.993473 22 C 4.496929 5.669806 6.089220 5.470136 4.288867 23 C 6.443187 7.632936 8.229558 7.774557 6.664529 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851817 8.847344 9.090757 8.413259 7.412850 26 C 8.979900 10.010930 10.346696 9.736208 8.728453 27 C 10.203101 11.171026 11.414684 10.762289 9.809441 28 C 10.436158 11.302922 11.375512 10.633685 9.759844 29 C 9.488975 10.292181 10.250906 9.440880 8.607174 30 C 8.163723 9.024852 9.053235 8.259840 7.358775 31 C 11.795116 12.613640 12.624015 11.864159 11.041691 32 H 5.005560 5.248925 5.513555 5.407298 5.112090 33 H 4.298772 5.443533 6.359319 6.229811 5.252069 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298821 8.492479 9.167835 8.784353 7.692201 38 H 9.029281 10.128568 10.602681 10.077392 9.028755 39 H 11.088515 12.080350 12.383961 11.772523 10.809199 40 H 9.900604 10.605993 10.423791 9.553113 8.808432 41 H 7.490976 8.284588 8.200095 7.335859 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510186 1.401663 27 C 7.229223 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644907 7.241356 8.686907 34 H 3.877924 4.602572 6.254224 6.589410 7.958676 35 H 6.017403 7.071568 9.156894 8.892205 9.919479 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121789 43 H 2.774476 3.498905 5.240924 5.406961 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762913 13.980270 12.975094 11.647436 33 H 9.542528 10.893597 11.451542 10.755937 9.386307 34 H 8.972982 10.252524 10.626292 9.791794 8.445583 35 H 11.171562 12.191691 12.097089 10.955528 9.814587 36 H 6.257557 7.326546 7.312980 6.216655 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324861 9.473229 9.583814 8.563343 7.278410 43 H 7.728786 8.978040 9.337703 8.526205 7.202055 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012834 5.207629 3.827119 0.000000 35 H 13.300730 6.174463 7.348742 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001214 10.079049 38 H 4.580096 12.516864 9.272428 8.892849 11.458200 39 H 2.671814 14.649749 11.612891 11.070309 13.162559 40 H 2.675402 13.315045 11.383886 10.304209 11.068620 41 H 4.599145 10.896246 8.953759 7.886459 8.948024 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711545 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537292 6.331608 4.959601 4.303347 0.000000 41 H 4.105426 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496520 10.406145 8.900093 43 H 3.322580 6.073736 7.688791 9.800079 9.057594 41 42 43 41 H 0.000000 42 H 6.537946 0.000000 43 H 6.687906 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350620398 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000033 -0.000019 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3097. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2497 2463. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3097. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2860 1231. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000400 0.000000001 -0.000000045 2 9 -0.000000781 -0.000000185 0.000000351 3 9 -0.000000610 0.000000114 -0.000000076 4 8 -0.000000063 0.000000134 -0.000000102 5 1 -0.000000079 -0.000000019 0.000000012 6 7 -0.000000529 0.000000433 -0.000000441 7 7 -0.000000761 0.000000426 -0.000000419 8 7 -0.000000359 0.000000365 -0.000000393 9 7 0.000000263 -0.000000067 0.000000085 10 7 0.000001119 -0.000000406 0.000000403 11 6 -0.000000775 0.000000446 -0.000000436 12 6 -0.000000516 0.000000333 -0.000000426 13 6 -0.000000284 0.000000295 -0.000000287 14 6 -0.000000222 0.000000063 -0.000000077 15 6 -0.000000440 0.000000133 0.000000065 16 6 -0.000000523 -0.000000088 0.000000140 17 6 -0.000000761 -0.000000040 0.000000212 18 6 -0.000000888 -0.000000080 0.000000304 19 6 -0.000000827 -0.000000130 0.000000179 20 6 -0.000000619 0.000000083 0.000000039 21 6 -0.000000089 0.000000063 -0.000000012 22 6 0.000000141 0.000000015 -0.000000125 23 6 0.000000553 -0.000000085 0.000000082 24 6 0.000000478 -0.000000128 0.000000058 25 6 0.000000643 -0.000000199 0.000000140 26 6 0.000000890 -0.000000202 0.000000110 27 6 0.000001040 -0.000000331 0.000000168 28 6 0.000000887 -0.000000294 0.000000255 29 6 0.000000628 -0.000000244 0.000000203 30 6 0.000000517 -0.000000227 0.000000166 31 6 0.000001025 -0.000000374 0.000000291 32 1 -0.000000960 0.000000483 -0.000000458 33 1 -0.000000211 0.000000363 -0.000000437 34 1 -0.000000394 -0.000000068 0.000000100 35 1 -0.000001019 -0.000000197 0.000000404 36 1 -0.000000183 0.000000018 -0.000000035 37 1 0.000000785 -0.000000111 0.000000022 38 1 0.000000997 -0.000000182 0.000000096 39 1 0.000001219 -0.000000311 0.000000208 40 1 0.000000534 -0.000000280 0.000000278 41 1 0.000000306 -0.000000173 0.000000168 42 1 -0.000000406 0.000000308 -0.000000349 43 1 -0.000000129 0.000000346 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001219 RMS 0.000000431 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 0.000000019 Search for a local minimum. Step number 187 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 6.82D-12 DEPred=-5.09D-12 R=-1.34D+00 Trust test=-1.34D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-5.09228281D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 -0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40450 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00003 0.00003 -3.06304 D80 0.07792 0.00000 0.00000 0.00003 0.00003 0.07794 D81 0.09101 0.00000 0.00000 0.00003 0.00003 0.09104 D82 -3.05119 0.00000 0.00000 0.00003 0.00003 -3.05116 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.303301D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184793 5.343186 7.723523 2 9 0 -0.332771 7.422848 1.451160 3 9 0 2.956460 10.172030 4.812077 4 8 0 2.719887 5.928275 5.038332 5 1 0 1.770020 5.751501 5.008540 6 7 0 5.165563 6.084195 1.616190 7 7 0 4.921304 8.146238 2.518980 8 7 0 4.750160 7.190521 3.460051 9 7 0 1.883255 7.714276 8.752760 10 7 0 -0.100699 9.169685 15.948714 11 6 0 5.167460 7.431747 1.436025 12 6 0 4.895167 5.971172 2.902126 13 6 0 4.418459 7.541077 4.817354 14 6 0 2.919765 7.320820 5.137692 15 6 0 2.017159 8.107178 4.122113 16 6 0 1.204390 7.406622 3.225043 17 6 0 0.443667 8.112384 2.303401 18 6 0 0.410596 9.510706 2.296933 19 6 0 1.250634 10.169616 3.163456 20 6 0 2.056184 9.500039 4.038299 21 6 0 2.568443 7.838158 6.474820 22 6 0 2.205171 7.114602 7.599463 23 6 0 1.744219 5.491290 9.353240 24 6 0 1.633762 6.831453 9.734282 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086618 6.428559 12.150755 27 6 0 0.735365 6.902412 13.404889 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734871 9.169362 12.537020 30 6 0 1.085665 8.685212 11.287142 31 6 0 0.194131 8.770668 14.897388 32 1 0 5.361696 7.901445 0.481398 33 1 0 4.795005 5.055293 3.466189 34 1 0 1.195817 6.324229 3.179032 35 1 0 -0.316373 10.018565 1.665161 36 1 0 2.580950 8.914992 6.606243 37 1 0 1.577274 4.609406 9.956269 38 1 0 1.227788 5.360882 12.019507 39 1 0 0.600430 6.214924 14.232794 40 1 0 0.596744 10.233720 12.693946 41 1 0 1.225584 9.366186 10.455136 42 1 0 4.677847 8.588583 4.957669 43 1 0 5.001605 6.923043 5.505286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071469 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776670 4.457587 4.581192 0.966635 0.000000 6 N 6.836198 5.661352 5.639523 4.209120 4.811281 7 N 6.514051 5.410068 3.636308 4.014066 4.675817 8 N 5.307632 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636038 4.766688 4.205559 4.229006 10 N 9.355177 14.604259 11.592050 11.725992 11.613397 11 C 7.265743 5.500259 4.878052 4.607348 5.208520 12 C 5.566540 5.616405 5.005368 3.049108 3.775153 13 C 4.273852 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045324 2.347293 3.638119 2.787519 2.498045 17 C 6.330696 1.343365 4.104842 4.175088 3.827631 18 C 7.068513 2.372146 3.639330 5.067731 4.830369 19 C 6.705319 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658663 4.204976 2.869093 2.959778 23 C 1.694703 8.395694 6.633327 4.445370 4.352562 24 C 2.561587 8.533881 6.094022 4.903810 4.849485 25 C 3.994698 9.757141 7.091416 6.362677 6.285010 26 C 4.688753 10.839032 8.447845 7.314671 7.206711 27 C 6.067120 12.012636 9.458335 8.653702 8.537786 28 C 6.771412 12.215874 9.308774 9.142330 9.041470 29 C 6.317567 11.273263 8.100343 8.406858 8.332546 30 C 5.007654 10.017588 6.901955 7.022750 6.963897 31 C 8.196017 13.523878 10.550251 10.566911 10.458877 32 H 8.311786 5.796245 5.449357 5.624785 6.165826 33 H 5.002098 5.996645 5.601130 2.745878 3.466134 34 H 4.753202 2.555208 4.535667 2.436507 2.001206 35 H 8.051010 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159727 7.701147 5.218341 5.081491 38 H 4.401324 10.880120 8.836431 7.161362 7.042746 39 H 6.755793 12.872456 10.486157 9.439936 9.309649 40 H 7.151526 11.626058 8.227753 9.036206 8.973981 41 H 4.956442 9.342196 5.957301 6.587407 6.559556 42 H 4.939420 6.225820 2.343432 3.304141 4.062891 43 H 3.918030 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948118 6.042040 0.000000 10 N 15.578030 14.374482 13.543066 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536797 12 C 1.318908 2.208709 1.348748 6.807345 14.331875 13 C 3.595569 2.429320 1.440551 4.684515 12.123627 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649214 12.061622 16 C 4.475278 3.854998 3.560115 5.577739 12.911370 17 C 5.184796 4.482952 4.553411 6.620056 13.697036 18 C 5.900347 4.717792 5.056473 6.861020 13.665609 19 C 5.866120 4.240663 4.605394 6.137526 12.895302 20 C 5.215634 3.514260 3.595240 5.044303 12.108644 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480511 7.990603 6.830282 2.306854 7.773969 24 C 8.884562 8.037237 7.014760 1.343506 6.862568 25 C 10.305959 9.343187 8.376689 2.437962 5.390933 26 C 11.301922 10.508393 9.462055 3.719418 4.831976 27 C 12.620204 11.729118 10.728532 4.859946 3.508643 28 C 13.029852 11.914605 11.030859 5.061413 2.592649 29 C 12.182521 10.905693 10.120758 4.213868 3.512525 30 C 10.813795 9.585577 8.770746 2.828773 4.834504 31 C 14.433381 13.265031 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595173 14.025319 34 H 4.273052 4.199362 3.669168 5.785434 13.146953 35 H 6.747836 5.627422 6.073650 7.770597 14.310382 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198246 8.888475 7.676602 3.343991 7.714995 38 H 11.147119 10.566943 9.434987 4.079183 5.631210 39 H 13.417757 12.633818 11.585511 5.824471 3.488062 40 H 12.681062 11.251192 10.572452 4.851356 3.494584 41 H 10.218701 8.839072 8.129414 2.461589 5.654825 42 H 4.204201 2.490410 2.050041 4.793420 11.998969 43 H 3.981910 3.228107 2.077921 4.571242 11.838332 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580594 2.571670 3.621121 23 C 8.841168 7.195529 5.650438 4.743410 5.855088 24 C 9.039273 7.619397 5.695111 4.798117 5.768094 25 C 10.400923 9.043796 7.012341 6.164793 7.039776 26 C 11.509348 10.012562 8.131275 7.303397 8.254863 27 C 12.774090 11.334867 9.365834 8.561146 9.447983 28 C 13.040302 11.776567 9.626635 8.842445 9.595783 29 C 12.078876 10.971220 8.707088 7.933532 8.578062 30 C 10.736700 9.601397 7.367138 6.560581 7.248410 31 C 14.413015 13.184204 10.998360 10.236347 10.948524 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726462 3.814478 2.793124 2.177823 35 H 6.067665 6.713541 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672326 37 H 9.666933 7.913517 6.563191 5.689704 6.816544 38 H 11.481271 9.846257 8.173411 7.352790 8.398457 39 H 13.641690 12.119745 10.246294 9.451095 10.383333 40 H 12.469293 11.511972 9.159505 8.424867 8.945170 41 H 10.031191 9.057589 6.731275 5.943818 6.505295 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990837 4.258808 2.993474 22 C 4.496931 5.669809 6.089223 5.470138 4.288868 23 C 6.443192 7.632942 8.229564 7.774561 6.664532 24 C 6.548693 7.633814 7.999294 7.380100 6.304285 25 C 7.851822 8.847351 9.090764 8.413264 7.412853 26 C 8.979912 10.010946 10.346712 9.736219 8.728458 27 C 10.203112 11.171041 11.414700 10.762299 9.809446 28 C 10.436163 11.302930 11.375520 10.633691 9.759848 29 C 9.488974 10.292180 10.250905 9.440881 8.607175 30 C 8.163721 9.024849 9.053233 8.259840 7.358775 31 C 11.795121 12.613648 12.624024 11.864165 11.041695 32 H 5.005560 5.248924 5.513554 5.407297 5.112090 33 H 4.298769 5.443530 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898283 2.685516 37 H 7.298826 8.492485 9.167841 8.784358 7.692204 38 H 9.029297 10.128590 10.602702 10.077405 9.028762 39 H 11.088530 12.080371 12.383982 11.772536 10.809205 40 H 9.900598 10.605985 10.423784 9.553110 8.808431 41 H 7.490967 8.284576 8.200084 7.335852 6.471754 42 H 4.057577 5.019979 5.112657 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220265 4.269945 2.798287 29 C 6.471813 5.546467 4.968245 3.758878 2.422719 30 C 5.106327 4.161621 3.791413 2.479557 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664095 5.294520 6.644905 7.241353 8.686905 34 H 3.877925 4.602575 6.254229 6.589415 7.958681 35 H 6.017405 7.071572 9.156901 8.892212 9.919488 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233822 2.940845 38 H 6.219149 4.854648 2.718950 2.747662 2.166344 39 H 8.166647 6.883727 5.063788 4.656661 3.406818 40 H 6.950096 6.186250 5.913346 4.627141 3.406991 41 H 4.470017 3.766177 4.061770 2.666666 2.147617 42 H 2.704528 3.907150 6.125394 5.930430 7.121785 43 H 2.774475 3.498903 5.240920 5.406956 6.719443 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514775 13.762908 13.980269 12.975098 11.647440 33 H 9.542520 10.893589 11.451540 10.755939 9.386310 34 H 8.972994 10.252535 10.626297 9.791793 8.445581 35 H 11.171581 12.191710 12.097099 10.955528 9.814585 36 H 6.257555 7.326544 7.312980 6.216657 4.919298 37 H 2.892375 4.226071 5.273717 5.306894 4.315681 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324850 9.473218 9.583811 8.563348 7.278416 43 H 7.728771 8.978027 9.337699 8.526210 7.202062 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870289 4.163016 0.000000 34 H 12.012839 5.207628 3.827116 0.000000 35 H 13.300741 6.174461 7.348739 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833237 37 H 6.606348 10.720660 7.257668 7.001219 10.079056 38 H 4.580096 12.516854 9.272415 8.892866 11.458226 39 H 2.671814 14.649741 11.612880 11.070325 13.162585 40 H 2.675402 13.315052 11.383892 10.304203 11.068612 41 H 4.599145 10.896254 8.953767 7.886449 8.948011 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711541 5.130924 2.772920 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615601 2.223468 0.000000 39 H 8.329292 4.671250 2.453896 0.000000 40 H 6.537296 6.331605 4.959601 4.303347 0.000000 41 H 4.105432 4.795780 4.299968 4.959029 2.482000 42 H 2.687251 7.101648 8.496501 10.406130 8.900104 43 H 3.322580 6.073732 7.688766 9.800060 9.057605 41 42 43 41 H 0.000000 42 H 6.537961 0.000000 43 H 6.687922 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349878048 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000023 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2370 1508. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 3039 2933. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000347 -0.000000015 -0.000000040 2 9 -0.000000769 -0.000000181 0.000000359 3 9 -0.000000557 0.000000151 -0.000000039 4 8 -0.000000105 0.000000092 -0.000000116 5 1 -0.000000064 -0.000000015 0.000000027 6 7 -0.000000649 0.000000446 -0.000000495 7 7 -0.000000645 0.000000369 -0.000000360 8 7 -0.000000526 0.000000357 -0.000000386 9 7 0.000000237 -0.000000046 0.000000016 10 7 0.000001137 -0.000000433 0.000000328 11 6 -0.000000773 0.000000418 -0.000000439 12 6 -0.000000305 0.000000416 -0.000000419 13 6 -0.000000318 0.000000294 -0.000000339 14 6 -0.000000223 0.000000164 -0.000000162 15 6 -0.000000465 -0.000000055 0.000000029 16 6 -0.000000497 -0.000000017 0.000000139 17 6 -0.000000701 -0.000000145 0.000000286 18 6 -0.000000877 -0.000000097 0.000000282 19 6 -0.000000843 -0.000000003 0.000000170 20 6 -0.000000672 0.000000021 0.000000040 21 6 -0.000000093 0.000000052 -0.000000071 22 6 0.000000170 -0.000000039 0.000000050 23 6 0.000000616 -0.000000107 -0.000000022 24 6 0.000000513 -0.000000110 0.000000063 25 6 0.000000624 -0.000000165 0.000000122 26 6 0.000000887 -0.000000237 0.000000155 27 6 0.000000997 -0.000000241 0.000000213 28 6 0.000000892 -0.000000313 0.000000249 29 6 0.000000645 -0.000000279 0.000000269 30 6 0.000000507 -0.000000179 0.000000180 31 6 0.000001026 -0.000000373 0.000000300 32 1 -0.000000971 0.000000476 -0.000000454 33 1 -0.000000213 0.000000358 -0.000000421 34 1 -0.000000402 -0.000000023 0.000000129 35 1 -0.000001042 -0.000000180 0.000000407 36 1 -0.000000200 0.000000071 -0.000000037 37 1 0.000000771 -0.000000125 0.000000031 38 1 0.000000984 -0.000000209 0.000000091 39 1 0.000001210 -0.000000313 0.000000191 40 1 0.000000544 -0.000000284 0.000000271 41 1 0.000000319 -0.000000170 0.000000169 42 1 -0.000000389 0.000000324 -0.000000345 43 1 -0.000000126 0.000000345 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001210 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000015 Search for a local minimum. Step number 188 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -7.28D-12 DEPred=-2.30D-12 R= 3.16D+00 Trust test= 3.16D+00 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.13244673D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 -0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 -0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06304 -0.00000 0.00000 -0.00003 -0.00003 -3.06307 D80 0.07794 -0.00000 0.00000 -0.00003 -0.00003 0.07792 D81 0.09104 -0.00000 0.00000 -0.00003 -0.00003 0.09101 D82 -3.05116 -0.00000 0.00000 -0.00003 -0.00003 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.344618D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184802 5.343186 7.723525 2 9 0 -0.332776 7.422835 1.451168 3 9 0 2.956454 10.172031 4.812075 4 8 0 2.719896 5.928275 5.038333 5 1 0 1.770030 5.751497 5.008542 6 7 0 5.165565 6.084201 1.616188 7 7 0 4.921300 8.146244 2.518976 8 7 0 4.750162 7.190528 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100704 9.169687 15.948712 11 6 0 5.167457 7.431753 1.436022 12 6 0 4.895173 5.971178 2.902124 13 6 0 4.418461 7.541083 4.817351 14 6 0 2.919769 7.320821 5.137692 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406616 3.225047 17 6 0 0.443662 8.112374 2.303406 18 6 0 0.410586 9.510696 2.296938 19 6 0 1.250623 10.169610 3.163458 20 6 0 2.056178 9.500035 4.038300 21 6 0 2.568447 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744226 5.491290 9.353241 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086587 6.428557 12.150747 27 6 0 0.735333 6.902411 13.404881 28 6 0 0.556608 8.278248 13.604548 29 6 0 0.734899 9.169366 12.537025 30 6 0 1.085694 8.685215 11.287148 31 6 0 0.194127 8.770669 14.897385 32 1 0 5.361689 7.901451 0.481393 33 1 0 4.795016 5.055300 3.466189 34 1 0 1.195820 6.324222 3.179037 35 1 0 -0.316388 10.018552 1.665168 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577283 4.609405 9.956270 38 1 0 1.227733 5.360877 12.019495 39 1 0 0.600374 6.214920 14.232780 40 1 0 0.596795 10.233726 12.693956 41 1 0 1.225636 9.366190 10.455147 42 1 0 4.677846 8.588590 4.957665 43 1 0 5.001612 6.923052 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811280 7 N 6.514053 5.410070 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229006 10 N 9.355177 14.604250 11.592048 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616407 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330691 1.343365 4.104842 4.175087 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830368 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395687 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094022 4.903810 4.849484 25 C 3.994698 9.757133 7.091415 6.362677 6.285009 26 C 4.688753 10.839012 8.447847 7.314671 7.206705 27 C 6.067121 12.012617 9.458336 8.653702 8.537781 28 C 6.771413 12.215866 9.308773 9.142331 9.041469 29 C 6.317567 11.273267 8.100340 8.406858 8.332549 30 C 5.007655 10.017593 6.901952 7.022750 6.963900 31 C 8.196018 13.523870 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165825 33 H 5.002100 5.996647 5.601130 2.745878 3.466134 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159720 7.701146 5.218341 5.081489 38 H 4.401324 10.880092 8.836435 7.161362 7.042736 39 H 6.755793 12.872430 10.486159 9.439936 9.309642 40 H 7.151526 11.626070 8.227749 9.036206 8.973987 41 H 4.956443 9.342212 5.957296 6.587408 6.559564 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374483 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577736 12.911365 17 C 5.184797 4.482953 4.553412 6.620052 13.697029 18 C 5.900349 4.717794 5.056474 6.861015 13.665600 19 C 5.866121 4.240665 4.605395 6.137523 12.895295 20 C 5.215634 3.514260 3.595240 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862569 25 C 10.305960 9.343189 8.376691 2.437962 5.390933 26 C 11.301929 10.508401 9.462063 3.719419 4.831976 27 C 12.620210 11.729125 10.728540 4.859947 3.508643 28 C 13.029854 11.914607 11.030861 5.061413 2.592649 29 C 12.182518 10.905689 10.120754 4.213867 3.512525 30 C 10.813792 9.585573 8.770742 2.828772 4.834504 31 C 14.433382 13.265033 12.412373 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785431 13.146948 35 H 6.747838 5.627424 6.073652 7.770592 14.310371 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147131 10.566956 9.435002 4.079185 5.631210 39 H 13.417767 12.633829 11.585522 5.824472 3.488062 40 H 12.681055 11.251184 10.572444 4.851354 3.494584 41 H 10.218693 8.839062 8.129404 2.461587 5.654825 42 H 4.204201 2.490411 2.050041 4.793422 11.998971 43 H 3.981911 3.228107 2.077921 4.571244 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589398 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127858 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195532 5.650441 4.743410 5.855085 24 C 9.039274 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043799 7.012344 6.164793 7.039773 26 C 11.509355 10.012570 8.131285 7.303399 8.254857 27 C 12.774096 11.334874 9.365842 8.561147 9.447977 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971217 8.707084 7.933530 8.578062 30 C 10.736696 9.601394 7.367133 6.560580 7.248411 31 C 14.413016 13.184206 10.998362 10.236347 10.948521 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067667 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913520 6.563194 5.689704 6.816542 38 H 11.481283 9.846270 8.173428 7.352793 8.398449 39 H 13.641699 12.119756 10.246307 9.451097 10.383326 40 H 12.469286 11.511965 9.159495 8.424864 8.945172 41 H 10.031183 9.057581 6.731262 5.943816 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395919 1.364770 0.000000 21 C 3.550762 4.689413 4.990836 4.258807 2.993473 22 C 4.496929 5.669806 6.089220 5.470136 4.288867 23 C 6.443187 7.632936 8.229558 7.774557 6.664529 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851817 8.847344 9.090757 8.413259 7.412850 26 C 8.979900 10.010930 10.346696 9.736208 8.728453 27 C 10.203101 11.171026 11.414684 10.762288 9.809440 28 C 10.436158 11.302923 11.375513 10.633685 9.759844 29 C 9.488976 10.292182 10.250906 9.440880 8.607174 30 C 8.163724 9.024853 9.053235 8.259841 7.358775 31 C 11.795116 12.613641 12.624016 11.864159 11.041691 32 H 5.005561 5.248925 5.513555 5.407298 5.112090 33 H 4.298771 5.443533 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298822 8.492479 9.167835 8.784353 7.692201 38 H 9.029281 10.128567 10.602681 10.077391 9.028755 39 H 11.088515 12.080350 12.383961 11.772522 10.809198 40 H 9.900604 10.605994 10.423792 9.553114 8.808432 41 H 7.490977 8.284589 8.200096 7.335859 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644907 7.241356 8.686907 34 H 3.877924 4.602573 6.254224 6.589410 7.958677 35 H 6.017403 7.071568 9.156894 8.892205 9.919479 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121789 43 H 2.774476 3.498905 5.240924 5.406961 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762913 13.980270 12.975094 11.647436 33 H 9.542528 10.893597 11.451542 10.755937 9.386307 34 H 8.972982 10.252524 10.626292 9.791795 8.445584 35 H 11.171562 12.191691 12.097089 10.955529 9.814588 36 H 6.257557 7.326546 7.312980 6.216655 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324861 9.473229 9.583814 8.563342 7.278410 43 H 7.728787 8.978040 9.337703 8.526205 7.202055 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012834 5.207629 3.827118 0.000000 35 H 13.300730 6.174463 7.348741 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001214 10.079049 38 H 4.580096 12.516865 9.272429 8.892848 11.458199 39 H 2.671814 14.649749 11.612891 11.070310 13.162559 40 H 2.675402 13.315044 11.383885 10.304210 11.068621 41 H 4.599145 10.896245 8.953759 7.886459 8.948025 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711545 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537292 6.331608 4.959601 4.303347 0.000000 41 H 4.105426 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496520 10.406145 8.900092 43 H 3.322580 6.073736 7.688791 9.800079 9.057593 41 42 43 41 H 0.000000 42 H 6.537945 0.000000 43 H 6.687905 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350602465 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000023 -0.000013 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2629 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3299 3198. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000343 0.000000062 0.000000121 2 9 -0.000000839 -0.000000268 0.000000265 3 9 -0.000000605 0.000000144 -0.000000042 4 8 -0.000000151 0.000000079 -0.000000094 5 1 0.000000009 0.000000010 -0.000000000 6 7 -0.000000542 0.000000417 -0.000000427 7 7 -0.000000737 0.000000423 -0.000000405 8 7 -0.000000391 0.000000345 -0.000000376 9 7 0.000000294 -0.000000323 0.000000018 10 7 0.000001129 -0.000000419 0.000000368 11 6 -0.000000778 0.000000445 -0.000000437 12 6 -0.000000493 0.000000334 -0.000000427 13 6 -0.000000245 0.000000316 -0.000000254 14 6 -0.000000323 0.000000085 0.000000144 15 6 -0.000000328 -0.000000021 0.000000151 16 6 -0.000000474 -0.000000080 0.000000178 17 6 -0.000000821 -0.000000237 0.000000213 18 6 -0.000001105 -0.000000508 0.000000044 19 6 -0.000000731 0.000001016 0.000000292 20 6 -0.000000418 -0.000000360 0.000000204 21 6 -0.000000168 0.000000001 0.000000155 22 6 0.000000184 0.000000152 -0.000000177 23 6 0.000000601 -0.000000043 -0.000000076 24 6 0.000000493 0.000000006 -0.000000044 25 6 0.000000643 -0.000000210 0.000000143 26 6 0.000000896 -0.000000189 0.000000097 27 6 0.000001028 -0.000000223 0.000000182 28 6 0.000000876 -0.000000283 0.000000295 29 6 0.000000617 -0.000000321 0.000000267 30 6 0.000000510 -0.000000234 0.000000189 31 6 0.000001068 -0.000000432 0.000000143 32 1 -0.000000957 0.000000493 -0.000000476 33 1 -0.000000213 0.000000379 -0.000000446 34 1 -0.000000401 -0.000000057 0.000000095 35 1 -0.000001099 -0.000000089 0.000000320 36 1 -0.000000178 -0.000000096 -0.000000070 37 1 0.000000800 -0.000000026 -0.000000028 38 1 0.000000998 -0.000000139 0.000000108 39 1 0.000001236 -0.000000289 0.000000171 40 1 0.000000533 -0.000000323 0.000000260 41 1 0.000000290 -0.000000201 0.000000203 42 1 -0.000000401 0.000000284 -0.000000368 43 1 -0.000000150 0.000000376 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001236 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000698 RMS 0.000000091 Search for a local minimum. Step number 189 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 1.68D-11 DEPred=-2.34D-12 R=-7.18D+00 Trust test=-7.18D+00 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-5.81781698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12875 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10037 A51 2.23671 -0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89653 D6 -0.80279 -0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26633 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08221 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98403 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00001 0.00001 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00001 0.00001 2.23495 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10561 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06256 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01804 D58 0.07783 0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13575 D63 -3.11166 0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 -0.00000 -0.00000 0.10156 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09641 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97355 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00005 0.00005 -3.06302 D80 0.07792 0.00000 0.00000 0.00005 0.00005 0.07797 D81 0.09101 0.00000 0.00000 0.00006 0.00006 0.09107 D82 -3.05119 0.00000 0.00000 0.00006 0.00006 -3.05113 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00001 -0.00001 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00068 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.262167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184782 5.343188 7.723521 2 9 0 -0.332764 7.422860 1.451149 3 9 0 2.956464 10.172030 4.812081 4 8 0 2.719877 5.928276 5.038332 5 1 0 1.770009 5.751505 5.008534 6 7 0 5.165560 6.084187 1.616195 7 7 0 4.921310 8.146231 2.518985 8 7 0 4.750158 7.190515 3.460054 9 7 0 1.883251 7.714278 8.752760 10 7 0 -0.100692 9.169680 15.948718 11 6 0 5.167465 7.431739 1.436031 12 6 0 4.895159 5.971165 2.902129 13 6 0 4.418455 7.541072 4.817357 14 6 0 2.919759 7.320820 5.137692 15 6 0 2.017160 8.107181 4.122111 16 6 0 1.204391 7.406628 3.225037 17 6 0 0.443673 8.112393 2.303393 18 6 0 0.410608 9.510715 2.296926 19 6 0 1.250644 10.169625 3.163453 20 6 0 2.056188 9.500042 4.038299 21 6 0 2.568437 7.838159 6.474820 22 6 0 2.205164 7.114604 7.599462 23 6 0 1.744212 5.491292 9.353239 24 6 0 1.633758 6.831455 9.734282 25 6 0 1.264325 7.310652 11.076050 26 6 0 1.086651 6.428561 12.150762 27 6 0 0.735400 6.902413 13.404897 28 6 0 0.556614 8.278244 13.604551 29 6 0 0.734842 9.169358 12.537016 30 6 0 1.085635 8.685210 11.287137 31 6 0 0.194136 8.770663 14.897391 32 1 0 5.361707 7.901437 0.481404 33 1 0 4.794990 5.055286 3.466192 34 1 0 1.195815 6.324235 3.179025 35 1 0 -0.316357 10.018577 1.665150 36 1 0 2.580948 8.914993 6.606243 37 1 0 1.577263 4.609408 9.956267 38 1 0 1.227848 5.360887 12.019519 39 1 0 0.600492 6.214926 14.232808 40 1 0 0.596691 10.233714 12.693937 41 1 0 1.225529 9.366182 10.455126 42 1 0 4.677846 8.588577 4.957672 43 1 0 5.001598 6.923036 5.505290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071473 0.000000 3 F 5.691195 5.447276 0.000000 4 O 2.799803 4.941688 4.256361 0.000000 5 H 2.776674 4.457586 4.581191 0.966635 0.000000 6 N 6.836194 5.661347 5.639526 4.209121 4.811279 7 N 6.514049 5.410067 3.636312 4.014068 4.675816 8 N 5.307628 5.470446 3.732927 2.864655 3.653741 9 N 2.602368 7.636044 4.766685 4.205558 4.229010 10 N 9.355175 14.604272 11.592049 11.725990 11.613401 11 C 7.265740 5.500257 4.878056 4.607349 5.208519 12 C 5.566536 5.616400 5.005369 3.049107 3.775149 13 C 4.273848 5.824037 3.009881 2.352681 3.202087 14 C 3.337324 4.917308 2.869977 1.410321 1.949707 15 C 4.542897 3.622772 2.371065 2.465948 2.529039 16 C 5.045326 2.347294 3.638119 2.787519 2.498043 17 C 6.330699 1.343365 4.104842 4.175088 3.827629 18 C 7.068516 2.372146 3.639330 5.067732 4.830368 19 C 6.705321 3.603315 2.372299 4.864448 4.815999 20 C 5.556693 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816073 2.891750 2.394595 2.672378 22 C 1.775872 6.658667 4.204973 2.869092 2.959781 23 C 1.694702 8.395702 6.633324 4.445368 4.352567 24 C 2.561587 8.533889 6.094018 4.903808 4.849490 25 C 3.994697 9.757151 7.091413 6.362675 6.285014 26 C 4.688751 10.839054 8.447840 7.314668 7.206720 27 C 6.067119 12.012657 9.458331 8.653699 8.537794 28 C 6.771411 12.215886 9.308772 9.142328 9.041474 29 C 6.317566 11.273264 8.100344 8.406857 8.332547 30 C 5.007654 10.017587 6.901956 7.022748 6.963896 31 C 8.196015 13.523891 10.550250 10.566909 10.458881 32 H 8.311784 5.796244 5.449362 5.624787 6.165826 33 H 5.002092 5.996638 5.601130 2.745875 3.466129 34 H 4.753205 2.555207 4.535667 2.436508 2.001205 35 H 8.051015 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106649 2.222650 3.376111 3.635650 37 H 2.427481 9.159735 7.701143 5.218339 5.081495 38 H 4.401322 10.880151 8.836423 7.161358 7.042758 39 H 6.755791 12.872485 10.486151 9.439933 9.309659 40 H 7.151525 11.626051 8.227757 9.036205 8.973978 41 H 4.956442 9.342182 5.957305 6.587407 6.559551 42 H 4.939417 6.225818 2.343433 3.304142 4.062890 43 H 3.918025 6.718727 3.901163 2.532558 3.473099 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022550 6.948117 6.042037 0.000000 10 N 15.578026 14.374480 13.543063 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024987 15.536796 12 C 1.318908 2.208709 1.348748 6.807342 14.331871 13 C 3.595569 2.429320 1.440551 4.684512 12.123624 14 C 4.355896 3.397813 2.486324 3.781252 11.376278 15 C 4.503837 3.317473 2.957681 4.649216 12.061626 16 C 4.475275 3.854998 3.560112 5.577743 12.911377 17 C 5.184793 4.482951 4.553409 6.620061 13.697046 18 C 5.900344 4.717792 5.056471 6.861025 13.665620 19 C 5.866121 4.240666 4.605395 6.137530 12.895310 20 C 5.215634 3.514262 3.595240 5.044304 12.108649 21 C 5.781669 4.612976 3.777322 2.381982 9.932369 22 C 6.754642 5.852602 4.859779 1.339154 8.902269 23 C 8.480507 7.990599 6.830278 2.306854 7.773967 24 C 8.884558 8.037234 7.014756 1.343506 6.862568 25 C 10.305955 9.343184 8.376685 2.437962 5.390933 26 C 11.301911 10.508384 9.462043 3.719416 4.831975 27 C 12.620195 11.729110 10.728522 4.859945 3.508642 28 C 13.029849 11.914604 11.030856 5.061413 2.592649 29 C 12.182523 10.905698 10.120761 4.213870 3.512525 30 C 10.813798 9.585583 8.770751 2.828775 4.834503 31 C 14.433377 13.265030 12.412368 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595169 14.025313 34 H 4.273048 4.199361 3.669165 5.785439 13.146960 35 H 6.747832 5.627421 6.073648 7.770605 14.310397 36 H 6.292397 4.772208 4.192589 2.556566 9.723061 37 H 9.198241 8.888471 7.676597 3.343990 7.714991 38 H 11.147102 10.566927 9.434969 4.079181 5.631210 39 H 13.417744 12.633806 11.585496 5.824470 3.488062 40 H 12.681069 11.251202 10.572461 4.851358 3.494584 41 H 10.218710 8.839084 8.129426 2.461592 5.654824 42 H 4.204201 2.490410 2.050041 4.793417 11.998967 43 H 3.981911 3.228106 2.077921 4.571237 11.838326 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332065 3.274373 1.548294 0.000000 15 C 4.194720 3.786001 2.563214 1.569858 0.000000 16 C 4.348233 3.973235 3.589396 2.570623 1.398610 17 C 4.850755 4.975849 4.737648 3.845886 2.404916 18 C 5.262222 5.745076 5.127856 4.377378 2.807529 19 C 5.081485 5.565774 4.436182 3.846980 2.400051 20 C 4.552990 4.669433 3.166196 2.589098 1.395926 21 C 5.684146 4.654398 2.501601 1.476136 2.431361 22 C 6.845706 5.532491 3.580592 2.571669 3.621122 23 C 8.841164 7.195524 5.650433 4.743408 5.855089 24 C 9.039270 7.619393 5.695107 4.798115 5.768096 25 C 10.400920 9.043791 7.012337 6.164792 7.039778 26 C 11.509339 10.012550 8.131262 7.303394 8.254868 27 C 12.774082 11.334856 9.365822 8.561143 9.447989 28 C 13.040300 11.776563 9.626631 8.842444 9.595787 29 C 12.078880 10.971222 8.707092 7.933533 8.578064 30 C 10.736705 9.601400 7.367143 6.560582 7.248410 31 C 14.413013 13.184199 10.998357 10.236346 10.948528 32 H 1.081507 3.131059 4.451974 5.289730 4.948038 33 H 3.147669 1.080293 2.854217 3.382757 4.178593 34 H 4.476450 3.726457 3.814477 2.793124 2.177823 35 H 6.067663 6.713537 6.204264 5.459752 3.890424 36 H 5.968351 5.267082 2.909330 2.193814 2.672326 37 H 9.666930 7.913512 6.563186 5.689702 6.816545 38 H 11.481256 9.846238 8.173391 7.352784 8.398464 39 H 13.641678 12.119730 10.246278 9.451091 10.383340 40 H 12.469302 11.511978 9.159515 8.424869 8.945170 41 H 10.031202 9.057598 6.731288 5.943822 6.505292 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773776 1.093287 2.151142 3.496034 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432831 1.398728 0.000000 19 C 2.764070 2.371309 1.375024 0.000000 20 C 2.401943 2.745117 2.395919 1.364770 0.000000 21 C 3.550764 4.689416 4.990839 4.258810 2.993474 22 C 4.496934 5.669813 6.089226 5.470141 4.288868 23 C 6.443196 7.632948 8.229570 7.774565 6.664533 24 C 6.548698 7.633820 7.999300 7.380105 6.304286 25 C 7.851828 8.847359 9.090772 8.413270 7.412855 26 C 8.979924 10.010963 10.346729 9.736230 8.728463 27 C 10.203124 11.171058 11.414717 10.762311 9.809451 28 C 10.436170 11.302939 11.375531 10.633698 9.759852 29 C 9.488974 10.292181 10.250907 9.440883 8.607177 30 C 8.163720 9.024848 9.053233 8.259841 7.358776 31 C 11.795128 12.613658 12.624035 11.864173 11.041699 32 H 5.005561 5.248924 5.513554 5.407300 5.112093 33 H 4.298764 5.443525 6.359311 6.229807 5.252065 34 H 1.083405 2.128369 3.398280 3.845812 3.400638 35 H 3.401206 2.149079 1.088826 2.173297 3.395539 36 H 3.950016 4.870998 4.861633 3.898283 2.685515 37 H 7.298830 8.492491 9.167846 8.784362 7.692204 38 H 9.029315 10.128614 10.602725 10.077420 9.028767 39 H 11.088546 12.080393 12.384004 11.772551 10.809212 40 H 9.900594 10.605980 10.423780 9.553109 8.808432 41 H 7.490960 8.284565 8.200074 7.335847 6.471753 42 H 4.057575 5.019977 5.112655 4.179073 2.923886 43 H 4.455580 5.695734 6.169836 5.485818 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385756 0.000000 23 C 3.804265 2.433794 0.000000 24 C 3.537113 2.228034 1.397652 0.000000 25 C 4.811475 3.606976 2.551165 1.471887 0.000000 26 C 6.033157 4.736672 3.022747 2.510185 1.401662 27 C 7.229220 5.992355 4.407369 3.779617 2.422798 28 C 7.421198 6.335052 5.220264 4.269944 2.798287 29 C 6.471815 5.546468 4.968243 3.758877 2.422718 30 C 5.106329 4.161622 3.791411 2.479557 1.402105 31 C 8.800374 7.748970 6.625303 5.700065 4.228426 32 H 6.612669 7.826213 9.879500 10.032856 11.374713 33 H 4.664093 5.294517 6.644898 7.241347 8.686899 34 H 3.877927 4.602578 6.254234 6.589420 7.958688 35 H 6.017407 7.071577 9.156909 8.892221 9.919499 36 H 1.084896 2.090239 4.468539 3.875942 4.928142 37 H 4.850539 3.496397 1.081311 2.233822 2.940843 38 H 6.219144 4.854645 2.718950 2.747661 2.166344 39 H 8.166644 6.883725 5.063787 4.656660 3.406818 40 H 6.950099 6.186252 5.913344 4.627141 3.406991 41 H 4.470021 3.766179 4.061769 2.666666 2.147617 42 H 2.704528 3.907148 6.125389 5.930425 7.121781 43 H 2.774475 3.498899 5.240913 5.406949 6.719436 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514767 13.762901 13.980268 12.975102 11.647444 33 H 9.542506 10.893577 11.451534 10.755940 9.386312 34 H 8.973008 10.252548 10.626303 9.791793 8.445580 35 H 11.171603 12.191733 12.097113 10.955531 9.814586 36 H 6.257552 7.326542 7.312981 6.216661 4.919302 37 H 2.892374 4.226069 5.273714 5.306890 4.315677 38 H 1.084937 2.130277 3.387308 3.874959 3.407011 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324836 9.473206 9.583808 8.563354 7.278423 43 H 7.728753 8.978010 9.337693 8.526215 7.202068 31 32 33 34 35 31 C 0.000000 32 H 15.338840 0.000000 33 H 12.870283 4.163016 0.000000 34 H 12.012846 5.207628 3.827109 0.000000 35 H 13.300756 6.174460 7.348734 4.269268 0.000000 36 H 8.629069 6.802468 5.446029 4.514027 5.833239 37 H 6.606345 10.720657 7.257661 7.001224 10.079064 38 H 4.580096 12.516840 9.272394 8.892885 11.458255 39 H 2.671814 14.649730 11.612863 11.070342 13.162614 40 H 2.675402 13.315061 11.383897 10.304199 11.068608 41 H 4.599145 10.896264 8.953774 7.886442 8.948000 42 H 10.905724 4.580044 3.836975 4.518337 6.150421 43 H 10.711535 5.130924 2.772922 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546900 0.000000 38 H 6.615595 2.223471 0.000000 39 H 8.329289 4.671250 2.453896 0.000000 40 H 6.537302 6.331601 4.959600 4.303346 0.000000 41 H 4.105439 4.795777 4.299967 4.959029 2.482000 42 H 2.687251 7.101644 8.496478 10.406112 8.900118 43 H 3.322580 6.073725 7.688737 9.800037 9.057618 41 42 43 41 H 0.000000 42 H 6.537978 0.000000 43 H 6.687940 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156152 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350814080 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000048 0.000028 -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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1717 221. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1771 1236. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000371 -0.000000116 -0.000000181 2 9 -0.000000689 -0.000000079 0.000000466 3 9 -0.000000638 0.000000095 -0.000000139 4 8 0.000000036 0.000000064 -0.000000146 5 1 -0.000000190 -0.000000029 0.000000056 6 7 -0.000000699 0.000000444 -0.000000486 7 7 -0.000000615 0.000000348 -0.000000386 8 7 -0.000000569 0.000000337 -0.000000385 9 7 0.000000223 0.000000163 -0.000000015 10 7 0.000001134 -0.000000429 0.000000334 11 6 -0.000000773 0.000000483 -0.000000437 12 6 -0.000000230 0.000000432 -0.000000415 13 6 -0.000000375 0.000000247 -0.000000430 14 6 -0.000000129 0.000000302 -0.000000299 15 6 -0.000000596 0.000000018 -0.000000103 16 6 -0.000000562 0.000000059 0.000000082 17 6 -0.000000620 0.000000050 0.000000304 18 6 -0.000000655 0.000000153 0.000000558 19 6 -0.000001003 -0.000000921 0.000000009 20 6 -0.000000763 0.000000371 -0.000000049 21 6 -0.000000010 0.000000075 -0.000000362 22 6 0.000000121 -0.000000116 0.000000241 23 6 0.000000608 -0.000000160 0.000000058 24 6 0.000000490 -0.000000228 0.000000220 25 6 0.000000624 -0.000000135 0.000000084 26 6 0.000000874 -0.000000276 0.000000217 27 6 0.000000993 -0.000000281 0.000000222 28 6 0.000000895 -0.000000315 0.000000238 29 6 0.000000652 -0.000000241 0.000000248 30 6 0.000000503 -0.000000134 0.000000169 31 6 0.000000994 -0.000000328 0.000000417 32 1 -0.000000974 0.000000462 -0.000000445 33 1 -0.000000215 0.000000333 -0.000000402 34 1 -0.000000394 -0.000000029 0.000000144 35 1 -0.000000944 -0.000000261 0.000000506 36 1 -0.000000215 0.000000199 -0.000000002 37 1 0.000000745 -0.000000230 0.000000102 38 1 0.000000985 -0.000000272 0.000000078 39 1 0.000001196 -0.000000337 0.000000216 40 1 0.000000550 -0.000000248 0.000000279 41 1 0.000000342 -0.000000139 0.000000124 42 1 -0.000000381 0.000000356 -0.000000323 43 1 -0.000000097 0.000000312 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001196 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000707 RMS 0.000000091 Search for a local minimum. Step number 190 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -6.22D-10 DEPred=-1.26D-11 R= 4.93D+01 Trust test= 4.93D+01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-6.08428935D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 -0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 -0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12875 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 -0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10037 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89653 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26633 -0.00000 0.00000 -0.00001 -0.00001 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08221 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98403 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00001 -0.00001 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23495 -0.00000 0.00000 -0.00001 -0.00001 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10561 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06256 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01804 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13575 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10156 -0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09641 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97355 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 0.00001 0.00001 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06302 -0.00000 0.00000 -0.00006 -0.00006 -3.06308 D80 0.07797 -0.00000 0.00000 -0.00006 -0.00006 0.07791 D81 0.09107 -0.00000 0.00000 -0.00006 -0.00006 0.09100 D82 -3.05113 -0.00000 0.00000 -0.00006 -0.00006 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00001 0.00001 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.512035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184805 5.343186 7.723525 2 9 0 -0.332777 7.422832 1.451170 3 9 0 2.956453 10.172031 4.812074 4 8 0 2.719899 5.928275 5.038333 5 1 0 1.770032 5.751497 5.008543 6 7 0 5.165566 6.084202 1.616187 7 7 0 4.921299 8.146245 2.518975 8 7 0 4.750163 7.190529 3.460047 9 7 0 1.883259 7.714275 8.752760 10 7 0 -0.100706 9.169688 15.948710 11 6 0 5.167456 7.431754 1.436020 12 6 0 4.895176 5.971179 2.902124 13 6 0 4.418462 7.541085 4.817351 14 6 0 2.919770 7.320821 5.137692 15 6 0 2.017158 8.107174 4.122116 16 6 0 1.204389 7.406614 3.225048 17 6 0 0.443660 8.112372 2.303408 18 6 0 0.410583 9.510694 2.296940 19 6 0 1.250621 10.169609 3.163460 20 6 0 2.056176 9.500035 4.038301 21 6 0 2.568448 7.838159 6.474820 22 6 0 2.205178 7.114602 7.599464 23 6 0 1.744228 5.491289 9.353241 24 6 0 1.633766 6.831453 9.734283 25 6 0 1.264326 7.310650 11.076049 26 6 0 1.086580 6.428556 12.150746 27 6 0 0.735325 6.902410 13.404879 28 6 0 0.556607 8.278248 13.604547 29 6 0 0.734906 9.169366 12.537027 30 6 0 1.085701 8.685215 11.287150 31 6 0 0.194126 8.770670 14.897385 32 1 0 5.361686 7.901452 0.481392 33 1 0 4.795020 5.055301 3.466189 34 1 0 1.195820 6.324221 3.179038 35 1 0 -0.316392 10.018549 1.665170 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577286 4.609405 9.956270 38 1 0 1.227719 5.360876 12.019492 39 1 0 0.600360 6.214920 14.232777 40 1 0 0.596807 10.233727 12.693958 41 1 0 1.225649 9.366191 10.455150 42 1 0 4.677846 8.588592 4.957664 43 1 0 5.001613 6.923054 5.505282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776667 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661355 5.639523 4.209119 4.811280 7 N 6.514053 5.410070 3.636308 4.014065 4.675816 8 N 5.307634 5.470451 3.732925 2.864654 3.653742 9 N 2.602368 7.636032 4.766688 4.205559 4.229005 10 N 9.355178 14.604247 11.592048 11.725992 11.613395 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566543 5.616409 5.005368 3.049108 3.775153 13 C 4.273855 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330691 1.343365 4.104842 4.175087 3.827630 18 C 7.068508 2.372146 3.639330 5.067731 4.830369 19 C 6.705316 3.603313 2.372298 4.864447 4.815998 20 C 5.556691 4.088412 1.364112 3.768031 3.882627 21 C 2.816263 5.816070 2.891753 2.394595 2.672376 22 C 1.775872 6.658659 4.204976 2.869093 2.959777 23 C 1.694703 8.395686 6.633327 4.445371 4.352559 24 C 2.561587 8.533872 6.094022 4.903810 4.849483 25 C 3.994698 9.757131 7.091415 6.362677 6.285008 26 C 4.688753 10.839008 8.447848 7.314672 7.206703 27 C 6.067121 12.012612 9.458336 8.653702 8.537780 28 C 6.771413 12.215863 9.308773 9.142331 9.041469 29 C 6.317567 11.273267 8.100339 8.406858 8.332550 30 C 5.007655 10.017594 6.901951 7.022750 6.963901 31 C 8.196018 13.523867 10.550249 10.566912 10.458875 32 H 8.311787 5.796246 5.449357 5.624783 6.165824 33 H 5.002101 5.996650 5.601131 2.745879 3.466135 34 H 4.753197 2.555207 4.535667 2.436507 2.001205 35 H 8.051004 2.604575 4.542914 6.109634 5.808532 36 H 3.763383 6.106646 2.222654 3.376111 3.635649 37 H 2.427481 9.159718 7.701147 5.218341 5.081488 38 H 4.401325 10.880085 8.836437 7.161363 7.042733 39 H 6.755793 12.872423 10.486160 9.439937 9.309639 40 H 7.151526 11.626071 8.227747 9.036206 8.973987 41 H 4.956443 9.342215 5.957295 6.587408 6.559565 42 H 4.939423 6.225821 2.343432 3.304142 4.062891 43 H 3.918035 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948120 6.042041 0.000000 10 N 15.578031 14.374483 13.543069 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536799 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123630 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503839 3.317472 2.957683 4.649212 12.061618 16 C 4.475280 3.854999 3.560116 5.577735 12.911363 17 C 5.184799 4.482953 4.553413 6.620051 13.697026 18 C 5.900350 4.717794 5.056475 6.861014 13.665597 19 C 5.866123 4.240666 4.605397 6.137522 12.895292 20 C 5.215635 3.514260 3.595241 5.044301 12.108639 21 C 5.781670 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037240 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390933 26 C 11.301930 10.508403 9.462066 3.719419 4.831975 27 C 12.620212 11.729127 10.728542 4.859947 3.508643 28 C 13.029854 11.914607 11.030862 5.061413 2.592649 29 C 12.182517 10.905688 10.120753 4.213867 3.512525 30 C 10.813791 9.585572 8.770741 2.828772 4.834504 31 C 14.433382 13.265033 12.412373 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025322 34 H 4.273054 4.199363 3.669169 5.785430 13.146946 35 H 6.747840 5.627425 6.073653 7.770590 14.310367 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888477 7.676605 3.343991 7.714997 38 H 11.147134 10.566960 9.435006 4.079186 5.631210 39 H 13.417769 12.633831 11.585525 5.824473 3.488062 40 H 12.681053 11.251182 10.572442 4.851354 3.494584 41 H 10.218691 8.839059 8.129401 2.461586 5.654824 42 H 4.204201 2.490411 2.050041 4.793423 11.998972 43 H 3.981910 3.228107 2.077921 4.571245 11.838337 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332063 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563215 1.569858 0.000000 16 C 4.348235 3.973243 3.589398 2.570623 1.398610 17 C 4.850757 4.975857 4.737650 3.845886 2.404916 18 C 5.262225 5.745083 5.127858 4.377378 2.807529 19 C 5.081485 5.565778 4.436182 3.846979 2.400050 20 C 4.552989 4.669436 3.166196 2.589098 1.395926 21 C 5.684146 4.654400 2.501602 1.476136 2.431359 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195532 5.650442 4.743410 5.855085 24 C 9.039275 7.619400 5.695115 4.798118 5.768091 25 C 10.400925 9.043799 7.012345 6.164793 7.039772 26 C 11.509357 10.012572 8.131288 7.303399 8.254856 27 C 12.774097 11.334876 9.365845 8.561147 9.447976 28 C 13.040303 11.776570 9.626638 8.842445 9.595779 29 C 12.078871 10.971217 8.707083 7.933530 8.578062 30 C 10.736696 9.601393 7.367132 6.560579 7.248411 31 C 14.413016 13.184206 10.998363 10.236346 10.948520 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178598 34 H 4.476452 3.726466 3.814478 2.793124 2.177823 35 H 6.067669 6.713545 6.204266 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672325 37 H 9.666935 7.913520 6.563194 5.689704 6.816541 38 H 11.481286 9.846274 8.173432 7.352795 8.398448 39 H 13.641702 12.119759 10.246310 9.451098 10.383324 40 H 12.469284 11.511963 9.159493 8.424864 8.945172 41 H 10.031180 9.057579 6.731259 5.943815 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764068 2.371307 1.375023 0.000000 20 C 2.401943 2.745117 2.395919 1.364770 0.000000 21 C 3.550762 4.689413 4.990835 4.258807 2.993473 22 C 4.496928 5.669806 6.089219 5.470135 4.288866 23 C 6.443186 7.632935 8.229557 7.774556 6.664529 24 C 6.548688 7.633807 7.999286 7.380095 6.304282 25 C 7.851816 8.847343 9.090755 8.413257 7.412849 26 C 8.979898 10.010926 10.346692 9.736206 8.728452 27 C 10.203098 11.171022 11.414680 10.762286 9.809439 28 C 10.436157 11.302921 11.375510 10.633683 9.759843 29 C 9.488976 10.292182 10.250906 9.440879 8.607174 30 C 8.163724 9.024853 9.053235 8.259840 7.358775 31 C 11.795114 12.613638 12.624013 11.864156 11.041690 32 H 5.005560 5.248925 5.513556 5.407299 5.112090 33 H 4.298773 5.443535 6.359320 6.229812 5.252070 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173296 3.395539 36 H 3.950014 4.870996 4.861630 3.898281 2.685515 37 H 7.298821 8.492478 9.167833 8.784353 7.692201 38 H 9.029277 10.128562 10.602675 10.077388 9.028754 39 H 11.088512 12.080345 12.383956 11.772519 10.809197 40 H 9.900605 10.605995 10.423792 9.553114 8.808432 41 H 7.490979 8.284592 8.200098 7.335860 6.471757 42 H 4.057578 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169838 5.485818 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397653 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422799 28 C 7.421198 6.335052 5.220267 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644908 7.241356 8.686908 34 H 3.877924 4.602572 6.254224 6.589409 7.958676 35 H 6.017403 7.071567 9.156892 8.892203 9.919477 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940846 38 H 6.219153 4.854651 2.718949 2.747663 2.166344 39 H 8.166650 6.883728 5.063788 4.656661 3.406818 40 H 6.950092 6.186248 5.913348 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704529 3.907152 6.125398 5.930434 7.121790 43 H 2.774476 3.498905 5.240926 5.406962 6.719449 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514783 13.762915 13.980271 12.975093 11.647435 33 H 9.542530 10.893599 11.451543 10.755936 9.386306 34 H 8.972980 10.252521 10.626291 9.791795 8.445584 35 H 11.171557 12.191685 12.097086 10.955528 9.814587 36 H 6.257558 7.326546 7.312980 6.216654 4.919294 37 H 2.892374 4.226071 5.273720 5.306897 4.315684 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324865 9.473232 9.583815 8.563341 7.278408 43 H 7.728791 8.978044 9.337704 8.526203 7.202053 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012833 5.207628 3.827120 0.000000 35 H 13.300726 6.174464 7.348744 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833235 37 H 6.606351 10.720661 7.257671 7.001213 10.079047 38 H 4.580096 12.516868 9.272432 8.892845 11.458193 39 H 2.671814 14.649752 11.612894 11.070306 13.162552 40 H 2.675402 13.315042 11.383884 10.304211 11.068622 41 H 4.599145 10.896243 8.953756 7.886462 8.948028 42 H 10.905730 4.580045 3.836974 4.518339 6.150423 43 H 10.711546 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615607 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537290 6.331609 4.959600 4.303347 0.000000 41 H 4.105424 4.795784 4.299968 4.959029 2.482000 42 H 2.687251 7.101652 8.496525 10.406149 8.900090 43 H 3.322580 6.073737 7.688798 9.800084 9.057590 41 42 43 41 H 0.000000 42 H 6.537941 0.000000 43 H 6.687901 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156147 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350352139 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000054 -0.000031 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1845. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1717 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1845. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2887 1743. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000436 0.000000023 -0.000000107 2 9 -0.000000773 -0.000000176 0.000000357 3 9 -0.000000598 0.000000108 -0.000000069 4 8 -0.000000132 0.000000138 -0.000000093 5 1 -0.000000013 0.000000008 0.000000010 6 7 -0.000000478 0.000000436 -0.000000440 7 7 -0.000000814 0.000000424 -0.000000398 8 7 -0.000000312 0.000000388 -0.000000371 9 7 0.000000279 -0.000000027 0.000000100 10 7 0.000001121 -0.000000407 0.000000402 11 6 -0.000000773 0.000000399 -0.000000430 12 6 -0.000000593 0.000000355 -0.000000452 13 6 -0.000000236 0.000000315 -0.000000296 14 6 -0.000000233 -0.000000093 -0.000000111 15 6 -0.000000488 0.000000215 0.000000001 16 6 -0.000000524 -0.000000107 0.000000137 17 6 -0.000000762 -0.000000130 0.000000244 18 6 -0.000000894 -0.000000017 0.000000264 19 6 -0.000000758 -0.000000231 0.000000247 20 6 -0.000000634 0.000000133 0.000000057 21 6 -0.000000091 0.000000077 0.000000045 22 6 0.000000126 -0.000000016 -0.000000165 23 6 0.000000533 -0.000000085 0.000000121 24 6 0.000000465 -0.000000122 0.000000032 25 6 0.000000651 -0.000000190 0.000000146 26 6 0.000000885 -0.000000192 0.000000133 27 6 0.000001037 -0.000000252 0.000000183 28 6 0.000000887 -0.000000283 0.000000250 29 6 0.000000609 -0.000000299 0.000000259 30 6 0.000000508 -0.000000207 0.000000197 31 6 0.000001048 -0.000000406 0.000000206 32 1 -0.000000959 0.000000484 -0.000000451 33 1 -0.000000211 0.000000371 -0.000000446 34 1 -0.000000389 -0.000000039 0.000000101 35 1 -0.000001045 -0.000000193 0.000000383 36 1 -0.000000179 0.000000043 -0.000000029 37 1 0.000000786 -0.000000131 0.000000035 38 1 0.000001003 -0.000000196 0.000000086 39 1 0.000001225 -0.000000307 0.000000198 40 1 0.000000536 -0.000000300 0.000000270 41 1 0.000000302 -0.000000177 0.000000162 42 1 -0.000000408 0.000000315 -0.000000345 43 1 -0.000000141 0.000000350 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001225 RMS 0.000000434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000029 Search for a local minimum. Step number 191 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 6.10D-10 DEPred=-1.51D-11 R=-4.03D+01 Trust test=-4.03D+01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.34746178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00281 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40450 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10561 D52 -0.03631 0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10156 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06308 0.00000 0.00000 0.00004 0.00004 -3.06303 D80 0.07791 0.00000 0.00000 0.00004 0.00004 0.07795 D81 0.09100 0.00000 0.00000 0.00004 0.00004 0.09105 D82 -3.05119 0.00000 0.00000 0.00004 0.00004 -3.05115 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.199336D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184791 5.343186 7.723523 2 9 0 -0.332770 7.422852 1.451158 3 9 0 2.956463 10.172030 4.812077 4 8 0 2.719884 5.928275 5.038332 5 1 0 1.770017 5.751502 5.008539 6 7 0 5.165562 6.084193 1.616191 7 7 0 4.921305 8.146236 2.518981 8 7 0 4.750160 7.190519 3.460051 9 7 0 1.883254 7.714276 8.752760 10 7 0 -0.100698 9.169684 15.948715 11 6 0 5.167461 7.431745 1.436026 12 6 0 4.895165 5.971170 2.902126 13 6 0 4.418458 7.541075 4.817354 14 6 0 2.919764 7.320820 5.137692 15 6 0 2.017160 8.107179 4.122113 16 6 0 1.204390 7.406624 3.225042 17 6 0 0.443668 8.112387 2.303400 18 6 0 0.410600 9.510709 2.296932 19 6 0 1.250638 10.169618 3.163455 20 6 0 2.056187 9.500039 4.038299 21 6 0 2.568442 7.838158 6.474820 22 6 0 2.205169 7.114602 7.599463 23 6 0 1.744217 5.491290 9.353240 24 6 0 1.633761 6.831453 9.734282 25 6 0 1.264324 7.310651 11.076050 26 6 0 1.086628 6.428560 12.150758 27 6 0 0.735376 6.902413 13.404892 28 6 0 0.556611 8.278246 13.604550 29 6 0 0.734861 9.169361 12.537018 30 6 0 1.085655 8.685211 11.287140 31 6 0 0.194131 8.770667 14.897388 32 1 0 5.361699 7.901444 0.481399 33 1 0 4.795001 5.055291 3.466189 34 1 0 1.195815 6.324231 3.179031 35 1 0 -0.316368 10.018569 1.665159 36 1 0 2.580950 8.914992 6.606243 37 1 0 1.577271 4.609406 9.956269 38 1 0 1.227808 5.360884 12.019512 39 1 0 0.600449 6.214925 14.232799 40 1 0 0.596726 10.233718 12.693942 41 1 0 1.225566 9.366184 10.455132 42 1 0 4.677848 8.588580 4.957670 43 1 0 5.001604 6.923040 5.505286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071470 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776670 4.457587 4.581192 0.966635 0.000000 6 N 6.836197 5.661351 5.639523 4.209121 4.811282 7 N 6.514051 5.410068 3.636308 4.014067 4.675817 8 N 5.307631 5.470448 3.732925 2.864655 3.653743 9 N 2.602368 7.636038 4.766688 4.205559 4.229006 10 N 9.355176 14.604261 11.592050 11.725991 11.613397 11 C 7.265743 5.500259 4.878052 4.607348 5.208521 12 C 5.566540 5.616404 5.005367 3.049108 3.775153 13 C 4.273851 5.824038 3.009881 2.352681 3.202087 14 C 3.337325 4.917308 2.869978 1.410321 1.949707 15 C 4.542897 3.622771 2.371065 2.465948 2.529040 16 C 5.045324 2.347293 3.638119 2.787519 2.498045 17 C 6.330697 1.343365 4.104842 4.175088 3.827631 18 C 7.068514 2.372146 3.639330 5.067731 4.830369 19 C 6.705319 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672376 22 C 1.775872 6.658664 4.204976 2.869093 2.959778 23 C 1.694703 8.395696 6.633327 4.445370 4.352563 24 C 2.561587 8.533882 6.094022 4.903810 4.849485 25 C 3.994698 9.757143 7.091416 6.362677 6.285010 26 C 4.688753 10.839038 8.447845 7.314671 7.206713 27 C 6.067120 12.012641 9.458335 8.653702 8.537788 28 C 6.771412 12.215876 9.308774 9.142330 9.041470 29 C 6.317567 11.273261 8.100344 8.406858 8.332545 30 C 5.007654 10.017586 6.901956 7.022750 6.963895 31 C 8.196017 13.523880 10.550251 10.566911 10.458877 32 H 8.311786 5.796245 5.449357 5.624785 6.165827 33 H 5.002097 5.996643 5.601130 2.745878 3.466134 34 H 4.753202 2.555208 4.535667 2.436507 2.001207 35 H 8.051011 2.604575 4.542915 6.109635 5.808534 36 H 3.763383 6.106648 2.222653 3.376111 3.635648 37 H 2.427481 9.159729 7.701147 5.218341 5.081492 38 H 4.401324 10.880129 8.836430 7.161362 7.042749 39 H 6.755793 12.872464 10.486156 9.439936 9.309652 40 H 7.151525 11.626053 8.227755 9.036205 8.973978 41 H 4.956442 9.342189 5.957303 6.587407 6.559552 42 H 4.939419 6.225820 2.343432 3.304142 4.062891 43 H 3.918028 6.718728 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948118 6.042039 0.000000 10 N 15.578029 14.374481 13.543066 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536797 12 C 1.318908 2.208709 1.348748 6.807345 14.331874 13 C 3.595569 2.429320 1.440551 4.684515 12.123627 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957681 4.649215 12.061623 16 C 4.475277 3.854998 3.560114 5.577739 12.911371 17 C 5.184795 4.482951 4.553411 6.620057 13.697038 18 C 5.900346 4.717791 5.056472 6.861021 13.665610 19 C 5.866119 4.240662 4.605394 6.137527 12.895303 20 C 5.215633 3.514259 3.595239 5.044304 12.108645 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852602 4.859781 1.339154 8.902269 23 C 8.480511 7.990602 6.830282 2.306854 7.773968 24 C 8.884561 8.037237 7.014759 1.343506 6.862568 25 C 10.305958 9.343186 8.376689 2.437962 5.390933 26 C 11.301920 10.508391 9.462052 3.719417 4.831975 27 C 12.620203 11.729116 10.728530 4.859946 3.508642 28 C 13.029852 11.914605 11.030859 5.061413 2.592649 29 C 12.182522 10.905694 10.120759 4.213869 3.512525 30 C 10.813797 9.585579 8.770748 2.828774 4.834503 31 C 14.433380 13.265031 12.412370 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595173 14.025319 34 H 4.273052 4.199362 3.669167 5.785435 13.146953 35 H 6.747835 5.627421 6.073649 7.770599 14.310384 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198246 8.888474 7.676601 3.343991 7.714994 38 H 11.147115 10.566939 9.434983 4.079183 5.631210 39 H 13.417755 12.633815 11.585507 5.824471 3.488062 40 H 12.681064 11.251195 10.572455 4.851356 3.494584 41 H 10.218704 8.839075 8.129418 2.461590 5.654824 42 H 4.204201 2.490410 2.050041 4.793419 11.998968 43 H 3.981910 3.228107 2.077921 4.571241 11.838332 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569859 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850755 4.975852 4.737649 3.845886 2.404916 18 C 5.262222 5.745078 5.127857 4.377378 2.807529 19 C 5.081482 5.565774 4.436181 3.846979 2.400049 20 C 4.552987 4.669433 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431361 22 C 6.845707 5.532494 3.580594 2.571670 3.621121 23 C 8.841167 7.195529 5.650438 4.743410 5.855089 24 C 9.039272 7.619397 5.695111 4.798117 5.768095 25 C 10.400922 9.043796 7.012341 6.164793 7.039776 26 C 11.509346 10.012560 8.131272 7.303397 8.254864 27 C 12.774088 11.334865 9.365831 8.561145 9.447985 28 C 13.040301 11.776567 9.626634 8.842445 9.595784 29 C 12.078877 10.971222 8.707090 7.933532 8.578062 30 C 10.736702 9.601399 7.367140 6.560582 7.248409 31 C 14.413014 13.184203 10.998359 10.236347 10.948525 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178595 34 H 4.476452 3.726461 3.814477 2.793124 2.177823 35 H 6.067664 6.713539 6.204264 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672326 37 H 9.666933 7.913517 6.563190 5.689704 6.816545 38 H 11.481268 9.846253 8.173406 7.352789 8.398460 39 H 13.641687 12.119742 10.246290 9.451094 10.383336 40 H 12.469295 11.511974 9.159508 8.424867 8.945169 41 H 10.031194 9.057592 6.731279 5.943819 6.505294 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990838 4.258808 2.993474 22 C 4.496932 5.669810 6.089224 5.470139 4.288868 23 C 6.443193 7.632944 8.229566 7.774562 6.664533 24 C 6.548694 7.633815 7.999295 7.380102 6.304286 25 C 7.851823 8.847352 9.090765 8.413265 7.412853 26 C 8.979915 10.010951 10.346717 9.736222 8.728460 27 C 10.203115 11.171046 11.414704 10.762302 9.809448 28 C 10.436164 11.302931 11.375522 10.633692 9.759849 29 C 9.488973 10.292178 10.250904 9.440881 8.607176 30 C 8.163719 9.024847 9.053231 8.259839 7.358775 31 C 11.795122 12.613649 12.624026 11.864167 11.041695 32 H 5.005561 5.248924 5.513553 5.407296 5.112089 33 H 4.298768 5.443529 6.359315 6.229807 5.252067 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898283 2.685516 37 H 7.298828 8.492487 9.167842 8.784359 7.692205 38 H 9.029303 10.128597 10.602709 10.077410 9.028764 39 H 11.088535 12.080377 12.383988 11.772541 10.809207 40 H 9.900595 10.605981 10.423781 9.553109 8.808431 41 H 7.490963 8.284571 8.200079 7.335849 6.471753 42 H 4.057577 5.019979 5.112657 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736673 3.022748 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220265 4.269945 2.798287 29 C 6.471813 5.546467 4.968244 3.758878 2.422719 30 C 5.106328 4.161621 3.791412 2.479558 1.402105 31 C 8.800374 7.748970 6.625304 5.700065 4.228426 32 H 6.612668 7.826214 9.879503 10.032858 11.374714 33 H 4.664094 5.294520 6.644904 7.241353 8.686904 34 H 3.877925 4.602575 6.254230 6.589415 7.958682 35 H 6.017405 7.071573 9.156903 8.892214 9.919490 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219148 4.854647 2.718950 2.747662 2.166344 39 H 8.166646 6.883727 5.063788 4.656661 3.406818 40 H 6.950097 6.186250 5.913345 4.627141 3.406991 41 H 4.470018 3.766177 4.061770 2.666666 2.147617 42 H 2.704528 3.907150 6.125392 5.930429 7.121784 43 H 2.774475 3.498902 5.240918 5.406955 6.719442 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514773 13.762906 13.980269 12.975099 11.647441 33 H 9.542517 10.893587 11.451539 10.755941 9.386312 34 H 8.972998 10.252538 10.626297 9.791791 8.445579 35 H 11.171587 12.191716 12.097102 10.955527 9.814583 36 H 6.257554 7.326544 7.312981 6.216658 4.919299 37 H 2.892375 4.226071 5.273717 5.306893 4.315680 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324846 9.473215 9.583810 8.563350 7.278419 43 H 7.728767 8.978023 9.337698 8.526213 7.202065 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870289 4.163016 0.000000 34 H 12.012840 5.207629 3.827114 0.000000 35 H 13.300743 6.174460 7.348737 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833237 37 H 6.606348 10.720660 7.257668 7.001220 10.079058 38 H 4.580096 12.516850 9.272410 8.892872 11.458235 39 H 2.671814 14.649738 11.612877 11.070329 13.162592 40 H 2.675402 13.315054 11.383894 10.304200 11.068608 41 H 4.599145 10.896256 8.953770 7.886445 8.948005 42 H 10.905726 4.580045 3.836975 4.518339 6.150423 43 H 10.711540 5.130924 2.772921 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615600 2.223469 0.000000 39 H 8.329291 4.671251 2.453896 0.000000 40 H 6.537297 6.331604 4.959601 4.303347 0.000000 41 H 4.105434 4.795779 4.299968 4.959029 2.482000 42 H 2.687251 7.101647 8.496494 10.406124 8.900108 43 H 3.322581 6.073730 7.688758 9.800054 9.057610 41 42 43 41 H 0.000000 42 H 6.537966 0.000000 43 H 6.687929 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156150 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350126210 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000037 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2542. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2542. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2462 2236. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000325 -0.000000022 -0.000000009 2 9 -0.000000790 -0.000000204 0.000000340 3 9 -0.000000541 0.000000161 -0.000000020 4 8 -0.000000077 0.000000103 -0.000000115 5 1 -0.000000092 -0.000000035 0.000000027 6 7 -0.000000687 0.000000441 -0.000000503 7 7 -0.000000604 0.000000368 -0.000000368 8 7 -0.000000566 0.000000343 -0.000000410 9 7 0.000000210 -0.000000061 0.000000052 10 7 0.000001132 -0.000000427 0.000000342 11 6 -0.000000774 0.000000447 -0.000000445 12 6 -0.000000244 0.000000403 -0.000000394 13 6 -0.000000352 0.000000288 -0.000000322 14 6 -0.000000214 0.000000240 -0.000000185 15 6 -0.000000433 -0.000000081 0.000000084 16 6 -0.000000478 -0.000000033 0.000000157 17 6 -0.000000697 -0.000000084 0.000000262 18 6 -0.000000868 -0.000000061 0.000000310 19 6 -0.000000855 -0.000000028 0.000000157 20 6 -0.000000715 0.000000018 -0.000000020 21 6 -0.000000092 0.000000058 -0.000000084 22 6 0.000000187 -0.000000054 0.000000059 23 6 0.000000623 -0.000000087 -0.000000024 24 6 0.000000529 -0.000000120 0.000000070 25 6 0.000000617 -0.000000173 0.000000122 26 6 0.000000901 -0.000000235 0.000000105 27 6 0.000001005 -0.000000344 0.000000192 28 6 0.000000895 -0.000000324 0.000000240 29 6 0.000000668 -0.000000210 0.000000190 30 6 0.000000518 -0.000000215 0.000000144 31 6 0.000000998 -0.000000335 0.000000398 32 1 -0.000000973 0.000000475 -0.000000457 33 1 -0.000000212 0.000000357 -0.000000415 34 1 -0.000000408 -0.000000043 0.000000128 35 1 -0.000001037 -0.000000192 0.000000414 36 1 -0.000000202 0.000000054 -0.000000041 37 1 0.000000773 -0.000000102 0.000000014 38 1 0.000000975 -0.000000191 0.000000100 39 1 0.000001203 -0.000000318 0.000000208 40 1 0.000000542 -0.000000263 0.000000283 41 1 0.000000321 -0.000000171 0.000000184 42 1 -0.000000389 0.000000313 -0.000000349 43 1 -0.000000120 0.000000343 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001203 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000023 Search for a local minimum. Step number 192 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -5.00D-12 DEPred=-6.20D-12 R= 8.07D-01 Trust test= 8.07D-01 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.03658187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 -0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10561 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10156 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06303 -0.00000 0.00000 -0.00004 -0.00004 -3.06308 D80 0.07795 -0.00000 0.00000 -0.00004 -0.00004 0.07791 D81 0.09105 -0.00000 0.00000 -0.00004 -0.00004 0.09100 D82 -3.05115 -0.00000 0.00000 -0.00004 -0.00004 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.021665D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184804 5.343186 7.723525 2 9 0 -0.332777 7.422832 1.451170 3 9 0 2.956452 10.172031 4.812074 4 8 0 2.719898 5.928275 5.038334 5 1 0 1.770032 5.751496 5.008543 6 7 0 5.165566 6.084203 1.616187 7 7 0 4.921300 8.146245 2.518975 8 7 0 4.750163 7.190529 3.460047 9 7 0 1.883259 7.714276 8.752760 10 7 0 -0.100705 9.169688 15.948711 11 6 0 5.167456 7.431754 1.436021 12 6 0 4.895175 5.971180 2.902124 13 6 0 4.418462 7.541085 4.817351 14 6 0 2.919770 7.320821 5.137692 15 6 0 2.017158 8.107174 4.122116 16 6 0 1.204389 7.406614 3.225048 17 6 0 0.443660 8.112371 2.303408 18 6 0 0.410583 9.510693 2.296939 19 6 0 1.250621 10.169608 3.163459 20 6 0 2.056176 9.500035 4.038301 21 6 0 2.568447 7.838159 6.474820 22 6 0 2.205178 7.114602 7.599464 23 6 0 1.744227 5.491289 9.353241 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086579 6.428556 12.150746 27 6 0 0.735325 6.902410 13.404879 28 6 0 0.556608 8.278248 13.604547 29 6 0 0.734906 9.169367 12.537027 30 6 0 1.085702 8.685215 11.287150 31 6 0 0.194126 8.770670 14.897385 32 1 0 5.361687 7.901453 0.481392 33 1 0 4.795019 5.055301 3.466189 34 1 0 1.195821 6.324221 3.179038 35 1 0 -0.316392 10.018549 1.665170 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577286 4.609405 9.956270 38 1 0 1.227718 5.360876 12.019492 39 1 0 0.600360 6.214919 14.232777 40 1 0 0.596809 10.233727 12.693958 41 1 0 1.225650 9.366191 10.455150 42 1 0 4.677846 8.588592 4.957664 43 1 0 5.001613 6.923054 5.505282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776667 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811280 7 N 6.514053 5.410070 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864654 3.653742 9 N 2.602368 7.636032 4.766688 4.205559 4.229005 10 N 9.355178 14.604248 11.592048 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566543 5.616408 5.005368 3.049108 3.775153 13 C 4.273855 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045319 2.347293 3.638119 2.787519 2.498044 17 C 6.330690 1.343365 4.104842 4.175087 3.827630 18 C 7.068508 2.372146 3.639330 5.067731 4.830368 19 C 6.705315 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658659 4.204976 2.869093 2.959777 23 C 1.694703 8.395686 6.633327 4.445370 4.352560 24 C 2.561587 8.533873 6.094022 4.903810 4.849484 25 C 3.994698 9.757132 7.091415 6.362677 6.285008 26 C 4.688753 10.839008 8.447848 7.314671 7.206704 27 C 6.067121 12.012612 9.458336 8.653702 8.537780 28 C 6.771413 12.215864 9.308773 9.142331 9.041469 29 C 6.317567 11.273268 8.100339 8.406858 8.332550 30 C 5.007655 10.017595 6.901951 7.022750 6.963901 31 C 8.196018 13.523868 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165824 33 H 5.002101 5.996648 5.601130 2.745879 3.466135 34 H 4.753197 2.555207 4.535667 2.436507 2.001205 35 H 8.051004 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159718 7.701146 5.218341 5.081489 38 H 4.401324 10.880085 8.836436 7.161362 7.042733 39 H 6.755793 12.872423 10.486160 9.439936 9.309640 40 H 7.151526 11.626073 8.227747 9.036206 8.973988 41 H 4.956443 9.342216 5.957295 6.587408 6.559566 42 H 4.939423 6.225821 2.343432 3.304142 4.062891 43 H 3.918035 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948120 6.042041 0.000000 10 N 15.578031 14.374483 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123630 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061618 16 C 4.475279 3.854999 3.560116 5.577735 12.911363 17 C 5.184798 4.482953 4.553413 6.620051 13.697027 18 C 5.900349 4.717794 5.056474 6.861014 13.665598 19 C 5.866122 4.240665 4.605396 6.137522 12.895293 20 C 5.215635 3.514260 3.595241 5.044301 12.108639 21 C 5.781670 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884564 8.037240 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390933 26 C 11.301930 10.508403 9.462065 3.719419 4.831976 27 C 12.620212 11.729127 10.728542 4.859947 3.508643 28 C 13.029854 11.914607 11.030862 5.061413 2.592649 29 C 12.182517 10.905688 10.120753 4.213867 3.512525 30 C 10.813791 9.585572 8.770741 2.828772 4.834504 31 C 14.433382 13.265033 12.412373 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025322 34 H 4.273053 4.199363 3.669169 5.785431 13.146947 35 H 6.747839 5.627425 6.073652 7.770591 14.310368 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198248 8.888477 7.676605 3.343991 7.714997 38 H 11.147134 10.566960 9.435006 4.079186 5.631210 39 H 13.417769 12.633831 11.585525 5.824473 3.488062 40 H 12.681053 11.251182 10.572442 4.851354 3.494584 41 H 10.218691 8.839059 8.129401 2.461586 5.654825 42 H 4.204201 2.490411 2.050041 4.793423 11.998972 43 H 3.981911 3.228107 2.077921 4.571245 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332063 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563214 1.569858 0.000000 16 C 4.348235 3.973242 3.589398 2.570623 1.398610 17 C 4.850757 4.975856 4.737650 3.845886 2.404916 18 C 5.262225 5.745082 5.127858 4.377378 2.807529 19 C 5.081485 5.565777 4.436182 3.846979 2.400049 20 C 4.552989 4.669436 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841170 7.195532 5.650442 4.743410 5.855085 24 C 9.039275 7.619400 5.695115 4.798117 5.768091 25 C 10.400925 9.043799 7.012345 6.164793 7.039772 26 C 11.509357 10.012572 8.131288 7.303399 8.254855 27 C 12.774097 11.334876 9.365845 8.561147 9.447976 28 C 13.040303 11.776570 9.626637 8.842445 9.595779 29 C 12.078871 10.971217 8.707082 7.933530 8.578062 30 C 10.736695 9.601393 7.367131 6.560579 7.248411 31 C 14.413016 13.184206 10.998363 10.236346 10.948520 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178598 34 H 4.476452 3.726465 3.814478 2.793124 2.177823 35 H 6.067668 6.713544 6.204266 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666935 7.913520 6.563194 5.689704 6.816541 38 H 11.481286 9.846274 8.173432 7.352794 8.398447 39 H 13.641702 12.119759 10.246310 9.451097 10.383324 40 H 12.469284 11.511963 9.159493 8.424864 8.945173 41 H 10.031180 9.057578 6.731259 5.943815 6.505301 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745117 2.395919 1.364770 0.000000 21 C 3.550762 4.689413 4.990836 4.258807 2.993473 22 C 4.496928 5.669806 6.089219 5.470135 4.288866 23 C 6.443186 7.632935 8.229557 7.774556 6.664529 24 C 6.548688 7.633807 7.999286 7.380095 6.304282 25 C 7.851816 8.847343 9.090755 8.413257 7.412849 26 C 8.979898 10.010926 10.346692 9.736206 8.728451 27 C 10.203098 11.171022 11.414680 10.762286 9.809439 28 C 10.436157 11.302921 11.375511 10.633683 9.759843 29 C 9.488976 10.292183 10.250906 9.440880 8.607174 30 C 8.163725 9.024854 9.053236 8.259841 7.358775 31 C 11.795115 12.613639 12.624014 11.864157 11.041690 32 H 5.005561 5.248925 5.513556 5.407299 5.112090 33 H 4.298772 5.443534 6.359319 6.229811 5.252069 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298821 8.492478 9.167833 8.784352 7.692201 38 H 9.029277 10.128562 10.602675 10.077388 9.028754 39 H 11.088512 12.080345 12.383956 11.772519 10.809197 40 H 9.900606 10.605996 10.423793 9.553115 8.808432 41 H 7.490980 8.284593 8.200099 7.335861 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169838 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644908 7.241356 8.686908 34 H 3.877924 4.602572 6.254224 6.589409 7.958676 35 H 6.017403 7.071567 9.156892 8.892203 9.919477 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219153 4.854650 2.718948 2.747663 2.166344 39 H 8.166650 6.883728 5.063787 4.656661 3.406818 40 H 6.950092 6.186248 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704529 3.907152 6.125398 5.930434 7.121789 43 H 2.774476 3.498905 5.240926 5.406962 6.719449 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514783 13.762915 13.980270 12.975093 11.647435 33 H 9.542530 10.893599 11.451543 10.755936 9.386306 34 H 8.972980 10.252521 10.626291 9.791795 8.445585 35 H 11.171557 12.191686 12.097087 10.955529 9.814588 36 H 6.257557 7.326546 7.312980 6.216654 4.919294 37 H 2.892374 4.226071 5.273720 5.306897 4.315684 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324865 9.473232 9.583814 8.563341 7.278408 43 H 7.728790 8.978044 9.337704 8.526203 7.202053 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012833 5.207628 3.827119 0.000000 35 H 13.300727 6.174464 7.348742 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606351 10.720661 7.257671 7.001213 10.079047 38 H 4.580096 12.516867 9.272432 8.892844 11.458193 39 H 2.671814 14.649751 11.612894 11.070306 13.162552 40 H 2.675402 13.315042 11.383883 10.304211 11.068623 41 H 4.599145 10.896243 8.953756 7.886462 8.948029 42 H 10.905730 4.580045 3.836974 4.518339 6.150423 43 H 10.711545 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615606 2.223463 0.000000 39 H 8.329295 4.671249 2.453895 0.000000 40 H 6.537290 6.331609 4.959600 4.303347 0.000000 41 H 4.105424 4.795784 4.299968 4.959029 2.482000 42 H 2.687251 7.101652 8.496525 10.406149 8.900089 43 H 3.322580 6.073737 7.688798 9.800084 9.057589 41 42 43 41 H 0.000000 42 H 6.537941 0.000000 43 H 6.687900 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156147 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350585021 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000037 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1717 221. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000410 0.000000013 -0.000000063 2 9 -0.000000772 -0.000000178 0.000000354 3 9 -0.000000616 0.000000118 -0.000000083 4 8 -0.000000096 0.000000112 -0.000000099 5 1 -0.000000037 0.000000011 0.000000017 6 7 -0.000000509 0.000000438 -0.000000437 7 7 -0.000000790 0.000000398 -0.000000392 8 7 -0.000000349 0.000000374 -0.000000373 9 7 0.000000282 -0.000000075 0.000000067 10 7 0.000001129 -0.000000420 0.000000364 11 6 -0.000000773 0.000000431 -0.000000441 12 6 -0.000000545 0.000000368 -0.000000428 13 6 -0.000000244 0.000000295 -0.000000318 14 6 -0.000000242 -0.000000011 -0.000000075 15 6 -0.000000487 0.000000137 -0.000000007 16 6 -0.000000529 -0.000000048 0.000000131 17 6 -0.000000732 -0.000000132 0.000000275 18 6 -0.000000912 -0.000000140 0.000000263 19 6 -0.000000788 -0.000000016 0.000000219 20 6 -0.000000598 0.000000032 0.000000071 21 6 -0.000000093 0.000000060 0.000000003 22 6 0.000000129 0.000000004 -0.000000114 23 6 0.000000561 -0.000000095 0.000000061 24 6 0.000000472 -0.000000091 0.000000030 25 6 0.000000648 -0.000000185 0.000000133 26 6 0.000000878 -0.000000199 0.000000153 27 6 0.000001029 -0.000000242 0.000000194 28 6 0.000000891 -0.000000296 0.000000241 29 6 0.000000612 -0.000000304 0.000000262 30 6 0.000000507 -0.000000200 0.000000200 31 6 0.000001038 -0.000000390 0.000000253 32 1 -0.000000958 0.000000485 -0.000000460 33 1 -0.000000214 0.000000360 -0.000000439 34 1 -0.000000392 -0.000000034 0.000000102 35 1 -0.000001038 -0.000000174 0.000000386 36 1 -0.000000182 0.000000039 -0.000000036 37 1 0.000000781 -0.000000134 0.000000038 38 1 0.000001001 -0.000000202 0.000000093 39 1 0.000001222 -0.000000303 0.000000197 40 1 0.000000537 -0.000000299 0.000000273 41 1 0.000000306 -0.000000172 0.000000161 42 1 -0.000000402 0.000000318 -0.000000344 43 1 -0.000000139 0.000000350 -0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001222 RMS 0.000000432 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 193 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 0.00D+00 DEPred=-6.02D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-6.70701815D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10561 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06308 0.00000 0.00000 0.00003 0.00003 -3.06305 D80 0.07791 0.00000 0.00000 0.00003 0.00003 0.07794 D81 0.09100 0.00000 0.00000 0.00003 0.00003 0.09104 D82 -3.05119 0.00000 0.00000 0.00003 0.00003 -3.05116 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.390659D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184794 5.343186 7.723524 2 9 0 -0.332772 7.422847 1.451161 3 9 0 2.956460 10.172030 4.812076 4 8 0 2.719888 5.928275 5.038332 5 1 0 1.770021 5.751500 5.008540 6 7 0 5.165563 6.084196 1.616190 7 7 0 4.921304 8.146239 2.518980 8 7 0 4.750160 7.190522 3.460050 9 7 0 1.883255 7.714276 8.752760 10 7 0 -0.100700 9.169685 15.948714 11 6 0 5.167460 7.431748 1.436025 12 6 0 4.895167 5.971173 2.902125 13 6 0 4.418459 7.541077 4.817354 14 6 0 2.919765 7.320820 5.137692 15 6 0 2.017159 8.107178 4.122114 16 6 0 1.204390 7.406621 3.225043 17 6 0 0.443666 8.112383 2.303402 18 6 0 0.410596 9.510705 2.296933 19 6 0 1.250634 10.169616 3.163456 20 6 0 2.056184 9.500038 4.038300 21 6 0 2.568443 7.838158 6.474820 22 6 0 2.205171 7.114602 7.599463 23 6 0 1.744220 5.491290 9.353241 24 6 0 1.633762 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086615 6.428559 12.150755 27 6 0 0.735362 6.902413 13.404889 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734873 9.169363 12.537020 30 6 0 1.085667 8.685212 11.287143 31 6 0 0.194130 8.770668 14.897387 32 1 0 5.361696 7.901447 0.481398 33 1 0 4.795005 5.055294 3.466188 34 1 0 1.195817 6.324228 3.179032 35 1 0 -0.316374 10.018564 1.665161 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577274 4.609406 9.956269 38 1 0 1.227784 5.360882 12.019507 39 1 0 0.600426 6.214924 14.232793 40 1 0 0.596748 10.233721 12.693946 41 1 0 1.225588 9.366186 10.455137 42 1 0 4.677847 8.588583 4.957669 43 1 0 5.001606 6.923043 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071468 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776670 4.457587 4.581192 0.966635 0.000000 6 N 6.836198 5.661351 5.639522 4.209121 4.811281 7 N 6.514051 5.410068 3.636307 4.014067 4.675817 8 N 5.307632 5.470448 3.732925 2.864655 3.653742 9 N 2.602368 7.636037 4.766688 4.205559 4.229006 10 N 9.355177 14.604258 11.592049 11.725992 11.613397 11 C 7.265743 5.500259 4.878052 4.607348 5.208521 12 C 5.566541 5.616404 5.005367 3.049108 3.775153 13 C 4.273852 5.824038 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045323 2.347293 3.638119 2.787519 2.498044 17 C 6.330695 1.343365 4.104842 4.175088 3.827631 18 C 7.068513 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658663 4.204976 2.869093 2.959778 23 C 1.694703 8.395693 6.633327 4.445370 4.352562 24 C 2.561587 8.533880 6.094021 4.903810 4.849485 25 C 3.994698 9.757140 7.091415 6.362677 6.285010 26 C 4.688753 10.839030 8.447846 7.314671 7.206711 27 C 6.067120 12.012634 9.458335 8.653702 8.537786 28 C 6.771412 12.215873 9.308774 9.142330 9.041470 29 C 6.317567 11.273263 8.100343 8.406858 8.332547 30 C 5.007654 10.017588 6.901955 7.022750 6.963897 31 C 8.196017 13.523877 10.550250 10.566911 10.458877 32 H 8.311786 5.796245 5.449356 5.624785 6.165826 33 H 5.002098 5.996644 5.601130 2.745878 3.466133 34 H 4.753201 2.555207 4.535667 2.436507 2.001206 35 H 8.051010 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159726 7.701147 5.218341 5.081491 38 H 4.401324 10.880118 8.836431 7.161362 7.042745 39 H 6.755793 12.872453 10.486157 9.439936 9.309649 40 H 7.151526 11.626059 8.227753 9.036205 8.973981 41 H 4.956442 9.342196 5.957301 6.587407 6.559556 42 H 4.939420 6.225820 2.343432 3.304141 4.062891 43 H 3.918030 6.718728 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948118 6.042040 0.000000 10 N 15.578030 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536797 12 C 1.318908 2.208709 1.348748 6.807346 14.331875 13 C 3.595569 2.429320 1.440551 4.684515 12.123627 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649214 12.061622 16 C 4.475278 3.854998 3.560115 5.577738 12.911369 17 C 5.184796 4.482952 4.553411 6.620055 13.697035 18 C 5.900346 4.717792 5.056472 6.861019 13.665607 19 C 5.866119 4.240663 4.605394 6.137526 12.895301 20 C 5.215633 3.514259 3.595239 5.044303 12.108643 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990603 6.830283 2.306854 7.773969 24 C 8.884562 8.037237 7.014760 1.343506 6.862568 25 C 10.305959 9.343187 8.376689 2.437962 5.390933 26 C 11.301923 10.508394 9.462055 3.719418 4.831975 27 C 12.620205 11.729118 10.728533 4.859946 3.508642 28 C 13.029853 11.914605 11.030860 5.061413 2.592649 29 C 12.182521 10.905692 10.120758 4.213868 3.512525 30 C 10.813795 9.585577 8.770746 2.828773 4.834504 31 C 14.433381 13.265031 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273052 4.199362 3.669168 5.785434 13.146952 35 H 6.747835 5.627422 6.073650 7.770597 14.310380 36 H 6.292397 4.772207 4.192588 2.556567 9.723059 37 H 9.198247 8.888475 7.676602 3.343991 7.714995 38 H 11.147120 10.566944 9.434989 4.079184 5.631210 39 H 13.417759 12.633819 11.585512 5.824471 3.488062 40 H 12.681061 11.251191 10.572451 4.851355 3.494584 41 H 10.218701 8.839071 8.129413 2.461589 5.654824 42 H 4.204201 2.490410 2.050041 4.793420 11.998969 43 H 3.981910 3.228107 2.077921 4.571242 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850755 4.975853 4.737649 3.845886 2.404916 18 C 5.262222 5.745078 5.127857 4.377378 2.807529 19 C 5.081482 5.565774 4.436181 3.846979 2.400049 20 C 4.552987 4.669434 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580594 2.571670 3.621120 23 C 8.841168 7.195530 5.650439 4.743410 5.855088 24 C 9.039273 7.619398 5.695112 4.798117 5.768094 25 C 10.400923 9.043797 7.012342 6.164793 7.039775 26 C 11.509349 10.012563 8.131276 7.303397 8.254862 27 C 12.774090 11.334868 9.365834 8.561146 9.447982 28 C 13.040302 11.776568 9.626635 8.842445 9.595783 29 C 12.078875 10.971220 8.707088 7.933531 8.578062 30 C 10.736700 9.601397 7.367138 6.560581 7.248410 31 C 14.413015 13.184204 10.998360 10.236346 10.948524 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178595 34 H 4.476452 3.726462 3.814478 2.793124 2.177823 35 H 6.067665 6.713540 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672326 37 H 9.666934 7.913518 6.563191 5.689704 6.816544 38 H 11.481273 9.846258 8.173412 7.352790 8.398456 39 H 13.641691 12.119747 10.246295 9.451095 10.383333 40 H 12.469292 11.511971 9.159504 8.424866 8.945170 41 H 10.031190 9.057589 6.731274 5.943818 6.505295 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496931 5.669809 6.089222 5.470138 4.288868 23 C 6.443191 7.632942 8.229564 7.774561 6.664532 24 C 6.548693 7.633813 7.999293 7.380100 6.304285 25 C 7.851821 8.847350 9.090763 8.413263 7.412852 26 C 8.979911 10.010944 10.346710 9.736218 8.728458 27 C 10.203111 11.171040 11.414698 10.762298 9.809445 28 C 10.436162 11.302929 11.375519 10.633690 9.759847 29 C 9.488974 10.292180 10.250905 9.440880 8.607175 30 C 8.163721 9.024849 9.053233 8.259840 7.358775 31 C 11.795120 12.613647 12.624023 11.864164 11.041694 32 H 5.005561 5.248924 5.513554 5.407297 5.112089 33 H 4.298769 5.443530 6.359315 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898283 2.685516 37 H 7.298826 8.492485 9.167840 8.784357 7.692204 38 H 9.029296 10.128588 10.602701 10.077404 9.028761 39 H 11.088529 12.080369 12.383980 11.772535 10.809205 40 H 9.900598 10.605985 10.423784 9.553110 8.808431 41 H 7.490968 8.284577 8.200084 7.335853 6.471754 42 H 4.057577 5.019979 5.112657 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220265 4.269945 2.798287 29 C 6.471813 5.546467 4.968245 3.758878 2.422719 30 C 5.106327 4.161621 3.791413 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228426 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664095 5.294521 6.644906 7.241354 8.686906 34 H 3.877925 4.602575 6.254229 6.589414 7.958681 35 H 6.017405 7.071572 9.156900 8.892211 9.919487 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219149 4.854648 2.718950 2.747662 2.166344 39 H 8.166647 6.883727 5.063788 4.656661 3.406818 40 H 6.950096 6.186250 5.913346 4.627141 3.406991 41 H 4.470017 3.766177 4.061770 2.666666 2.147617 42 H 2.704528 3.907150 6.125394 5.930430 7.121785 43 H 2.774476 3.498903 5.240920 5.406957 6.719444 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514775 13.762909 13.980269 12.975097 11.647439 33 H 9.542521 10.893591 11.451540 10.755940 9.386311 34 H 8.972993 10.252534 10.626296 9.791792 8.445581 35 H 11.171579 12.191708 12.097098 10.955528 9.814585 36 H 6.257555 7.326544 7.312980 6.216657 4.919298 37 H 2.892375 4.226071 5.273718 5.306894 4.315681 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324850 9.473219 9.583811 8.563348 7.278416 43 H 7.728773 8.978029 9.337700 8.526210 7.202062 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012838 5.207629 3.827115 0.000000 35 H 13.300739 6.174460 7.348738 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833237 37 H 6.606348 10.720661 7.257669 7.001219 10.079056 38 H 4.580096 12.516855 9.272417 8.892865 11.458224 39 H 2.671814 14.649742 11.612882 11.070324 13.162582 40 H 2.675402 13.315051 11.383892 10.304203 11.068613 41 H 4.599145 10.896253 8.953766 7.886450 8.948012 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711542 5.130924 2.772921 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615601 2.223468 0.000000 39 H 8.329292 4.671250 2.453896 0.000000 40 H 6.537296 6.331605 4.959600 4.303347 0.000000 41 H 4.105431 4.795781 4.299968 4.959029 2.482000 42 H 2.687250 7.101648 8.496502 10.406130 8.900103 43 H 3.322580 6.073732 7.688769 9.800062 9.057605 41 42 43 41 H 0.000000 42 H 6.537959 0.000000 43 H 6.687921 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350380589 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000027 0.000016 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2854 1377. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2310 1614. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000341 -0.000000030 -0.000000037 2 9 -0.000000769 -0.000000180 0.000000365 3 9 -0.000000569 0.000000140 -0.000000050 4 8 -0.000000073 0.000000088 -0.000000124 5 1 -0.000000096 -0.000000026 0.000000027 6 7 -0.000000670 0.000000437 -0.000000480 7 7 -0.000000624 0.000000391 -0.000000388 8 7 -0.000000539 0.000000341 -0.000000393 9 7 0.000000226 -0.000000050 0.000000028 10 7 0.000001131 -0.000000424 0.000000352 11 6 -0.000000775 0.000000442 -0.000000435 12 6 -0.000000275 0.000000387 -0.000000426 13 6 -0.000000344 0.000000295 -0.000000332 14 6 -0.000000215 0.000000209 -0.000000149 15 6 -0.000000430 -0.000000044 0.000000066 16 6 -0.000000504 -0.000000039 0.000000136 17 6 -0.000000722 -0.000000077 0.000000242 18 6 -0.000000855 -0.000000069 0.000000317 19 6 -0.000000874 -0.000000090 0.000000143 20 6 -0.000000675 0.000000070 0.000000025 21 6 -0.000000089 0.000000052 -0.000000091 22 6 0.000000176 -0.000000026 0.000000053 23 6 0.000000609 -0.000000093 0.000000003 24 6 0.000000514 -0.000000132 0.000000089 25 6 0.000000622 -0.000000175 0.000000123 26 6 0.000000898 -0.000000230 0.000000112 27 6 0.000001009 -0.000000331 0.000000189 28 6 0.000000893 -0.000000311 0.000000243 29 6 0.000000660 -0.000000224 0.000000202 30 6 0.000000514 -0.000000209 0.000000156 31 6 0.000001005 -0.000000345 0.000000371 32 1 -0.000000972 0.000000474 -0.000000453 33 1 -0.000000212 0.000000361 -0.000000419 34 1 -0.000000402 -0.000000048 0.000000128 35 1 -0.000001024 -0.000000195 0.000000423 36 1 -0.000000202 0.000000068 -0.000000037 37 1 0.000000772 -0.000000116 0.000000024 38 1 0.000000981 -0.000000199 0.000000096 39 1 0.000001206 -0.000000319 0.000000209 40 1 0.000000541 -0.000000268 0.000000281 41 1 0.000000319 -0.000000168 0.000000175 42 1 -0.000000388 0.000000323 -0.000000346 43 1 -0.000000120 0.000000339 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001206 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000017 Search for a local minimum. Step number 194 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 4.09D-12 DEPred=-3.39D-12 R=-1.21D+00 Trust test=-1.21D+00 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-5.30414328D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 -0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10561 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00003 -0.00003 -3.06307 D80 0.07794 -0.00000 0.00000 -0.00003 -0.00003 0.07791 D81 0.09104 -0.00000 0.00000 -0.00003 -0.00003 0.09101 D82 -3.05116 -0.00000 0.00000 -0.00003 -0.00003 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.846814D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184803 5.343186 7.723525 2 9 0 -0.332776 7.422833 1.451169 3 9 0 2.956453 10.172031 4.812074 4 8 0 2.719898 5.928275 5.038334 5 1 0 1.770031 5.751497 5.008543 6 7 0 5.165566 6.084202 1.616188 7 7 0 4.921300 8.146245 2.518976 8 7 0 4.750162 7.190529 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100704 9.169688 15.948711 11 6 0 5.167456 7.431754 1.436021 12 6 0 4.895174 5.971179 2.902124 13 6 0 4.418462 7.541085 4.817351 14 6 0 2.919769 7.320821 5.137692 15 6 0 2.017158 8.107174 4.122115 16 6 0 1.204389 7.406614 3.225047 17 6 0 0.443661 8.112372 2.303407 18 6 0 0.410584 9.510694 2.296938 19 6 0 1.250622 10.169609 3.163459 20 6 0 2.056177 9.500035 4.038300 21 6 0 2.568447 7.838159 6.474820 22 6 0 2.205177 7.114602 7.599464 23 6 0 1.744226 5.491289 9.353241 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086582 6.428556 12.150746 27 6 0 0.735328 6.902411 13.404880 28 6 0 0.556608 8.278248 13.604547 29 6 0 0.734904 9.169366 12.537026 30 6 0 1.085699 8.685215 11.287149 31 6 0 0.194127 8.770670 14.897385 32 1 0 5.361688 7.901452 0.481393 33 1 0 4.795018 5.055301 3.466189 34 1 0 1.195821 6.324221 3.179037 35 1 0 -0.316390 10.018550 1.665169 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577285 4.609405 9.956270 38 1 0 1.227723 5.360876 12.019493 39 1 0 0.600365 6.214920 14.232778 40 1 0 0.596804 10.233727 12.693958 41 1 0 1.225645 9.366191 10.455149 42 1 0 4.677846 8.588591 4.957665 43 1 0 5.001612 6.923054 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776667 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811280 7 N 6.514053 5.410070 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864654 3.653742 9 N 2.602368 7.636032 4.766688 4.205559 4.229006 10 N 9.355177 14.604249 11.592048 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566543 5.616408 5.005368 3.049108 3.775153 13 C 4.273855 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330691 1.343365 4.104842 4.175087 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830368 19 C 6.705315 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891753 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395686 6.633327 4.445370 4.352560 24 C 2.561587 8.533873 6.094022 4.903810 4.849484 25 C 3.994698 9.757133 7.091415 6.362677 6.285008 26 C 4.688753 10.839010 8.447847 7.314671 7.206704 27 C 6.067121 12.012614 9.458336 8.653702 8.537780 28 C 6.771413 12.215865 9.308773 9.142331 9.041469 29 C 6.317567 11.273268 8.100339 8.406858 8.332550 30 C 5.007655 10.017594 6.901952 7.022750 6.963901 31 C 8.196018 13.523869 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165825 33 H 5.002101 5.996648 5.601130 2.745879 3.466134 34 H 4.753197 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159719 7.701147 5.218341 5.081489 38 H 4.401324 10.880087 8.836436 7.161362 7.042734 39 H 6.755793 12.872426 10.486160 9.439936 9.309640 40 H 7.151526 11.626072 8.227748 9.036206 8.973988 41 H 4.956443 9.342215 5.957295 6.587408 6.559565 42 H 4.939423 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948120 6.042041 0.000000 10 N 15.578031 14.374483 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577735 12.911364 17 C 5.184798 4.482953 4.553413 6.620051 13.697028 18 C 5.900349 4.717794 5.056474 6.861015 13.665599 19 C 5.866122 4.240665 4.605396 6.137523 12.895294 20 C 5.215635 3.514260 3.595241 5.044301 12.108639 21 C 5.781670 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390933 26 C 11.301930 10.508402 9.462065 3.719419 4.831976 27 C 12.620211 11.729126 10.728541 4.859947 3.508643 28 C 13.029854 11.914607 11.030862 5.061413 2.592649 29 C 12.182517 10.905688 10.120753 4.213867 3.512525 30 C 10.813791 9.585572 8.770741 2.828772 4.834504 31 C 14.433382 13.265033 12.412373 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785431 13.146948 35 H 6.747839 5.627425 6.073652 7.770591 14.310370 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198248 8.888477 7.676604 3.343991 7.714997 38 H 11.147133 10.566959 9.435004 4.079186 5.631210 39 H 13.417768 12.633830 11.585524 5.824472 3.488062 40 H 12.681054 11.251182 10.572442 4.851354 3.494584 41 H 10.218692 8.839060 8.129402 2.461586 5.654825 42 H 4.204201 2.490411 2.050041 4.793422 11.998971 43 H 3.981911 3.228107 2.077921 4.571245 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563214 1.569858 0.000000 16 C 4.348235 3.973242 3.589398 2.570623 1.398610 17 C 4.850757 4.975856 4.737650 3.845886 2.404916 18 C 5.262224 5.745082 5.127858 4.377378 2.807529 19 C 5.081485 5.565777 4.436182 3.846979 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841170 7.195532 5.650442 4.743410 5.855085 24 C 9.039274 7.619400 5.695115 4.798117 5.768091 25 C 10.400925 9.043799 7.012344 6.164793 7.039773 26 C 11.509356 10.012571 8.131287 7.303399 8.254856 27 C 12.774097 11.334875 9.365844 8.561147 9.447977 28 C 13.040303 11.776570 9.626637 8.842445 9.595780 29 C 12.078871 10.971217 8.707083 7.933530 8.578062 30 C 10.736696 9.601393 7.367132 6.560579 7.248411 31 C 14.413016 13.184206 10.998362 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726465 3.814478 2.793124 2.177823 35 H 6.067668 6.713544 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666935 7.913520 6.563194 5.689704 6.816541 38 H 11.481285 9.846273 8.173431 7.352794 8.398448 39 H 13.641701 12.119758 10.246309 9.451097 10.383325 40 H 12.469284 11.511964 9.159493 8.424864 8.945172 41 H 10.031181 9.057579 6.731260 5.943815 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689413 4.990836 4.258807 2.993473 22 C 4.496929 5.669806 6.089220 5.470135 4.288866 23 C 6.443187 7.632936 8.229558 7.774556 6.664529 24 C 6.548688 7.633807 7.999287 7.380096 6.304282 25 C 7.851817 8.847344 9.090756 8.413258 7.412849 26 C 8.979899 10.010928 10.346694 9.736207 8.728452 27 C 10.203099 11.171024 11.414682 10.762287 9.809440 28 C 10.436158 11.302922 11.375512 10.633684 9.759844 29 C 9.488976 10.292183 10.250907 9.440880 8.607174 30 C 8.163724 9.024854 9.053236 8.259841 7.358775 31 C 11.795116 12.613640 12.624015 11.864158 11.041690 32 H 5.005561 5.248925 5.513556 5.407299 5.112090 33 H 4.298772 5.443533 6.359319 6.229810 5.252069 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298821 8.492479 9.167834 8.784353 7.692201 38 H 9.029278 10.128564 10.602677 10.077389 9.028754 39 H 11.088513 12.080347 12.383958 11.772520 10.809197 40 H 9.900605 10.605995 10.423793 9.553115 8.808432 41 H 7.490979 8.284592 8.200098 7.335861 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169838 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644908 7.241356 8.686908 34 H 3.877924 4.602573 6.254224 6.589410 7.958676 35 H 6.017403 7.071568 9.156893 8.892204 9.919478 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940846 38 H 6.219153 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186248 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930434 7.121789 43 H 2.774476 3.498905 5.240925 5.406961 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514782 13.762914 13.980270 12.975093 11.647435 33 H 9.542529 10.893598 11.451542 10.755936 9.386306 34 H 8.972981 10.252522 10.626292 9.791795 8.445585 35 H 11.171559 12.191688 12.097088 10.955529 9.814589 36 H 6.257557 7.326546 7.312980 6.216654 4.919295 37 H 2.892374 4.226071 5.273719 5.306897 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324863 9.473230 9.583814 8.563341 7.278408 43 H 7.728789 8.978042 9.337703 8.526203 7.202053 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012834 5.207629 3.827119 0.000000 35 H 13.300729 6.174463 7.348742 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257671 7.001214 10.079048 38 H 4.580096 12.516866 9.272431 8.892846 11.458195 39 H 2.671814 14.649751 11.612893 11.070307 13.162555 40 H 2.675402 13.315043 11.383884 10.304211 11.068623 41 H 4.599145 10.896244 8.953757 7.886461 8.948028 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711545 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615606 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537291 6.331609 4.959600 4.303347 0.000000 41 H 4.105425 4.795784 4.299968 4.959029 2.482000 42 H 2.687251 7.101652 8.496523 10.406147 8.900090 43 H 3.322580 6.073737 7.688795 9.800082 9.057590 41 42 43 41 H 0.000000 42 H 6.537942 0.000000 43 H 6.687902 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156147 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350502891 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000025 -0.000014 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2854 1377. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3116 512. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000398 0.000000002 -0.000000055 2 9 -0.000000770 -0.000000178 0.000000356 3 9 -0.000000607 0.000000124 -0.000000074 4 8 -0.000000091 0.000000110 -0.000000100 5 1 -0.000000046 0.000000005 0.000000018 6 7 -0.000000532 0.000000443 -0.000000443 7 7 -0.000000764 0.000000398 -0.000000394 8 7 -0.000000381 0.000000368 -0.000000364 9 7 0.000000273 -0.000000077 0.000000062 10 7 0.000001130 -0.000000422 0.000000359 11 6 -0.000000773 0.000000426 -0.000000443 12 6 -0.000000504 0.000000373 -0.000000436 13 6 -0.000000258 0.000000291 -0.000000320 14 6 -0.000000236 0.000000030 -0.000000087 15 6 -0.000000484 0.000000101 0.000000005 16 6 -0.000000526 -0.000000044 0.000000130 17 6 -0.000000728 -0.000000130 0.000000271 18 6 -0.000000908 -0.000000142 0.000000269 19 6 -0.000000800 -0.000000003 0.000000208 20 6 -0.000000605 0.000000025 0.000000061 21 6 -0.000000093 0.000000056 -0.000000015 22 6 0.000000134 0.000000000 -0.000000075 23 6 0.000000572 -0.000000093 0.000000042 24 6 0.000000479 -0.000000090 0.000000033 25 6 0.000000644 -0.000000181 0.000000129 26 6 0.000000881 -0.000000206 0.000000150 27 6 0.000001025 -0.000000250 0.000000197 28 6 0.000000892 -0.000000302 0.000000241 29 6 0.000000619 -0.000000294 0.000000256 30 6 0.000000508 -0.000000199 0.000000192 31 6 0.000001034 -0.000000384 0.000000269 32 1 -0.000000960 0.000000484 -0.000000458 33 1 -0.000000214 0.000000359 -0.000000434 34 1 -0.000000392 -0.000000033 0.000000107 35 1 -0.000001038 -0.000000173 0.000000389 36 1 -0.000000185 0.000000041 -0.000000037 37 1 0.000000779 -0.000000129 0.000000034 38 1 0.000000998 -0.000000201 0.000000093 39 1 0.000001220 -0.000000305 0.000000196 40 1 0.000000538 -0.000000295 0.000000274 41 1 0.000000308 -0.000000174 0.000000164 42 1 -0.000000401 0.000000318 -0.000000344 43 1 -0.000000135 0.000000349 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001220 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000014 Search for a local minimum. Step number 195 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 7.73D-12 DEPred=-2.85D-12 R=-2.72D+00 Trust test=-2.72D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-3.45293899D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00002 0.00002 -3.06305 D80 0.07791 0.00000 0.00000 0.00002 0.00002 0.07794 D81 0.09101 0.00000 0.00000 0.00002 0.00002 0.09103 D82 -3.05119 0.00000 0.00000 0.00002 0.00002 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.728468D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184796 5.343186 7.723524 2 9 0 -0.332772 7.422843 1.451162 3 9 0 2.956458 10.172030 4.812076 4 8 0 2.719890 5.928275 5.038333 5 1 0 1.770023 5.751499 5.008541 6 7 0 5.165563 6.084198 1.616189 7 7 0 4.921303 8.146240 2.518979 8 7 0 4.750161 7.190524 3.460050 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100700 9.169686 15.948713 11 6 0 5.167459 7.431750 1.436024 12 6 0 4.895169 5.971174 2.902125 13 6 0 4.418460 7.541079 4.817353 14 6 0 2.919766 7.320820 5.137692 15 6 0 2.017159 8.107177 4.122114 16 6 0 1.204390 7.406620 3.225044 17 6 0 0.443665 8.112380 2.303403 18 6 0 0.410593 9.510702 2.296934 19 6 0 1.250631 10.169614 3.163457 20 6 0 2.056182 9.500037 4.038300 21 6 0 2.568444 7.838158 6.474820 22 6 0 2.205173 7.114602 7.599463 23 6 0 1.744221 5.491290 9.353241 24 6 0 1.633762 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086608 6.428558 12.150753 27 6 0 0.735355 6.902412 13.404887 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734880 9.169363 12.537022 30 6 0 1.085674 8.685213 11.287144 31 6 0 0.194130 8.770668 14.897387 32 1 0 5.361694 7.901448 0.481397 33 1 0 4.795008 5.055296 3.466188 34 1 0 1.195818 6.324227 3.179033 35 1 0 -0.316378 10.018561 1.665163 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577277 4.609406 9.956269 38 1 0 1.227770 5.360880 12.019504 39 1 0 0.600412 6.214923 14.232790 40 1 0 0.596761 10.233722 12.693949 41 1 0 1.225601 9.366187 10.455140 42 1 0 4.677847 8.588585 4.957668 43 1 0 5.001607 6.923046 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071467 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836199 5.661352 5.639522 4.209121 4.811281 7 N 6.514052 5.410068 3.636307 4.014067 4.675817 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636036 4.766688 4.205559 4.229006 10 N 9.355177 14.604256 11.592049 11.725992 11.613397 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566541 5.616405 5.005367 3.049108 3.775153 13 C 4.273853 5.824038 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045322 2.347293 3.638119 2.787519 2.498044 17 C 6.330694 1.343365 4.104842 4.175088 3.827630 18 C 7.068512 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395692 6.633327 4.445370 4.352562 24 C 2.561587 8.533878 6.094022 4.903810 4.849485 25 C 3.994698 9.757139 7.091415 6.362677 6.285010 26 C 4.688753 10.839026 8.447846 7.314671 7.206709 27 C 6.067120 12.012630 9.458335 8.653702 8.537785 28 C 6.771412 12.215871 9.308773 9.142331 9.041470 29 C 6.317567 11.273264 8.100342 8.406858 8.332548 30 C 5.007654 10.017590 6.901954 7.022750 6.963898 31 C 8.196017 13.523875 10.550250 10.566911 10.458877 32 H 8.311787 5.796245 5.449356 5.624785 6.165826 33 H 5.002099 5.996644 5.601130 2.745878 3.466134 34 H 4.753200 2.555207 4.535667 2.436507 2.001206 35 H 8.051009 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159725 7.701147 5.218341 5.081491 38 H 4.401324 10.880111 8.836432 7.161362 7.042743 39 H 6.755793 12.872447 10.486158 9.439936 9.309647 40 H 7.151526 11.626062 8.227752 9.036206 8.973983 41 H 4.956442 9.342201 5.957299 6.587408 6.559558 42 H 4.939421 6.225821 2.343432 3.304141 4.062891 43 H 3.918031 6.718728 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536797 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061621 16 C 4.475278 3.854998 3.560115 5.577738 12.911368 17 C 5.184796 4.482952 4.553411 6.620055 13.697034 18 C 5.900347 4.717792 5.056472 6.861018 13.665606 19 C 5.866120 4.240663 4.605394 6.137525 12.895299 20 C 5.215633 3.514259 3.595240 5.044302 12.108643 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990603 6.830283 2.306854 7.773969 24 C 8.884562 8.037238 7.014761 1.343506 6.862568 25 C 10.305960 9.343187 8.376690 2.437962 5.390933 26 C 11.301924 10.508396 9.462058 3.719418 4.831975 27 C 12.620207 11.729120 10.728535 4.859947 3.508642 28 C 13.029853 11.914605 11.030860 5.061413 2.592649 29 C 12.182520 10.905691 10.120757 4.213868 3.512525 30 C 10.813794 9.585576 8.770745 2.828773 4.834504 31 C 14.433381 13.265031 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273052 4.199362 3.669168 5.785433 13.146951 35 H 6.747836 5.627422 6.073650 7.770596 14.310378 36 H 6.292397 4.772207 4.192588 2.556567 9.723059 37 H 9.198247 8.888475 7.676603 3.343991 7.714995 38 H 11.147123 10.566947 9.434992 4.079184 5.631210 39 H 13.417761 12.633822 11.585514 5.824472 3.488062 40 H 12.681059 11.251189 10.572449 4.851355 3.494584 41 H 10.218699 8.839068 8.129411 2.461588 5.654825 42 H 4.204201 2.490410 2.050041 4.793421 11.998969 43 H 3.981910 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262222 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565774 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580595 2.571670 3.621120 23 C 8.841169 7.195530 5.650439 4.743410 5.855087 24 C 9.039273 7.619398 5.695112 4.798117 5.768093 25 C 10.400923 9.043797 7.012342 6.164793 7.039775 26 C 11.509351 10.012565 8.131279 7.303398 8.254861 27 C 12.774092 11.334870 9.365836 8.561146 9.447981 28 C 13.040302 11.776568 9.626635 8.842445 9.595782 29 C 12.078875 10.971220 8.707087 7.933531 8.578062 30 C 10.736699 9.601396 7.367136 6.560581 7.248410 31 C 14.413015 13.184205 10.998361 10.236346 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726462 3.814478 2.793124 2.177823 35 H 6.067665 6.713541 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672326 37 H 9.666934 7.913519 6.563192 5.689704 6.816544 38 H 11.481275 9.846262 8.173417 7.352791 8.398455 39 H 13.641693 12.119749 10.246298 9.451096 10.383331 40 H 12.469290 11.511970 9.159502 8.424866 8.945171 41 H 10.031188 9.057587 6.731271 5.943817 6.505297 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089222 5.470137 4.288867 23 C 6.443190 7.632940 8.229563 7.774560 6.664531 24 C 6.548692 7.633812 7.999292 7.380099 6.304284 25 C 7.851821 8.847349 9.090761 8.413262 7.412852 26 C 8.979908 10.010941 10.346707 9.736216 8.728456 27 C 10.203108 11.171036 11.414695 10.762296 9.809444 28 C 10.436162 11.302927 11.375518 10.633689 9.759847 29 C 9.488974 10.292181 10.250906 9.440881 8.607175 30 C 8.163722 9.024851 9.053234 8.259840 7.358775 31 C 11.795119 12.613645 12.624021 11.864163 11.041693 32 H 5.005561 5.248924 5.513554 5.407297 5.112089 33 H 4.298769 5.443530 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298825 8.492483 9.167839 8.784356 7.692203 38 H 9.029292 10.128583 10.602695 10.077401 9.028760 39 H 11.088525 12.080364 12.383975 11.772532 10.809203 40 H 9.900600 10.605988 10.423787 9.553111 8.808431 41 H 7.490970 8.284580 8.200087 7.335855 6.471755 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106327 4.161621 3.791413 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228426 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644906 7.241355 8.686906 34 H 3.877925 4.602574 6.254228 6.589413 7.958680 35 H 6.017405 7.071571 9.156899 8.892210 9.919485 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219150 4.854649 2.718949 2.747662 2.166344 39 H 8.166648 6.883727 5.063788 4.656661 3.406818 40 H 6.950095 6.186249 5.913346 4.627141 3.406991 41 H 4.470016 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125394 5.930431 7.121786 43 H 2.774476 3.498904 5.240921 5.406958 6.719445 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514777 13.762910 13.980269 12.975096 11.647438 33 H 9.542523 10.893592 11.451541 10.755939 9.386310 34 H 8.972991 10.252531 10.626295 9.791793 8.445582 35 H 11.171575 12.191704 12.097096 10.955528 9.814586 36 H 6.257555 7.326545 7.312980 6.216656 4.919297 37 H 2.892374 4.226071 5.273718 5.306895 4.315681 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324853 9.473222 9.583812 8.563346 7.278414 43 H 7.728777 8.978032 9.337701 8.526209 7.202060 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012837 5.207629 3.827116 0.000000 35 H 13.300737 6.174461 7.348738 4.269267 0.000000 36 H 8.629068 6.802466 5.446031 4.514025 5.833237 37 H 6.606349 10.720661 7.257669 7.001218 10.079054 38 H 4.580096 12.516858 9.272420 8.892861 11.458218 39 H 2.671814 14.649744 11.612884 11.070320 13.162576 40 H 2.675402 13.315049 11.383890 10.304205 11.068615 41 H 4.599145 10.896250 8.953764 7.886452 8.948016 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711542 5.130924 2.772920 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615602 2.223467 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537294 6.331606 4.959600 4.303347 0.000000 41 H 4.105430 4.795781 4.299968 4.959029 2.482000 42 H 2.687250 7.101649 8.496507 10.406134 8.900100 43 H 3.322580 6.073733 7.688775 9.800067 9.057602 41 42 43 41 H 0.000000 42 H 6.537955 0.000000 43 H 6.687917 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350406273 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000019 0.000011 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1779. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2432 2276. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1779. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2186 420. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000346 -0.000000022 -0.000000028 2 9 -0.000000776 -0.000000187 0.000000355 3 9 -0.000000581 0.000000134 -0.000000059 4 8 -0.000000082 0.000000088 -0.000000120 5 1 -0.000000083 -0.000000020 0.000000026 6 7 -0.000000649 0.000000427 -0.000000476 7 7 -0.000000645 0.000000387 -0.000000382 8 7 -0.000000514 0.000000344 -0.000000398 9 7 0.000000234 -0.000000069 0.000000035 10 7 0.000001131 -0.000000423 0.000000353 11 6 -0.000000775 0.000000451 -0.000000433 12 6 -0.000000312 0.000000389 -0.000000415 13 6 -0.000000326 0.000000297 -0.000000333 14 6 -0.000000223 0.000000182 -0.000000133 15 6 -0.000000436 -0.000000020 0.000000056 16 6 -0.000000499 -0.000000038 0.000000144 17 6 -0.000000727 -0.000000099 0.000000248 18 6 -0.000000873 -0.000000100 0.000000293 19 6 -0.000000852 -0.000000016 0.000000165 20 6 -0.000000649 0.000000036 0.000000047 21 6 -0.000000093 0.000000051 -0.000000075 22 6 0.000000171 -0.000000013 0.000000029 23 6 0.000000605 -0.000000087 0.000000004 24 6 0.000000509 -0.000000125 0.000000077 25 6 0.000000626 -0.000000180 0.000000123 26 6 0.000000897 -0.000000225 0.000000113 27 6 0.000001012 -0.000000317 0.000000188 28 6 0.000000892 -0.000000308 0.000000243 29 6 0.000000653 -0.000000236 0.000000212 30 6 0.000000513 -0.000000211 0.000000162 31 6 0.000001011 -0.000000353 0.000000351 32 1 -0.000000970 0.000000476 -0.000000458 33 1 -0.000000212 0.000000362 -0.000000424 34 1 -0.000000402 -0.000000046 0.000000124 35 1 -0.000001032 -0.000000185 0.000000412 36 1 -0.000000199 0.000000059 -0.000000037 37 1 0.000000775 -0.000000110 0.000000021 38 1 0.000000983 -0.000000195 0.000000097 39 1 0.000001209 -0.000000316 0.000000206 40 1 0.000000540 -0.000000274 0.000000279 41 1 0.000000317 -0.000000170 0.000000175 42 1 -0.000000390 0.000000319 -0.000000347 43 1 -0.000000124 0.000000343 -0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001209 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000011 Search for a local minimum. Step number 196 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 4.23D-11 DEPred=-1.73D-12 R=-2.45D+01 Trust test=-2.45D+01 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.42405705D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 -0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00002 -0.00002 -3.06307 D80 0.07794 -0.00000 0.00000 -0.00002 -0.00002 0.07792 D81 0.09103 -0.00000 0.00000 -0.00002 -0.00002 0.09101 D82 -3.05117 -0.00000 0.00000 -0.00002 -0.00002 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.263550D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184802 5.343186 7.723525 2 9 0 -0.332776 7.422834 1.451168 3 9 0 2.956453 10.172031 4.812075 4 8 0 2.719896 5.928275 5.038333 5 1 0 1.770030 5.751497 5.008542 6 7 0 5.165566 6.084202 1.616188 7 7 0 4.921300 8.146244 2.518976 8 7 0 4.750162 7.190528 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100703 9.169687 15.948712 11 6 0 5.167457 7.431753 1.436022 12 6 0 4.895174 5.971179 2.902124 13 6 0 4.418461 7.541084 4.817351 14 6 0 2.919769 7.320821 5.137692 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406615 3.225047 17 6 0 0.443662 8.112373 2.303406 18 6 0 0.410585 9.510695 2.296938 19 6 0 1.250623 10.169610 3.163458 20 6 0 2.056177 9.500035 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744226 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086586 6.428556 12.150747 27 6 0 0.735332 6.902411 13.404881 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734901 9.169366 12.537026 30 6 0 1.085696 8.685215 11.287149 31 6 0 0.194127 8.770669 14.897385 32 1 0 5.361689 7.901452 0.481393 33 1 0 4.795016 5.055300 3.466189 34 1 0 1.195820 6.324222 3.179037 35 1 0 -0.316388 10.018551 1.665167 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577284 4.609405 9.956270 38 1 0 1.227730 5.360877 12.019494 39 1 0 0.600372 6.214920 14.232780 40 1 0 0.596798 10.233726 12.693956 41 1 0 1.225639 9.366191 10.455148 42 1 0 4.677846 8.588591 4.957665 43 1 0 5.001612 6.923052 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811280 7 N 6.514053 5.410070 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229006 10 N 9.355177 14.604251 11.592048 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616407 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330691 1.343365 4.104842 4.175088 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830368 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395687 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094022 4.903810 4.849484 25 C 3.994698 9.757134 7.091415 6.362677 6.285009 26 C 4.688753 10.839012 8.447847 7.314671 7.206705 27 C 6.067121 12.012617 9.458336 8.653702 8.537781 28 C 6.771413 12.215866 9.308773 9.142331 9.041470 29 C 6.317567 11.273268 8.100340 8.406858 8.332550 30 C 5.007655 10.017594 6.901952 7.022750 6.963901 31 C 8.196018 13.523870 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165825 33 H 5.002100 5.996647 5.601130 2.745878 3.466134 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159720 7.701146 5.218341 5.081489 38 H 4.401324 10.880091 8.836435 7.161362 7.042735 39 H 6.755793 12.872429 10.486159 9.439936 9.309641 40 H 7.151526 11.626071 8.227748 9.036206 8.973987 41 H 4.956442 9.342213 5.957296 6.587408 6.559564 42 H 4.939423 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577736 12.911365 17 C 5.184798 4.482953 4.553412 6.620052 13.697029 18 C 5.900349 4.717794 5.056474 6.861015 13.665600 19 C 5.866121 4.240665 4.605395 6.137523 12.895295 20 C 5.215634 3.514260 3.595240 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343189 8.376691 2.437962 5.390933 26 C 11.301929 10.508401 9.462064 3.719419 4.831976 27 C 12.620211 11.729125 10.728540 4.859947 3.508643 28 C 13.029854 11.914607 11.030861 5.061413 2.592649 29 C 12.182517 10.905688 10.120754 4.213867 3.512525 30 C 10.813792 9.585572 8.770742 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785431 13.146948 35 H 6.747838 5.627424 6.073652 7.770592 14.310371 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147131 10.566957 9.435003 4.079185 5.631210 39 H 13.417767 12.633829 11.585522 5.824472 3.488062 40 H 12.681055 11.251183 10.572443 4.851354 3.494584 41 H 10.218693 8.839061 8.129403 2.461587 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998971 43 H 3.981911 3.228107 2.077921 4.571244 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589398 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127858 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195532 5.650441 4.743410 5.855085 24 C 9.039274 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509355 10.012570 8.131286 7.303399 8.254857 27 C 12.774096 11.334874 9.365843 8.561147 9.447977 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971217 8.707083 7.933530 8.578063 30 C 10.736696 9.601393 7.367132 6.560580 7.248411 31 C 14.413016 13.184206 10.998362 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067668 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913520 6.563194 5.689704 6.816542 38 H 11.481284 9.846271 8.173428 7.352794 8.398449 39 H 13.641700 12.119756 10.246307 9.451097 10.383326 40 H 12.469285 11.511964 9.159495 8.424864 8.945172 41 H 10.031182 9.057580 6.731261 5.943816 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993473 22 C 4.496929 5.669806 6.089220 5.470136 4.288867 23 C 6.443187 7.632936 8.229559 7.774557 6.664529 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851817 8.847345 9.090757 8.413259 7.412850 26 C 8.979900 10.010930 10.346696 9.736208 8.728453 27 C 10.203101 11.171026 11.414684 10.762288 9.809440 28 C 10.436158 11.302923 11.375513 10.633685 9.759844 29 C 9.488976 10.292183 10.250907 9.440881 8.607174 30 C 8.163724 9.024854 9.053236 8.259841 7.358775 31 C 11.795116 12.613641 12.624016 11.864159 11.041691 32 H 5.005561 5.248925 5.513555 5.407299 5.112090 33 H 4.298771 5.443533 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298822 8.492479 9.167835 8.784353 7.692202 38 H 9.029280 10.128567 10.602680 10.077391 9.028755 39 H 11.088515 12.080349 12.383961 11.772522 10.809198 40 H 9.900605 10.605995 10.423792 9.553114 8.808432 41 H 7.490978 8.284590 8.200097 7.335860 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736675 3.022747 2.510185 1.401663 27 C 7.229223 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644908 7.241356 8.686907 34 H 3.877925 4.602573 6.254225 6.589410 7.958677 35 H 6.017403 7.071568 9.156894 8.892205 9.919479 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240925 5.406961 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762914 13.980270 12.975093 11.647435 33 H 9.542528 10.893597 11.451542 10.755936 9.386307 34 H 8.972982 10.252524 10.626292 9.791795 8.445584 35 H 11.171561 12.191691 12.097090 10.955530 9.814588 36 H 6.257557 7.326546 7.312980 6.216654 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324862 9.473229 9.583814 8.563342 7.278409 43 H 7.728787 8.978041 9.337703 8.526204 7.202054 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012835 5.207629 3.827118 0.000000 35 H 13.300730 6.174463 7.348741 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001214 10.079049 38 H 4.580096 12.516865 9.272429 8.892848 11.458199 39 H 2.671814 14.649750 11.612891 11.070309 13.162558 40 H 2.675402 13.315044 11.383885 10.304210 11.068622 41 H 4.599145 10.896245 8.953758 7.886460 8.948026 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537291 6.331608 4.959600 4.303347 0.000000 41 H 4.105425 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496521 10.406145 8.900091 43 H 3.322580 6.073736 7.688792 9.800080 9.057592 41 42 43 41 H 0.000000 42 H 6.537944 0.000000 43 H 6.687904 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350549266 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000017 -0.000010 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3067. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2868 134. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3067. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2453 2015. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000391 -0.000000008 -0.000000057 2 9 -0.000000768 -0.000000174 0.000000361 3 9 -0.000000610 0.000000120 -0.000000079 4 8 -0.000000082 0.000000105 -0.000000104 5 1 -0.000000058 0.000000000 0.000000021 6 7 -0.000000552 0.000000440 -0.000000453 7 7 -0.000000744 0.000000390 -0.000000393 8 7 -0.000000404 0.000000367 -0.000000369 9 7 0.000000267 -0.000000062 0.000000056 10 7 0.000001130 -0.000000421 0.000000360 11 6 -0.000000773 0.000000436 -0.000000441 12 6 -0.000000471 0.000000378 -0.000000429 13 6 -0.000000272 0.000000289 -0.000000326 14 6 -0.000000229 0.000000063 -0.000000102 15 6 -0.000000487 0.000000087 0.000000005 16 6 -0.000000523 -0.000000039 0.000000130 17 6 -0.000000723 -0.000000117 0.000000268 18 6 -0.000000891 -0.000000121 0.000000288 19 6 -0.000000816 -0.000000053 0.000000194 20 6 -0.000000612 0.000000046 0.000000056 21 6 -0.000000088 0.000000057 -0.000000039 22 6 0.000000138 -0.000000006 -0.000000052 23 6 0.000000577 -0.000000095 0.000000039 24 6 0.000000481 -0.000000104 0.000000052 25 6 0.000000641 -0.000000178 0.000000126 26 6 0.000000883 -0.000000210 0.000000148 27 6 0.000001022 -0.000000259 0.000000197 28 6 0.000000891 -0.000000304 0.000000244 29 6 0.000000624 -0.000000284 0.000000250 30 6 0.000000509 -0.000000200 0.000000187 31 6 0.000001030 -0.000000380 0.000000280 32 1 -0.000000962 0.000000481 -0.000000457 33 1 -0.000000214 0.000000357 -0.000000431 34 1 -0.000000394 -0.000000035 0.000000110 35 1 -0.000001032 -0.000000179 0.000000397 36 1 -0.000000188 0.000000049 -0.000000035 37 1 0.000000777 -0.000000132 0.000000036 38 1 0.000000996 -0.000000203 0.000000093 39 1 0.000001218 -0.000000307 0.000000199 40 1 0.000000538 -0.000000290 0.000000275 41 1 0.000000310 -0.000000171 0.000000164 42 1 -0.000000399 0.000000318 -0.000000343 43 1 -0.000000132 0.000000347 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001218 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000009 Search for a local minimum. Step number 197 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -4.37D-11 DEPred=-1.26D-12 R= 3.46D+01 Trust test= 3.46D+01 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.62584201D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00002 0.00002 -3.06306 D80 0.07792 0.00000 0.00000 0.00002 0.00002 0.07793 D81 0.09101 0.00000 0.00000 0.00002 0.00002 0.09102 D82 -3.05119 0.00000 0.00000 0.00002 0.00002 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.289813D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184797 5.343186 7.723524 2 9 0 -0.332773 7.422842 1.451163 3 9 0 2.956457 10.172030 4.812076 4 8 0 2.719891 5.928275 5.038333 5 1 0 1.770025 5.751499 5.008541 6 7 0 5.165564 6.084199 1.616189 7 7 0 4.921302 8.146241 2.518979 8 7 0 4.750161 7.190524 3.460049 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100701 9.169686 15.948713 11 6 0 5.167459 7.431751 1.436024 12 6 0 4.895170 5.971175 2.902125 13 6 0 4.418460 7.541080 4.817353 14 6 0 2.919767 7.320820 5.137692 15 6 0 2.017159 8.107176 4.122114 16 6 0 1.204390 7.406619 3.225045 17 6 0 0.443665 8.112379 2.303403 18 6 0 0.410592 9.510701 2.296935 19 6 0 1.250629 10.169613 3.163457 20 6 0 2.056181 9.500037 4.038300 21 6 0 2.568445 7.838158 6.474820 22 6 0 2.205173 7.114602 7.599463 23 6 0 1.744222 5.491290 9.353241 24 6 0 1.633763 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086603 6.428558 12.150752 27 6 0 0.735350 6.902412 13.404886 28 6 0 0.556610 8.278247 13.604548 29 6 0 0.734884 9.169364 12.537023 30 6 0 1.085679 8.685213 11.287145 31 6 0 0.194129 8.770669 14.897387 32 1 0 5.361693 7.901449 0.481396 33 1 0 4.795010 5.055296 3.466188 34 1 0 1.195818 6.324226 3.179034 35 1 0 -0.316380 10.018559 1.665164 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577278 4.609406 9.956269 38 1 0 1.227762 5.360880 12.019502 39 1 0 0.600404 6.214922 14.232788 40 1 0 0.596768 10.233723 12.693950 41 1 0 1.225608 9.366188 10.455141 42 1 0 4.677847 8.588586 4.957668 43 1 0 5.001608 6.923047 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071466 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836199 5.661352 5.639522 4.209120 4.811281 7 N 6.514052 5.410069 3.636307 4.014066 4.675817 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636035 4.766688 4.205559 4.229006 10 N 9.355177 14.604255 11.592049 11.725992 11.613397 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566541 5.616405 5.005367 3.049108 3.775153 13 C 4.273853 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045322 2.347293 3.638119 2.787519 2.498044 17 C 6.330694 1.343365 4.104842 4.175088 3.827630 18 C 7.068512 2.372146 3.639330 5.067731 4.830369 19 C 6.705317 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395691 6.633327 4.445370 4.352562 24 C 2.561587 8.533878 6.094022 4.903810 4.849485 25 C 3.994698 9.757138 7.091415 6.362677 6.285009 26 C 4.688753 10.839023 8.447846 7.314671 7.206709 27 C 6.067120 12.012627 9.458335 8.653702 8.537784 28 C 6.771412 12.215870 9.308773 9.142331 9.041470 29 C 6.317567 11.273265 8.100342 8.406858 8.332548 30 C 5.007654 10.017591 6.901954 7.022750 6.963898 31 C 8.196017 13.523874 10.550250 10.566911 10.458877 32 H 8.311787 5.796245 5.449356 5.624785 6.165826 33 H 5.002099 5.996645 5.601130 2.745878 3.466134 34 H 4.753200 2.555207 4.535667 2.436507 2.001206 35 H 8.051008 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159724 7.701147 5.218341 5.081491 38 H 4.401324 10.880107 8.836433 7.161362 7.042741 39 H 6.755793 12.872444 10.486158 9.439936 9.309646 40 H 7.151526 11.626064 8.227751 9.036206 8.973984 41 H 4.956442 9.342203 5.957299 6.587408 6.559559 42 H 4.939421 6.225821 2.343432 3.304141 4.062891 43 H 3.918032 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061621 16 C 4.475278 3.854998 3.560115 5.577737 12.911367 17 C 5.184796 4.482952 4.553412 6.620054 13.697033 18 C 5.900347 4.717792 5.056473 6.861018 13.665605 19 C 5.866120 4.240663 4.605394 6.137525 12.895298 20 C 5.215634 3.514259 3.595240 5.044302 12.108642 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480513 7.990604 6.830284 2.306854 7.773969 24 C 8.884563 8.037238 7.014761 1.343506 6.862568 25 C 10.305960 9.343188 8.376690 2.437962 5.390933 26 C 11.301925 10.508397 9.462059 3.719418 4.831975 27 C 12.620207 11.729121 10.728536 4.859947 3.508643 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182519 10.905690 10.120756 4.213868 3.512525 30 C 10.813794 9.585575 8.770744 2.828773 4.834504 31 C 14.433381 13.265031 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273053 4.199362 3.669168 5.785433 13.146951 35 H 6.747836 5.627423 6.073650 7.770595 14.310377 36 H 6.292397 4.772207 4.192588 2.556567 9.723059 37 H 9.198247 8.888476 7.676603 3.343991 7.714995 38 H 11.147125 10.566949 9.434994 4.079184 5.631210 39 H 13.417762 12.633823 11.585516 5.824472 3.488062 40 H 12.681059 11.251188 10.572448 4.851355 3.494584 41 H 10.218698 8.839067 8.129409 2.461588 5.654825 42 H 4.204201 2.490410 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348235 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975854 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621120 23 C 8.841169 7.195531 5.650440 4.743410 5.855087 24 C 9.039273 7.619399 5.695113 4.798117 5.768093 25 C 10.400924 9.043798 7.012343 6.164793 7.039774 26 C 11.509351 10.012566 8.131280 7.303398 8.254860 27 C 12.774093 11.334871 9.365838 8.561146 9.447980 28 C 13.040302 11.776568 9.626636 8.842445 9.595782 29 C 12.078874 10.971219 8.707086 7.933531 8.578062 30 C 10.736698 9.601396 7.367136 6.560580 7.248410 31 C 14.413015 13.184205 10.998361 10.236346 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067666 6.713541 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563192 5.689704 6.816543 38 H 11.481277 9.846264 8.173419 7.352792 8.398454 39 H 13.641695 12.119751 10.246300 9.451096 10.383330 40 H 12.469289 11.511969 9.159500 8.424865 8.945171 41 H 10.031187 9.057585 6.731269 5.943817 6.505297 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089221 5.470137 4.288867 23 C 6.443190 7.632940 8.229562 7.774559 6.664531 24 C 6.548691 7.633811 7.999291 7.380098 6.304284 25 C 7.851820 8.847348 9.090760 8.413262 7.412851 26 C 8.979907 10.010939 10.346705 9.736214 8.728456 27 C 10.203107 11.171034 11.414693 10.762294 9.809443 28 C 10.436161 11.302927 11.375517 10.633688 9.759846 29 C 9.488975 10.292181 10.250906 9.440881 8.607175 30 C 8.163722 9.024851 9.053234 8.259840 7.358775 31 C 11.795119 12.613644 12.624020 11.864162 11.041693 32 H 5.005561 5.248924 5.513554 5.407297 5.112089 33 H 4.298770 5.443531 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298824 8.492483 9.167838 8.784356 7.692203 38 H 9.029290 10.128580 10.602692 10.077399 9.028759 39 H 11.088523 12.080361 12.383972 11.772530 10.809202 40 H 9.900601 10.605989 10.423788 9.553112 8.808432 41 H 7.490972 8.284582 8.200089 7.335856 6.471755 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161621 3.791413 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228426 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644907 7.241355 8.686906 34 H 3.877925 4.602574 6.254227 6.589413 7.958679 35 H 6.017404 7.071570 9.156898 8.892209 9.919484 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219150 4.854649 2.718949 2.747663 2.166344 39 H 8.166648 6.883727 5.063788 4.656661 3.406818 40 H 6.950095 6.186249 5.913346 4.627141 3.406991 41 H 4.470015 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125395 5.930431 7.121787 43 H 2.774476 3.498904 5.240922 5.406958 6.719445 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514778 13.762911 13.980269 12.975096 11.647438 33 H 9.542524 10.893593 11.451541 10.755938 9.386309 34 H 8.972989 10.252530 10.626295 9.791794 8.445582 35 H 11.171572 12.191701 12.097095 10.955529 9.814586 36 H 6.257556 7.326545 7.312980 6.216656 4.919297 37 H 2.892374 4.226071 5.273718 5.306895 4.315682 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324855 9.473223 9.583812 8.563345 7.278413 43 H 7.728779 8.978033 9.337701 8.526208 7.202059 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012837 5.207629 3.827116 0.000000 35 H 13.300736 6.174461 7.348739 4.269267 0.000000 36 H 8.629067 6.802466 5.446031 4.514025 5.833237 37 H 6.606349 10.720661 7.257670 7.001217 10.079053 38 H 4.580096 12.516859 9.272422 8.892858 11.458214 39 H 2.671814 14.649745 11.612886 11.070318 13.162573 40 H 2.675402 13.315048 11.383889 10.304206 11.068616 41 H 4.599145 10.896249 8.953763 7.886454 8.948018 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711543 5.130924 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615603 2.223466 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537294 6.331607 4.959600 4.303347 0.000000 41 H 4.105429 4.795782 4.299968 4.959029 2.482000 42 H 2.687250 7.101649 8.496509 10.406136 8.900098 43 H 3.322580 6.073734 7.688778 9.800069 9.057600 41 42 43 41 H 0.000000 42 H 6.537953 0.000000 43 H 6.687914 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350405633 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000013 0.000008 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3072. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1771 1236. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000355 -0.000000018 -0.000000037 2 9 -0.000000772 -0.000000183 0.000000358 3 9 -0.000000582 0.000000133 -0.000000058 4 8 -0.000000086 0.000000091 -0.000000117 5 1 -0.000000077 -0.000000016 0.000000025 6 7 -0.000000633 0.000000433 -0.000000468 7 7 -0.000000660 0.000000396 -0.000000387 8 7 -0.000000496 0.000000345 -0.000000390 9 7 0.000000241 -0.000000067 0.000000034 10 7 0.000001131 -0.000000423 0.000000354 11 6 -0.000000775 0.000000440 -0.000000434 12 6 -0.000000337 0.000000382 -0.000000426 13 6 -0.000000318 0.000000297 -0.000000328 14 6 -0.000000224 0.000000159 -0.000000126 15 6 -0.000000441 -0.000000006 0.000000051 16 6 -0.000000506 -0.000000042 0.000000137 17 6 -0.000000729 -0.000000102 0.000000250 18 6 -0.000000876 -0.000000102 0.000000291 19 6 -0.000000848 -0.000000027 0.000000168 20 6 -0.000000644 0.000000044 0.000000049 21 6 -0.000000093 0.000000051 -0.000000064 22 6 0.000000166 -0.000000009 0.000000016 23 6 0.000000599 -0.000000090 0.000000011 24 6 0.000000504 -0.000000119 0.000000071 25 6 0.000000629 -0.000000179 0.000000124 26 6 0.000000894 -0.000000223 0.000000121 27 6 0.000001014 -0.000000304 0.000000191 28 6 0.000000892 -0.000000307 0.000000243 29 6 0.000000647 -0.000000246 0.000000221 30 6 0.000000511 -0.000000206 0.000000168 31 6 0.000001015 -0.000000359 0.000000336 32 1 -0.000000969 0.000000477 -0.000000456 33 1 -0.000000212 0.000000363 -0.000000425 34 1 -0.000000400 -0.000000044 0.000000122 35 1 -0.000001032 -0.000000185 0.000000410 36 1 -0.000000198 0.000000057 -0.000000037 37 1 0.000000775 -0.000000116 0.000000025 38 1 0.000000986 -0.000000198 0.000000095 39 1 0.000001211 -0.000000315 0.000000204 40 1 0.000000540 -0.000000278 0.000000278 41 1 0.000000315 -0.000000171 0.000000173 42 1 -0.000000391 0.000000321 -0.000000347 43 1 -0.000000126 0.000000344 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001211 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000032 RMS 0.000000008 Search for a local minimum. Step number 198 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 Trust test= 0.00D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.10621495D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 -0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06306 -0.00000 0.00000 -0.00001 -0.00001 -3.06307 D80 0.07793 -0.00000 0.00000 -0.00001 -0.00001 0.07792 D81 0.09102 -0.00000 0.00000 -0.00001 -0.00001 0.09101 D82 -3.05117 -0.00000 0.00000 -0.00001 -0.00001 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.660537D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184801 5.343186 7.723525 2 9 0 -0.332775 7.422835 1.451167 3 9 0 2.956454 10.172031 4.812075 4 8 0 2.719895 5.928275 5.038333 5 1 0 1.770029 5.751497 5.008542 6 7 0 5.165565 6.084201 1.616188 7 7 0 4.921301 8.146244 2.518977 8 7 0 4.750162 7.190527 3.460048 9 7 0 1.883257 7.714276 8.752760 10 7 0 -0.100703 9.169687 15.948712 11 6 0 5.167457 7.431753 1.436022 12 6 0 4.895173 5.971178 2.902124 13 6 0 4.418461 7.541083 4.817352 14 6 0 2.919768 7.320821 5.137692 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406616 3.225046 17 6 0 0.443662 8.112374 2.303406 18 6 0 0.410586 9.510696 2.296937 19 6 0 1.250624 10.169610 3.163458 20 6 0 2.056178 9.500036 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744225 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086589 6.428557 12.150748 27 6 0 0.735335 6.902411 13.404882 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734898 9.169365 12.537025 30 6 0 1.085693 8.685215 11.287148 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361690 7.901451 0.481394 33 1 0 4.795015 5.055299 3.466189 34 1 0 1.195820 6.324223 3.179036 35 1 0 -0.316387 10.018553 1.665167 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577283 4.609405 9.956270 38 1 0 1.227735 5.360877 12.019495 39 1 0 0.600377 6.214920 14.232781 40 1 0 0.596793 10.233726 12.693955 41 1 0 1.225634 9.366190 10.455147 42 1 0 4.677846 8.588590 4.957666 43 1 0 5.001611 6.923052 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661353 5.639523 4.209120 4.811281 7 N 6.514053 5.410069 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229006 10 N 9.355177 14.604252 11.592048 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616407 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330692 1.343365 4.104842 4.175088 3.827630 18 C 7.068510 2.372146 3.639330 5.067731 4.830369 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395688 6.633327 4.445370 4.352561 24 C 2.561587 8.533875 6.094022 4.903810 4.849484 25 C 3.994698 9.757134 7.091415 6.362677 6.285009 26 C 4.688753 10.839014 8.447847 7.314671 7.206706 27 C 6.067121 12.012618 9.458336 8.653702 8.537782 28 C 6.771413 12.215867 9.308773 9.142331 9.041470 29 C 6.317567 11.273267 8.100340 8.406858 8.332549 30 C 5.007655 10.017594 6.901952 7.022750 6.963900 31 C 8.196017 13.523871 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165825 33 H 5.002100 5.996647 5.601130 2.745878 3.466134 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051006 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159721 7.701147 5.218341 5.081489 38 H 4.401324 10.880094 8.836435 7.161362 7.042736 39 H 6.755793 12.872432 10.486159 9.439936 9.309642 40 H 7.151526 11.626070 8.227749 9.036206 8.973986 41 H 4.956442 9.342212 5.957296 6.587408 6.559563 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918033 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684516 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854998 3.560116 5.577736 12.911365 17 C 5.184797 4.482953 4.553412 6.620052 13.697030 18 C 5.900348 4.717793 5.056474 6.861016 13.665601 19 C 5.866121 4.240664 4.605395 6.137523 12.895296 20 C 5.215634 3.514260 3.595240 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301928 10.508401 9.462063 3.719419 4.831976 27 C 12.620210 11.729124 10.728539 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182518 10.905689 10.120754 4.213867 3.512525 30 C 10.813792 9.585573 8.770742 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785432 13.146949 35 H 6.747838 5.627424 6.073651 7.770593 14.310372 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147130 10.566956 9.435001 4.079185 5.631210 39 H 13.417766 12.633828 11.585521 5.824472 3.488062 40 H 12.681055 11.251184 10.572444 4.851354 3.494584 41 H 10.218694 8.839062 8.129404 2.461587 5.654825 42 H 4.204201 2.490411 2.050041 4.793422 11.998971 43 H 3.981910 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589397 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195531 5.650441 4.743410 5.855086 24 C 9.039274 7.619399 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509355 10.012570 8.131285 7.303399 8.254857 27 C 12.774095 11.334874 9.365842 8.561147 9.447978 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971217 8.707084 7.933530 8.578063 30 C 10.736696 9.601394 7.367133 6.560580 7.248411 31 C 14.413015 13.184205 10.998362 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067667 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689704 6.816542 38 H 11.481282 9.846270 8.173427 7.352793 8.398450 39 H 13.641699 12.119755 10.246306 9.451097 10.383326 40 H 12.469286 11.511965 9.159496 8.424864 8.945172 41 H 10.031183 9.057581 6.731263 5.943816 6.505299 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993474 22 C 4.496929 5.669807 6.089220 5.470136 4.288867 23 C 6.443188 7.632937 8.229559 7.774557 6.664530 24 C 6.548689 7.633809 7.999288 7.380097 6.304283 25 C 7.851818 8.847345 9.090758 8.413259 7.412850 26 C 8.979901 10.010931 10.346698 9.736209 8.728453 27 C 10.203102 11.171027 11.414686 10.762289 9.809441 28 C 10.436159 11.302924 11.375514 10.633685 9.759845 29 C 9.488976 10.292182 10.250907 9.440881 8.607174 30 C 8.163724 9.024853 9.053236 8.259841 7.358775 31 C 11.795117 12.613642 12.624017 11.864159 11.041691 32 H 5.005561 5.248925 5.513555 5.407298 5.112090 33 H 4.298771 5.443532 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861631 3.898282 2.685515 37 H 7.298822 8.492480 9.167835 8.784354 7.692202 38 H 9.029282 10.128569 10.602682 10.077392 9.028756 39 H 11.088517 12.080352 12.383963 11.772523 10.809199 40 H 9.900604 10.605994 10.423792 9.553114 8.808432 41 H 7.490977 8.284589 8.200095 7.335859 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644907 7.241356 8.686907 34 H 3.877925 4.602573 6.254225 6.589411 7.958677 35 H 6.017404 7.071569 9.156895 8.892206 9.919480 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766175 4.061771 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240924 5.406960 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762913 13.980270 12.975094 11.647436 33 H 9.542528 10.893596 11.451542 10.755937 9.386307 34 H 8.972983 10.252525 10.626293 9.791795 8.445584 35 H 11.171563 12.191693 12.097091 10.955530 9.814588 36 H 6.257557 7.326546 7.312980 6.216655 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324861 9.473228 9.583813 8.563342 7.278410 43 H 7.728786 8.978039 9.337702 8.526205 7.202055 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012835 5.207629 3.827118 0.000000 35 H 13.300732 6.174463 7.348741 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001215 10.079050 38 H 4.580096 12.516864 9.272428 8.892850 11.458201 39 H 2.671814 14.649749 11.612890 11.070311 13.162561 40 H 2.675402 13.315044 11.383885 10.304210 11.068621 41 H 4.599145 10.896245 8.953759 7.886459 8.948025 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223464 0.000000 39 H 8.329294 4.671250 2.453895 0.000000 40 H 6.537292 6.331608 4.959600 4.303347 0.000000 41 H 4.105426 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496519 10.406144 8.900092 43 H 3.322580 6.073736 7.688790 9.800078 9.057593 41 42 43 41 H 0.000000 42 H 6.537945 0.000000 43 H 6.687905 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350501641 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000011 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2515. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2629 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 19. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2174 412. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000405 -0.000000030 -0.000000128 2 9 -0.000000743 -0.000000144 0.000000396 3 9 -0.000000575 0.000000136 -0.000000061 4 8 -0.000000040 0.000000129 -0.000000110 5 1 -0.000000107 -0.000000023 0.000000027 6 7 -0.000000572 0.000000450 -0.000000449 7 7 -0.000000731 0.000000389 -0.000000405 8 7 -0.000000414 0.000000369 -0.000000379 9 7 0.000000263 0.000000076 0.000000039 10 7 0.000001123 -0.000000412 0.000000383 11 6 -0.000000770 0.000000438 -0.000000435 12 6 -0.000000441 0.000000377 -0.000000446 13 6 -0.000000322 0.000000286 -0.000000341 14 6 -0.000000191 0.000000135 -0.000000200 15 6 -0.000000531 0.000000091 -0.000000033 16 6 -0.000000514 -0.000000034 0.000000147 17 6 -0.000000689 0.000000019 0.000000269 18 6 -0.000000779 0.000000085 0.000000425 19 6 -0.000000906 -0.000000574 0.000000091 20 6 -0.000000746 0.000000196 -0.000000048 21 6 -0.000000048 0.000000070 -0.000000144 22 6 0.000000122 -0.000000071 -0.000000000 23 6 0.000000569 -0.000000147 0.000000086 24 6 0.000000477 -0.000000164 0.000000111 25 6 0.000000632 -0.000000161 0.000000143 26 6 0.000000880 -0.000000230 0.000000172 27 6 0.000001019 -0.000000259 0.000000209 28 6 0.000000881 -0.000000292 0.000000279 29 6 0.000000621 -0.000000273 0.000000261 30 6 0.000000509 -0.000000178 0.000000177 31 6 0.000001040 -0.000000392 0.000000248 32 1 -0.000000963 0.000000475 -0.000000447 33 1 -0.000000215 0.000000350 -0.000000423 34 1 -0.000000395 -0.000000031 0.000000114 35 1 -0.000000981 -0.000000239 0.000000448 36 1 -0.000000192 0.000000096 -0.000000018 37 1 0.000000765 -0.000000178 0.000000068 38 1 0.000001010 -0.000000227 0.000000088 39 1 0.000001229 -0.000000315 0.000000207 40 1 0.000000526 -0.000000280 0.000000270 41 1 0.000000303 -0.000000161 0.000000140 42 1 -0.000000397 0.000000321 -0.000000336 43 1 -0.000000112 0.000000327 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001229 RMS 0.000000436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000047 Search for a local minimum. Step number 199 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 Trust test= 0.00D+00 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.80422685D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 -0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10561 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00004 0.00004 -3.06303 D80 0.07792 0.00000 0.00000 0.00004 0.00004 0.07796 D81 0.09101 0.00000 0.00000 0.00005 0.00005 0.09106 D82 -3.05119 0.00000 0.00000 0.00004 0.00004 -3.05114 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.710324D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184789 5.343185 7.723523 2 9 0 -0.332770 7.422859 1.451158 3 9 0 2.956467 10.172030 4.812077 4 8 0 2.719882 5.928275 5.038330 5 1 0 1.770015 5.751503 5.008540 6 7 0 5.165561 6.084190 1.616191 7 7 0 4.921306 8.146233 2.518981 8 7 0 4.750160 7.190517 3.460051 9 7 0 1.883254 7.714276 8.752760 10 7 0 -0.100700 9.169685 15.948714 11 6 0 5.167461 7.431742 1.436026 12 6 0 4.895164 5.971167 2.902126 13 6 0 4.418458 7.541073 4.817354 14 6 0 2.919763 7.320820 5.137692 15 6 0 2.017160 8.107181 4.122113 16 6 0 1.204390 7.406628 3.225041 17 6 0 0.443669 8.112392 2.303400 18 6 0 0.410602 9.510714 2.296932 19 6 0 1.250642 10.169620 3.163456 20 6 0 2.056189 9.500041 4.038300 21 6 0 2.568442 7.838158 6.474820 22 6 0 2.205169 7.114602 7.599463 23 6 0 1.744216 5.491289 9.353240 24 6 0 1.633761 6.831453 9.734283 25 6 0 1.264325 7.310650 11.076050 26 6 0 1.086638 6.428560 12.150761 27 6 0 0.735386 6.902414 13.404895 28 6 0 0.556610 8.278246 13.604549 29 6 0 0.734850 9.169360 12.537015 30 6 0 1.085644 8.685210 11.287138 31 6 0 0.194130 8.770667 14.897388 32 1 0 5.361699 7.901440 0.481399 33 1 0 4.795000 5.055288 3.466189 34 1 0 1.195814 6.324235 3.179030 35 1 0 -0.316366 10.018575 1.665160 36 1 0 2.580951 8.914991 6.606244 37 1 0 1.577268 4.609405 9.956268 38 1 0 1.227828 5.360885 12.019517 39 1 0 0.600468 6.214927 14.232804 40 1 0 0.596707 10.233716 12.693937 41 1 0 1.225548 9.366182 10.455127 42 1 0 4.677849 8.588578 4.957670 43 1 0 5.001602 6.923036 5.505286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071471 0.000000 3 F 5.691199 5.447275 0.000000 4 O 2.799806 4.941687 4.256362 0.000000 5 H 2.776670 4.457589 4.581193 0.966635 0.000000 6 N 6.836197 5.661353 5.639524 4.209120 4.811283 7 N 6.514050 5.410067 3.636308 4.014066 4.675817 8 N 5.307631 5.470449 3.732925 2.864655 3.653743 9 N 2.602368 7.636039 4.766689 4.205560 4.229005 10 N 9.355177 14.604260 11.592051 11.725992 11.613396 11 C 7.265742 5.500259 4.878053 4.607348 5.208522 12 C 5.566539 5.616406 5.005369 3.049108 3.775154 13 C 4.273851 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542898 3.622771 2.371065 2.465948 2.529041 16 C 5.045326 2.347293 3.638119 2.787519 2.498046 17 C 6.330698 1.343365 4.104842 4.175088 3.827632 18 C 7.068516 2.372146 3.639330 5.067731 4.830370 19 C 6.705320 3.603312 2.372298 4.864445 4.815999 20 C 5.556694 4.088413 1.364112 3.768031 3.882628 21 C 2.816263 5.816071 2.891753 2.394595 2.672376 22 C 1.775872 6.658664 4.204978 2.869093 2.959777 23 C 1.694703 8.395697 6.633329 4.445371 4.352562 24 C 2.561587 8.533883 6.094023 4.903810 4.849485 25 C 3.994698 9.757143 7.091417 6.362677 6.285009 26 C 4.688753 10.839043 8.447846 7.314672 7.206714 27 C 6.067121 12.012645 9.458335 8.653703 8.537788 28 C 6.771412 12.215875 9.308775 9.142331 9.041469 29 C 6.317567 11.273257 8.100346 8.406858 8.332542 30 C 5.007654 10.017581 6.901958 7.022750 6.963892 31 C 8.196017 13.523879 10.550252 10.566912 10.458876 32 H 8.311785 5.796244 5.449357 5.624784 6.165827 33 H 5.002097 5.996646 5.601131 2.745879 3.466136 34 H 4.753203 2.555208 4.535667 2.436507 2.001208 35 H 8.051013 2.604575 4.542914 6.109634 5.808535 36 H 3.763383 6.106647 2.222654 3.376111 3.635648 37 H 2.427482 9.159731 7.701148 5.218342 5.081492 38 H 4.401324 10.880139 8.836430 7.161363 7.042752 39 H 6.755794 12.872471 10.486157 9.439938 9.309654 40 H 7.151525 11.626045 8.227757 9.036205 8.973974 41 H 4.956441 9.342180 5.957305 6.587407 6.559548 42 H 4.939419 6.225820 2.343433 3.304141 4.062891 43 H 3.918028 6.718728 3.901164 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948118 6.042039 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807345 14.331875 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781254 11.376278 15 C 4.503839 3.317471 2.957682 4.649215 12.061623 16 C 4.475279 3.854997 3.560115 5.577740 12.911370 17 C 5.184797 4.482951 4.553411 6.620057 13.697037 18 C 5.900348 4.717792 5.056473 6.861021 13.665610 19 C 5.866120 4.240662 4.605394 6.137527 12.895303 20 C 5.215635 3.514259 3.595240 5.044304 12.108645 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480511 7.990602 6.830282 2.306854 7.773969 24 C 8.884561 8.037237 7.014759 1.343506 6.862568 25 C 10.305959 9.343187 8.376689 2.437962 5.390933 26 C 11.301918 10.508390 9.462050 3.719417 4.831976 27 C 12.620201 11.729115 10.728529 4.859946 3.508643 28 C 13.029852 11.914606 11.030860 5.061413 2.592649 29 C 12.182524 10.905697 10.120762 4.213869 3.512525 30 C 10.813799 9.585581 8.770751 2.828774 4.834504 31 C 14.433381 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595173 14.025319 34 H 4.273053 4.199361 3.669168 5.785435 13.146953 35 H 6.747837 5.627422 6.073650 7.770599 14.310383 36 H 6.292398 4.772208 4.192589 2.556567 9.723059 37 H 9.198246 8.888475 7.676602 3.343991 7.714994 38 H 11.147112 10.566936 9.434979 4.079182 5.631210 39 H 13.417753 12.633813 11.585505 5.824471 3.488062 40 H 12.681067 11.251199 10.572459 4.851356 3.494584 41 H 10.218707 8.839079 8.129422 2.461590 5.654825 42 H 4.204201 2.490411 2.050041 4.793420 11.998969 43 H 3.981910 3.228107 2.077921 4.571241 11.838332 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348234 3.973241 3.589397 2.570623 1.398610 17 C 4.850756 4.975854 4.737649 3.845886 2.404916 18 C 5.262223 5.745080 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436181 3.846978 2.400048 20 C 4.552988 4.669435 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431361 22 C 6.845707 5.532494 3.580594 2.571670 3.621121 23 C 8.841167 7.195529 5.650438 4.743410 5.855090 24 C 9.039272 7.619397 5.695111 4.798117 5.768095 25 C 10.400923 9.043796 7.012341 6.164793 7.039777 26 C 11.509345 10.012558 8.131270 7.303397 8.254866 27 C 12.774087 11.334864 9.365829 8.561146 9.447986 28 C 13.040302 11.776567 9.626635 8.842445 9.595784 29 C 12.078879 10.971224 8.707093 7.933533 8.578061 30 C 10.736704 9.601401 7.367143 6.560582 7.248408 31 C 14.413015 13.184204 10.998360 10.236347 10.948525 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476451 3.726463 3.814477 2.793124 2.177823 35 H 6.067666 6.713542 6.204265 5.459752 3.890423 36 H 5.968351 5.267084 2.909331 2.193814 2.672326 37 H 9.666933 7.913517 6.563191 5.689705 6.816546 38 H 11.481265 9.846249 8.173401 7.352789 8.398463 39 H 13.641686 12.119740 10.246287 9.451095 10.383338 40 H 12.469299 11.511978 9.159512 8.424868 8.945167 41 H 10.031198 9.057596 6.731284 5.943820 6.505291 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764066 2.371306 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364769 0.000000 21 C 3.550763 4.689415 4.990838 4.258808 2.993474 22 C 4.496932 5.669810 6.089224 5.470139 4.288869 23 C 6.443194 7.632945 8.229567 7.774563 6.664534 24 C 6.548695 7.633816 7.999296 7.380102 6.304287 25 C 7.851824 8.847353 9.090766 8.413266 7.412854 26 C 8.979919 10.010955 10.346720 9.736225 8.728461 27 C 10.203118 11.171049 11.414707 10.762304 9.809449 28 C 10.436164 11.302931 11.375522 10.633692 9.759849 29 C 9.488970 10.292175 10.250900 9.440878 8.607174 30 C 8.163717 9.024844 9.053228 8.259837 7.358774 31 C 11.795122 12.613649 12.624025 11.864166 11.041696 32 H 5.005560 5.248924 5.513554 5.407297 5.112090 33 H 4.298771 5.443532 6.359318 6.229809 5.252068 34 H 1.083405 2.128369 3.398279 3.845808 3.400638 35 H 3.401205 2.149079 1.088826 2.173296 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685516 37 H 7.298829 8.492488 9.167844 8.784360 7.692206 38 H 9.029309 10.128605 10.602716 10.077414 9.028766 39 H 11.088539 12.080383 12.383993 11.772544 10.809209 40 H 9.900590 10.605975 10.423774 9.553105 8.808429 41 H 7.490957 8.284563 8.200071 7.335845 6.471751 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804267 2.433795 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736673 3.022748 2.510185 1.401663 27 C 7.229222 5.992356 4.407371 3.779617 2.422798 28 C 7.421199 6.335052 5.220265 4.269945 2.798287 29 C 6.471814 5.546467 4.968244 3.758878 2.422719 30 C 5.106328 4.161621 3.791412 2.479558 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228426 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664095 5.294520 6.644904 7.241353 8.686904 34 H 3.877925 4.602576 6.254232 6.589416 7.958683 35 H 6.017405 7.071573 9.156904 8.892215 9.919490 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219147 4.854647 2.718951 2.747662 2.166344 39 H 8.166646 6.883727 5.063788 4.656661 3.406818 40 H 6.950098 6.186250 5.913345 4.627141 3.406991 41 H 4.470019 3.766178 4.061769 2.666666 2.147617 42 H 2.704528 3.907150 6.125393 5.930429 7.121785 43 H 2.774475 3.498902 5.240918 5.406954 6.719442 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514772 13.762906 13.980270 12.975101 11.647443 33 H 9.542516 10.893586 11.451540 10.755942 9.386314 34 H 8.973001 10.252541 10.626297 9.791788 8.445576 35 H 11.171591 12.191719 12.097101 10.955522 9.814578 36 H 6.257554 7.326543 7.312981 6.216659 4.919300 37 H 2.892376 4.226071 5.273717 5.306893 4.315679 38 H 1.084938 2.130277 3.387308 3.874960 3.407012 39 H 2.148698 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324843 9.473213 9.583811 8.563354 7.278422 43 H 7.728763 8.978020 9.337699 8.526216 7.202069 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870289 4.163016 0.000000 34 H 12.012839 5.207628 3.827117 0.000000 35 H 13.300742 6.174461 7.348740 4.269267 0.000000 36 H 8.629068 6.802468 5.446032 4.514025 5.833237 37 H 6.606348 10.720660 7.257668 7.001222 10.079059 38 H 4.580096 12.516848 9.272407 8.892878 11.458242 39 H 2.671814 14.649737 11.612874 11.070334 13.162598 40 H 2.675402 13.315057 11.383897 10.304195 11.068600 41 H 4.599145 10.896260 8.953773 7.886439 8.947996 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711541 5.130924 2.772920 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615598 2.223472 0.000000 39 H 8.329290 4.671252 2.453896 0.000000 40 H 6.537298 6.331604 4.959601 4.303347 0.000000 41 H 4.105435 4.795779 4.299968 4.959029 2.482000 42 H 2.687252 7.101648 8.496489 10.406121 8.900114 43 H 3.322581 6.073730 7.688751 9.800049 9.057616 41 42 43 41 H 0.000000 42 H 6.537973 0.000000 43 H 6.687935 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2348868275 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000038 0.000022 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1278 288. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2854 1377. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000003 0.000000044 2 9 -0.000000807 -0.000000230 0.000000307 3 9 -0.000000616 0.000000105 -0.000000064 4 8 -0.000000158 0.000000047 -0.000000117 5 1 0.000000005 0.000000022 0.000000026 6 7 -0.000000645 0.000000398 -0.000000518 7 7 -0.000000631 0.000000380 -0.000000336 8 7 -0.000000543 0.000000352 -0.000000434 9 7 0.000000215 -0.000000235 0.000000136 10 7 0.000001141 -0.000000437 0.000000320 11 6 -0.000000785 0.000000460 -0.000000428 12 6 -0.000000308 0.000000403 -0.000000351 13 6 -0.000000266 0.000000291 -0.000000317 14 6 -0.000000257 0.000000044 -0.000000120 15 6 -0.000000360 -0.000000014 0.000000147 16 6 -0.000000526 -0.000000074 0.000000089 17 6 -0.000000772 -0.000000327 0.000000245 18 6 -0.000000995 -0.000000235 0.000000129 19 6 -0.000000676 0.000000468 0.000000371 20 6 -0.000000533 -0.000000020 0.000000109 21 6 -0.000000138 0.000000069 0.000000058 22 6 0.000000193 0.000000010 0.000000002 23 6 0.000000612 0.000000045 -0.000000017 24 6 0.000000504 -0.000000089 0.000000004 25 6 0.000000641 -0.000000212 0.000000085 26 6 0.000000928 -0.000000185 -0.000000010 27 6 0.000001034 -0.000000472 0.000000139 28 6 0.000000930 -0.000000357 0.000000113 29 6 0.000000684 -0.000000151 0.000000072 30 6 0.000000526 -0.000000305 0.000000133 31 6 0.000000929 -0.000000245 0.000000636 32 1 -0.000000972 0.000000482 -0.000000472 33 1 -0.000000211 0.000000374 -0.000000432 34 1 -0.000000406 -0.000000052 0.000000131 35 1 -0.000001125 -0.000000118 0.000000335 36 1 -0.000000203 0.000000040 -0.000000052 37 1 0.000000799 -0.000000028 -0.000000043 38 1 0.000000950 -0.000000150 0.000000112 39 1 0.000001178 -0.000000316 0.000000232 40 1 0.000000556 -0.000000255 0.000000310 41 1 0.000000332 -0.000000180 0.000000224 42 1 -0.000000397 0.000000327 -0.000000353 43 1 -0.000000152 0.000000373 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001178 RMS 0.000000438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000477 RMS 0.000000067 Search for a local minimum. Step number 200 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -3.18D-12 DEPred=-6.71D-12 R= 4.74D-01 Trust test= 4.74D-01 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-4.42893622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 -0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10775 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40450 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00001 -0.00001 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01212 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00001 -0.00001 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00001 -0.00001 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00001 -0.00001 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89376 D51 -3.10561 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 -0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 -0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00001 -0.00001 0.00676 D79 -3.06303 -0.00000 0.00000 -0.00008 -0.00008 -3.06311 D80 0.07796 -0.00000 0.00000 -0.00008 -0.00008 0.07788 D81 0.09106 -0.00000 0.00000 -0.00009 -0.00009 0.09097 D82 -3.05114 -0.00000 0.00000 -0.00009 -0.00009 -3.05123 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13939 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00001 0.00001 3.13323 D94 -0.00584 0.00000 0.00000 0.00001 0.00001 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.321246D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184813 5.343187 7.723527 2 9 0 -0.332781 7.422814 1.451176 3 9 0 2.956443 10.172031 4.812071 4 8 0 2.719908 5.928275 5.038335 5 1 0 1.770043 5.751492 5.008546 6 7 0 5.165569 6.084212 1.616185 7 7 0 4.921296 8.146254 2.518973 8 7 0 4.750164 7.190537 3.460045 9 7 0 1.883261 7.714276 8.752760 10 7 0 -0.100706 9.169690 15.948709 11 6 0 5.167453 7.431763 1.436018 12 6 0 4.895181 5.971188 2.902122 13 6 0 4.418464 7.541092 4.817349 14 6 0 2.919773 7.320822 5.137693 15 6 0 2.017157 8.107170 4.122117 16 6 0 1.204389 7.406605 3.225051 17 6 0 0.443655 8.112358 2.303412 18 6 0 0.410572 9.510680 2.296942 19 6 0 1.250608 10.169600 3.163460 20 6 0 2.056169 9.500031 4.038300 21 6 0 2.568450 7.838159 6.474821 22 6 0 2.205182 7.114602 7.599465 23 6 0 1.744234 5.491290 9.353242 24 6 0 1.633767 6.831453 9.734283 25 6 0 1.264326 7.310651 11.076048 26 6 0 1.086543 6.428553 12.150736 27 6 0 0.735288 6.902408 13.404870 28 6 0 0.556607 8.278249 13.604546 29 6 0 0.734942 9.169371 12.537034 30 6 0 1.085737 8.685219 11.287157 31 6 0 0.194125 8.770672 14.897384 32 1 0 5.361681 7.901462 0.481389 33 1 0 4.795030 5.055310 3.466188 34 1 0 1.195825 6.324212 3.179043 35 1 0 -0.316407 10.018532 1.665174 36 1 0 2.580950 8.914993 6.606242 37 1 0 1.577297 4.609405 9.956271 38 1 0 1.227650 5.360869 12.019476 39 1 0 0.600293 6.214914 14.232761 40 1 0 0.596872 10.233734 12.693972 41 1 0 1.225713 9.366197 10.455164 42 1 0 4.677843 8.588601 4.957662 43 1 0 5.001619 6.923065 5.505280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071458 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776665 4.457585 4.581192 0.966635 0.000000 6 N 6.836201 5.661355 5.639521 4.209120 4.811280 7 N 6.514055 5.410072 3.636306 4.014066 4.675816 8 N 5.307636 5.470452 3.732924 2.864655 3.653742 9 N 2.602368 7.636028 4.766688 4.205559 4.229005 10 N 9.355178 14.604243 11.592047 11.725993 11.613396 11 C 7.265746 5.500263 4.878050 4.607347 5.208519 12 C 5.566545 5.616409 5.005367 3.049109 3.775153 13 C 4.273857 5.824040 3.009879 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542892 3.622772 2.371065 2.465948 2.529039 16 C 5.045316 2.347293 3.638119 2.787519 2.498043 17 C 6.330686 1.343365 4.104842 4.175087 3.827629 18 C 7.068505 2.372146 3.639330 5.067731 4.830368 19 C 6.705312 3.603313 2.372298 4.864446 4.815997 20 C 5.556689 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816069 2.891752 2.394596 2.672377 22 C 1.775872 6.658656 4.204976 2.869094 2.959777 23 C 1.694703 8.395679 6.633327 4.445370 4.352558 24 C 2.561587 8.533866 6.094022 4.903810 4.849482 25 C 3.994698 9.757125 7.091415 6.362677 6.285007 26 C 4.688753 10.838987 8.447849 7.314671 7.206697 27 C 6.067121 12.012593 9.458338 8.653701 8.537774 28 C 6.771413 12.215858 9.308772 9.142331 9.041469 29 C 6.317568 11.273275 8.100336 8.406859 8.332555 30 C 5.007655 10.017604 6.901948 7.022751 6.963906 31 C 8.196019 13.523862 10.550248 10.566912 10.458876 32 H 8.311788 5.796247 5.449355 5.624784 6.165824 33 H 5.002104 5.996649 5.601129 2.745879 3.466134 34 H 4.753193 2.555208 4.535667 2.436507 2.001204 35 H 8.051000 2.604575 4.542915 6.109634 5.808531 36 H 3.763383 6.106647 2.222654 3.376111 3.635650 37 H 2.427480 9.159712 7.701146 5.218340 5.081486 38 H 4.401324 10.880052 8.836441 7.161362 7.042721 39 H 6.755793 12.872395 10.486162 9.439936 9.309631 40 H 7.151527 11.626091 8.227742 9.036207 8.973996 41 H 4.956443 9.342239 5.957289 6.587409 6.559576 42 H 4.939425 6.225822 2.343431 3.304142 4.062891 43 H 3.918039 6.718730 3.901162 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022554 6.948120 6.042042 0.000000 10 N 15.578032 14.374483 13.543069 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024990 15.536799 12 C 1.318908 2.208709 1.348747 6.807348 14.331879 13 C 3.595569 2.429320 1.440551 4.684518 12.123631 14 C 4.355895 3.397812 2.486324 3.781254 11.376278 15 C 4.503838 3.317472 2.957682 4.649210 12.061616 16 C 4.475279 3.855000 3.560117 5.577732 12.911360 17 C 5.184798 4.482954 4.553414 6.620048 13.697023 18 C 5.900349 4.717795 5.056475 6.861011 13.665593 19 C 5.866121 4.240665 4.605396 6.137520 12.895289 20 C 5.215633 3.514260 3.595240 5.044299 12.108637 21 C 5.781669 4.612975 3.777322 2.381983 9.932368 22 C 6.754645 5.852604 4.859783 1.339154 8.902269 23 C 8.480516 7.990607 6.830288 2.306853 7.773971 24 C 8.884565 8.037241 7.014765 1.343506 6.862569 25 C 10.305963 9.343190 8.376694 2.437962 5.390934 26 C 11.301938 10.508411 9.462075 3.719420 4.831976 27 C 12.620219 11.729133 10.728550 4.859948 3.508643 28 C 13.029855 11.914607 11.030863 5.061413 2.592649 29 C 12.182512 10.905681 10.120747 4.213866 3.512526 30 C 10.813786 9.585565 8.770734 2.828770 4.834504 31 C 14.433384 13.265033 12.412374 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595177 14.025324 34 H 4.273055 4.199365 3.669171 5.785428 13.146944 35 H 6.747840 5.627426 6.073653 7.770587 14.310362 36 H 6.292396 4.772206 4.192588 2.556567 9.723057 37 H 9.198249 8.888478 7.676606 3.343991 7.714999 38 H 11.147147 10.566974 9.435022 4.079188 5.631210 39 H 13.417780 12.633842 11.585537 5.824473 3.488063 40 H 12.681045 11.251170 10.572431 4.851352 3.494585 41 H 10.218681 8.839046 8.129388 2.461583 5.654825 42 H 4.204201 2.490410 2.050041 4.793424 11.998972 43 H 3.981911 3.228107 2.077921 4.571247 11.838339 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332063 3.274374 1.548294 0.000000 15 C 4.194719 3.786004 2.563214 1.569858 0.000000 16 C 4.348236 3.973242 3.589398 2.570623 1.398610 17 C 4.850758 4.975857 4.737650 3.845886 2.404916 18 C 5.262225 5.745082 5.127858 4.377378 2.807529 19 C 5.081484 5.565777 4.436182 3.846978 2.400049 20 C 4.552987 4.669435 3.166196 2.589098 1.395926 21 C 5.684145 4.654400 2.501602 1.476136 2.431359 22 C 6.845708 5.532496 3.580597 2.571670 3.621117 23 C 8.841171 7.195535 5.650445 4.743410 5.855082 24 C 9.039276 7.619403 5.695117 4.798118 5.768089 25 C 10.400926 9.043801 7.012347 6.164793 7.039770 26 C 11.509364 10.012581 8.131298 7.303400 8.254849 27 C 12.774104 11.334884 9.365854 8.561148 9.447970 28 C 13.040304 11.776572 9.626639 8.842445 9.595777 29 C 12.078866 10.971212 8.707075 7.933528 8.578064 30 C 10.736690 9.601387 7.367124 6.560578 7.248413 31 C 14.413016 13.184208 10.998364 10.236347 10.948519 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476454 3.726466 3.814479 2.793124 2.177823 35 H 6.067669 6.713545 6.204266 5.459752 3.890423 36 H 5.968349 5.267083 2.909330 2.193814 2.672325 37 H 9.666936 7.913522 6.563196 5.689703 6.816538 38 H 11.481299 9.846289 8.173451 7.352798 8.398438 39 H 13.641712 12.119771 10.246324 9.451099 10.383316 40 H 12.469274 11.511954 9.159480 8.424861 8.945177 41 H 10.031169 9.057567 6.731243 5.943812 6.505307 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401944 2.745118 2.395920 1.364770 0.000000 21 C 3.550761 4.689413 4.990835 4.258806 2.993473 22 C 4.496926 5.669803 6.089217 5.470133 4.288865 23 C 6.443182 7.632929 8.229552 7.774552 6.664527 24 C 6.548684 7.633802 7.999281 7.380091 6.304280 25 C 7.851812 8.847337 9.090749 8.413253 7.412847 26 C 8.979885 10.010909 10.346676 9.736195 8.728446 27 C 10.203087 11.171007 11.414665 10.762275 9.809434 28 C 10.436153 11.302916 11.375505 10.633679 9.759841 29 C 9.488980 10.292188 10.250912 9.440882 8.607174 30 C 8.163730 9.024861 9.053242 8.259844 7.358776 31 C 11.795112 12.613634 12.624008 11.864153 11.041688 32 H 5.005561 5.248926 5.513556 5.407298 5.112089 33 H 4.298772 5.443534 6.359319 6.229810 5.252068 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898281 2.685515 37 H 7.298816 8.492472 9.167828 8.784349 7.692199 38 H 9.029257 10.128536 10.602651 10.077372 9.028747 39 H 11.088495 12.080323 12.383934 11.772505 10.809190 40 H 9.900616 10.606010 10.423807 9.553122 8.808435 41 H 7.490994 8.284611 8.200117 7.335872 6.471762 42 H 4.057578 5.019980 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169838 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606976 2.551166 1.471887 0.000000 26 C 6.033163 4.736675 3.022746 2.510186 1.401663 27 C 7.229225 5.992357 4.407370 3.779618 2.422799 28 C 7.421198 6.335052 5.220267 4.269945 2.798288 29 C 6.471809 5.546465 4.968247 3.758878 2.422719 30 C 5.106323 4.161619 3.791415 2.479557 1.402105 31 C 8.800373 7.748970 6.625307 5.700066 4.228427 32 H 6.612667 7.826214 9.879506 10.032861 11.374717 33 H 4.664095 5.294523 6.644911 7.241359 8.686911 34 H 3.877924 4.602570 6.254219 6.589405 7.958671 35 H 6.017402 7.071565 9.156886 8.892197 9.919470 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496397 1.081311 2.233823 2.940847 38 H 6.219157 4.854652 2.718947 2.747663 2.166344 39 H 8.166652 6.883729 5.063787 4.656661 3.406818 40 H 6.950089 6.186247 5.913349 4.627141 3.406991 41 H 4.470008 3.766173 4.061773 2.666666 2.147617 42 H 2.704528 3.907153 6.125400 5.930437 7.121791 43 H 2.774476 3.498907 5.240930 5.406966 6.719452 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427398 1.401957 0.000000 30 C 2.416259 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451707 1.430141 2.454118 3.719679 32 H 12.514789 13.762920 13.980270 12.975087 11.647429 33 H 9.542540 10.893607 11.451545 10.755932 9.386302 34 H 8.972966 10.252509 10.626287 9.791800 8.445590 35 H 11.171537 12.191667 12.097080 10.955535 9.814596 36 H 6.257560 7.326548 7.312979 6.216651 4.919291 37 H 2.892372 4.226071 5.273721 5.306900 4.315686 38 H 1.084937 2.130276 3.387308 3.874959 3.407012 39 H 2.148699 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394714 3.874472 3.398520 2.147971 1.084222 42 H 8.324877 9.473242 9.583815 8.563332 7.278398 43 H 7.728807 8.978058 9.337707 8.526194 7.202043 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870295 4.163016 0.000000 34 H 12.012830 5.207630 3.827120 0.000000 35 H 13.300721 6.174464 7.348742 4.269267 0.000000 36 H 8.629067 6.802466 5.446031 4.514025 5.833235 37 H 6.606353 10.720662 7.257674 7.001208 10.079041 38 H 4.580096 12.516879 9.272449 8.892823 11.458163 39 H 2.671814 14.649761 11.612907 11.070289 13.162526 40 H 2.675403 13.315032 11.383875 10.304222 11.068639 41 H 4.599146 10.896232 8.953746 7.886476 8.948050 42 H 10.905730 4.580045 3.836974 4.518340 6.150424 43 H 10.711548 5.130925 2.772920 4.500453 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615611 2.223458 0.000000 39 H 8.329298 4.671248 2.453895 0.000000 40 H 6.537285 6.331613 4.959600 4.303347 0.000000 41 H 4.105417 4.795787 4.299968 4.959029 2.482000 42 H 2.687250 7.101654 8.496546 10.406165 8.900073 43 H 3.322579 6.073741 7.688826 9.800105 9.057573 41 42 43 41 H 0.000000 42 H 6.537920 0.000000 43 H 6.687878 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156146 0.0582935 0.0551797 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2351434972 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000073 -0.000043 0.000024 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1232. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2315 2136. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1232. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2520 1731. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000423 0.000000003 -0.000000051 2 9 -0.000000755 -0.000000147 0.000000382 3 9 -0.000000571 0.000000167 -0.000000069 4 8 -0.000000047 0.000000181 -0.000000080 5 1 -0.000000097 -0.000000025 0.000000008 6 7 -0.000000470 0.000000459 -0.000000436 7 7 -0.000000842 0.000000333 -0.000000396 8 7 -0.000000291 0.000000400 -0.000000327 9 7 0.000000287 -0.000000029 -0.000000011 10 7 0.000001128 -0.000000421 0.000000361 11 6 -0.000000762 0.000000442 -0.000000470 12 6 -0.000000612 0.000000394 -0.000000432 13 6 -0.000000248 0.000000300 -0.000000336 14 6 -0.000000212 0.000000048 -0.000000080 15 6 -0.000000576 0.000000074 -0.000000075 16 6 -0.000000478 0.000000014 0.000000203 17 6 -0.000000695 -0.000000030 0.000000284 18 6 -0.000000897 -0.000000188 0.000000317 19 6 -0.000000917 -0.000000013 0.000000050 20 6 -0.000000634 -0.000000104 0.000000097 21 6 -0.000000081 0.000000034 -0.000000040 22 6 0.000000108 0.000000029 -0.000000102 23 6 0.000000556 -0.000000193 0.000000038 24 6 0.000000507 -0.000000069 0.000000024 25 6 0.000000636 -0.000000169 0.000000170 26 6 0.000000841 -0.000000208 0.000000236 27 6 0.000001005 -0.000000129 0.000000230 28 6 0.000000867 -0.000000270 0.000000327 29 6 0.000000598 -0.000000369 0.000000368 30 6 0.000000509 -0.000000147 0.000000228 31 6 0.000001097 -0.000000469 0.000000047 32 1 -0.000000950 0.000000482 -0.000000462 33 1 -0.000000213 0.000000343 -0.000000439 34 1 -0.000000384 -0.000000012 0.000000086 35 1 -0.000000982 -0.000000192 0.000000426 36 1 -0.000000171 0.000000021 -0.000000037 37 1 0.000000767 -0.000000169 0.000000065 38 1 0.000001010 -0.000000223 0.000000088 39 1 0.000001233 -0.000000292 0.000000171 40 1 0.000000537 -0.000000319 0.000000259 41 1 0.000000303 -0.000000168 0.000000140 42 1 -0.000000402 0.000000298 -0.000000339 43 1 -0.000000124 0.000000336 -0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001233 RMS 0.000000434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000040 Search for a local minimum. Step number 201 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -2.36D-11 DEPred=-2.32D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.53478575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12280 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00008 A53 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00281 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01212 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10804 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94749 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20700 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89376 0.00000 0.00000 0.00000 0.00000 -0.89376 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06311 0.00000 0.00000 0.00003 0.00003 -3.06308 D80 0.07788 0.00000 0.00000 0.00003 0.00003 0.07791 D81 0.09097 0.00000 0.00000 0.00003 0.00003 0.09100 D82 -3.05123 0.00000 0.00000 0.00003 0.00003 -3.05119 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13939 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13323 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.295091D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184803 5.343185 7.723526 2 9 0 -0.332776 7.422831 1.451168 3 9 0 2.956452 10.172030 4.812075 4 8 0 2.719898 5.928274 5.038334 5 1 0 1.770032 5.751495 5.008542 6 7 0 5.165566 6.084205 1.616186 7 7 0 4.921299 8.146247 2.518977 8 7 0 4.750162 7.190530 3.460047 9 7 0 1.883258 7.714275 8.752760 10 7 0 -0.100703 9.169689 15.948711 11 6 0 5.167457 7.431758 1.436021 12 6 0 4.895173 5.971181 2.902122 13 6 0 4.418462 7.541084 4.817351 14 6 0 2.919769 7.320820 5.137693 15 6 0 2.017158 8.107173 4.122116 16 6 0 1.204389 7.406613 3.225047 17 6 0 0.443661 8.112371 2.303407 18 6 0 0.410584 9.510693 2.296938 19 6 0 1.250622 10.169608 3.163459 20 6 0 2.056177 9.500034 4.038301 21 6 0 2.568447 7.838158 6.474821 22 6 0 2.205177 7.114601 7.599464 23 6 0 1.744226 5.491289 9.353242 24 6 0 1.633764 6.831452 9.734283 25 6 0 1.264325 7.310650 11.076049 26 6 0 1.086580 6.428556 12.150746 27 6 0 0.735326 6.902411 13.404880 28 6 0 0.556609 8.278249 13.604547 29 6 0 0.734906 9.169367 12.537027 30 6 0 1.085701 8.685215 11.287149 31 6 0 0.194128 8.770671 14.897385 32 1 0 5.361689 7.901457 0.481394 33 1 0 4.795017 5.055302 3.466186 34 1 0 1.195821 6.324220 3.179037 35 1 0 -0.316390 10.018548 1.665168 36 1 0 2.580952 8.914991 6.606243 37 1 0 1.577284 4.609405 9.956271 38 1 0 1.227719 5.360876 12.019493 39 1 0 0.600362 6.214921 14.232778 40 1 0 0.596808 10.233728 12.693958 41 1 0 1.225648 9.366191 10.455149 42 1 0 4.677846 8.588591 4.957666 43 1 0 5.001613 6.923052 5.505282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836202 5.661353 5.639521 4.209121 4.811281 7 N 6.514054 5.410069 3.636306 4.014067 4.675816 8 N 5.307635 5.470449 3.732924 2.864655 3.653742 9 N 2.602368 7.636032 4.766688 4.205559 4.229006 10 N 9.355178 14.604250 11.592047 11.725992 11.613397 11 C 7.265746 5.500261 4.878050 4.607349 5.208520 12 C 5.566544 5.616405 5.005366 3.049109 3.775153 13 C 4.273855 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498043 17 C 6.330691 1.343365 4.104842 4.175088 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830368 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891753 2.394595 2.672377 22 C 1.775872 6.658659 4.204976 2.869093 2.959778 23 C 1.694703 8.395687 6.633327 4.445371 4.352561 24 C 2.561587 8.533873 6.094022 4.903810 4.849485 25 C 3.994698 9.757133 7.091415 6.362677 6.285009 26 C 4.688753 10.839009 8.447847 7.314672 7.206705 27 C 6.067121 12.012614 9.458336 8.653702 8.537781 28 C 6.771413 12.215865 9.308772 9.142331 9.041470 29 C 6.317567 11.273268 8.100339 8.406858 8.332551 30 C 5.007655 10.017595 6.901951 7.022750 6.963902 31 C 8.196018 13.523869 10.550248 10.566912 10.458877 32 H 8.311789 5.796246 5.449354 5.624786 6.165826 33 H 5.002103 5.996644 5.601129 2.745879 3.466134 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106648 2.222654 3.376111 3.635649 37 H 2.427481 9.159720 7.701147 5.218341 5.081490 38 H 4.401324 10.880087 8.836436 7.161363 7.042735 39 H 6.755793 12.872426 10.486159 9.439937 9.309641 40 H 7.151526 11.626073 8.227747 9.036206 8.973989 41 H 4.956442 9.342216 5.957294 6.587408 6.559566 42 H 4.939423 6.225821 2.343432 3.304141 4.062891 43 H 3.918035 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022554 6.948119 6.042041 0.000000 10 N 15.578032 14.374481 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348747 6.807348 14.331878 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355896 3.397812 2.486324 3.781253 11.376277 15 C 4.503838 3.317472 2.957682 4.649212 12.061618 16 C 4.475278 3.854998 3.560115 5.577735 12.911364 17 C 5.184796 4.482952 4.553412 6.620051 13.697028 18 C 5.900347 4.717792 5.056473 6.861015 13.665599 19 C 5.866119 4.240663 4.605394 6.137523 12.895294 20 C 5.215633 3.514258 3.595239 5.044301 12.108639 21 C 5.781670 4.612975 3.777322 2.381983 9.932368 22 C 6.754645 5.852603 4.859782 1.339154 8.902269 23 C 8.480516 7.990606 6.830286 2.306854 7.773970 24 C 8.884565 8.037239 7.014763 1.343506 6.862569 25 C 10.305962 9.343188 8.376692 2.437962 5.390933 26 C 11.301932 10.508402 9.462066 3.719419 4.831975 27 C 12.620213 11.729126 10.728542 4.859947 3.508643 28 C 13.029855 11.914606 11.030861 5.061413 2.592649 29 C 12.182517 10.905686 10.120752 4.213867 3.512525 30 C 10.813791 9.585570 8.770741 2.828772 4.834504 31 C 14.433383 13.265031 12.412372 6.459531 1.162509 32 H 2.151423 2.098955 3.122781 8.974967 16.452478 33 H 2.149057 3.235289 2.135708 6.595176 14.025323 34 H 4.273053 4.199363 3.669169 5.785431 13.146948 35 H 6.747836 5.627423 6.073650 7.770592 14.310370 36 H 6.292396 4.772205 4.192588 2.556567 9.723058 37 H 9.198250 8.888477 7.676606 3.343991 7.714997 38 H 11.147136 10.566959 9.435006 4.079186 5.631210 39 H 13.417771 12.633830 11.585525 5.824473 3.488062 40 H 12.681053 11.251180 10.572441 4.851354 3.494584 41 H 10.218691 8.839058 8.129401 2.461586 5.654824 42 H 4.204201 2.490410 2.050041 4.793422 11.998970 43 H 3.981910 3.228107 2.077921 4.571246 11.838337 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521894 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563215 1.569859 0.000000 16 C 4.348235 3.973240 3.589398 2.570623 1.398610 17 C 4.850756 4.975853 4.737650 3.845886 2.404916 18 C 5.262223 5.745079 5.127858 4.377378 2.807529 19 C 5.081482 5.565774 4.436182 3.846979 2.400049 20 C 4.552987 4.669433 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845708 5.532496 3.580596 2.571670 3.621119 23 C 8.841171 7.195534 5.650442 4.743410 5.855085 24 C 9.039275 7.619401 5.695115 4.798117 5.768091 25 C 10.400925 9.043800 7.012344 6.164793 7.039772 26 C 11.509357 10.012573 8.131288 7.303399 8.254856 27 C 12.774097 11.334877 9.365844 8.561147 9.447976 28 C 13.040303 11.776571 9.626637 8.842445 9.595779 29 C 12.078870 10.971217 8.707082 7.933530 8.578062 30 C 10.736695 9.601393 7.367131 6.560579 7.248411 31 C 14.413015 13.184207 10.998362 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476453 3.726463 3.814478 2.793124 2.177823 35 H 6.067666 6.713541 6.204265 5.459752 3.890423 36 H 5.968349 5.267082 2.909330 2.193814 2.672325 37 H 9.666937 7.913522 6.563195 5.689704 6.816542 38 H 11.481287 9.846275 8.173432 7.352794 8.398448 39 H 13.641702 12.119760 10.246310 9.451098 10.383325 40 H 12.469282 11.511963 9.159492 8.424863 8.945172 41 H 10.031179 9.057579 6.731259 5.943815 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258808 2.993474 22 C 4.496929 5.669806 6.089219 5.470135 4.288866 23 C 6.443187 7.632936 8.229558 7.774556 6.664529 24 C 6.548688 7.633807 7.999287 7.380095 6.304282 25 C 7.851817 8.847344 9.090756 8.413258 7.412849 26 C 8.979899 10.010928 10.346694 9.736206 8.728452 27 C 10.203099 11.171024 11.414682 10.762287 9.809439 28 C 10.436158 11.302922 11.375512 10.633684 9.759843 29 C 9.488976 10.292183 10.250907 9.440880 8.607174 30 C 8.163725 9.024854 9.053237 8.259841 7.358775 31 C 11.795116 12.613640 12.624015 11.864158 11.041690 32 H 5.005561 5.248925 5.513554 5.407296 5.112088 33 H 4.298769 5.443530 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298822 8.492479 9.167834 8.784353 7.692201 38 H 9.029278 10.128563 10.602677 10.077389 9.028754 39 H 11.088513 12.080347 12.383958 11.772520 10.809197 40 H 9.900606 10.605996 10.423794 9.553115 8.808432 41 H 7.490979 8.284592 8.200099 7.335861 6.471757 42 H 4.057578 5.019980 5.112658 4.179074 2.923886 43 H 4.455581 5.695736 6.169838 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471810 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826215 9.879506 10.032861 11.374716 33 H 4.664095 5.294523 6.644911 7.241358 8.686910 34 H 3.877925 4.602573 6.254225 6.589410 7.958677 35 H 6.017404 7.071568 9.156893 8.892204 9.919478 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940846 38 H 6.219153 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063788 4.656661 3.406818 40 H 6.950092 6.186248 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907151 6.125397 5.930433 7.121788 43 H 2.774476 3.498906 5.240926 5.406962 6.719449 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514783 13.762915 13.980269 12.975092 11.647434 33 H 9.542533 10.893601 11.451545 10.755937 9.386308 34 H 8.972981 10.252523 10.626292 9.791796 8.445586 35 H 11.171559 12.191688 12.097089 10.955530 9.814589 36 H 6.257557 7.326546 7.312979 6.216654 4.919294 37 H 2.892374 4.226071 5.273720 5.306897 4.315684 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324863 9.473230 9.583812 8.563339 7.278406 43 H 7.728791 8.978044 9.337704 8.526204 7.202054 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870294 4.163016 0.000000 34 H 12.012835 5.207630 3.827116 0.000000 35 H 13.300729 6.174462 7.348738 4.269267 0.000000 36 H 8.629067 6.802465 5.446031 4.514025 5.833237 37 H 6.606351 10.720663 7.257674 7.001215 10.079049 38 H 4.580096 12.516868 9.272435 8.892846 11.458195 39 H 2.671814 14.649752 11.612896 11.070308 13.162555 40 H 2.675402 13.315041 11.383885 10.304212 11.068624 41 H 4.599145 10.896242 8.953758 7.886462 8.948029 42 H 10.905727 4.580045 3.836975 4.518339 6.150424 43 H 10.711545 5.130924 2.772920 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615606 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537290 6.331609 4.959600 4.303346 0.000000 41 H 4.105424 4.795784 4.299968 4.959029 2.482000 42 H 2.687249 7.101651 8.496523 10.406147 8.900087 43 H 3.322580 6.073738 7.688798 9.800084 9.057590 41 42 43 41 H 0.000000 42 H 6.537940 0.000000 43 H 6.687901 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350789030 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2854 1377. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2600 1226. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000342 -0.000000014 -0.000000054 2 9 -0.000000783 -0.000000201 0.000000344 3 9 -0.000000612 0.000000106 -0.000000077 4 8 -0.000000088 0.000000051 -0.000000140 5 1 -0.000000080 -0.000000013 0.000000026 6 7 -0.000000687 0.000000419 -0.000000455 7 7 -0.000000604 0.000000447 -0.000000396 8 7 -0.000000553 0.000000328 -0.000000418 9 7 0.000000243 -0.000000070 0.000000031 10 7 0.000001127 -0.000000419 0.000000366 11 6 -0.000000781 0.000000432 -0.000000409 12 6 -0.000000249 0.000000355 -0.000000446 13 6 -0.000000343 0.000000305 -0.000000321 14 6 -0.000000246 0.000000207 -0.000000056 15 6 -0.000000375 0.000000023 0.000000074 16 6 -0.000000529 -0.000000073 0.000000116 17 6 -0.000000751 -0.000000090 0.000000241 18 6 -0.000000860 -0.000000101 0.000000273 19 6 -0.000000829 -0.000000027 0.000000213 20 6 -0.000000619 0.000000083 0.000000057 21 6 -0.000000098 0.000000051 -0.000000067 22 6 0.000000189 -0.000000008 0.000000005 23 6 0.000000615 -0.000000075 -0.000000002 24 6 0.000000492 -0.000000120 0.000000093 25 6 0.000000627 -0.000000181 0.000000110 26 6 0.000000901 -0.000000240 0.000000142 27 6 0.000001007 -0.000000274 0.000000189 28 6 0.000000886 -0.000000297 0.000000264 29 6 0.000000649 -0.000000265 0.000000240 30 6 0.000000499 -0.000000175 0.000000174 31 6 0.000001028 -0.000000375 0.000000289 32 1 -0.000000976 0.000000475 -0.000000449 33 1 -0.000000212 0.000000369 -0.000000426 34 1 -0.000000403 -0.000000070 0.000000130 35 1 -0.000001041 -0.000000179 0.000000408 36 1 -0.000000204 0.000000046 -0.000000037 37 1 0.000000773 -0.000000116 0.000000030 38 1 0.000000987 -0.000000204 0.000000086 39 1 0.000001214 -0.000000321 0.000000192 40 1 0.000000542 -0.000000281 0.000000266 41 1 0.000000318 -0.000000174 0.000000171 42 1 -0.000000387 0.000000325 -0.000000351 43 1 -0.000000129 0.000000344 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001214 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000016 Search for a local minimum. Step number 202 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= 4.55D-12 DEPred=-4.30D-12 R=-1.06D+00 Trust test=-1.06D+00 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-3.17702493D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 -0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12042 A12 1.92611 -0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00008 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20700 -0.00000 0.00000 0.00000 0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89376 -0.00000 0.00000 -0.00000 -0.00000 -0.89376 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 -0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06308 -0.00000 0.00000 -0.00001 -0.00001 -3.06309 D80 0.07791 -0.00000 0.00000 -0.00001 -0.00001 0.07790 D81 0.09100 -0.00000 0.00000 -0.00001 -0.00001 0.09099 D82 -3.05119 -0.00000 0.00000 -0.00001 -0.00001 -3.05120 D83 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.888756D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184806 5.343186 7.723526 2 9 0 -0.332777 7.422826 1.451171 3 9 0 2.956449 10.172031 4.812074 4 8 0 2.719901 5.928275 5.038334 5 1 0 1.770035 5.751495 5.008543 6 7 0 5.165567 6.084206 1.616187 7 7 0 4.921298 8.146248 2.518975 8 7 0 4.750163 7.190532 3.460047 9 7 0 1.883259 7.714275 8.752760 10 7 0 -0.100704 9.169689 15.948711 11 6 0 5.167456 7.431758 1.436020 12 6 0 4.895176 5.971183 2.902123 13 6 0 4.418462 7.541087 4.817351 14 6 0 2.919770 7.320821 5.137693 15 6 0 2.017158 8.107173 4.122116 16 6 0 1.204389 7.406611 3.225048 17 6 0 0.443659 8.112367 2.303408 18 6 0 0.410580 9.510689 2.296939 19 6 0 1.250617 10.169606 3.163459 20 6 0 2.056174 9.500033 4.038300 21 6 0 2.568448 7.838159 6.474821 22 6 0 2.205178 7.114602 7.599464 23 6 0 1.744229 5.491289 9.353242 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086569 6.428555 12.150743 27 6 0 0.735315 6.902410 13.404877 28 6 0 0.556608 8.278249 13.604547 29 6 0 0.734917 9.169368 12.537029 30 6 0 1.085712 8.685216 11.287152 31 6 0 0.194127 8.770670 14.897385 32 1 0 5.361686 7.901456 0.481392 33 1 0 4.795022 5.055304 3.466188 34 1 0 1.195822 6.324218 3.179039 35 1 0 -0.316395 10.018544 1.665169 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577289 4.609405 9.956271 38 1 0 1.227699 5.360874 12.019487 39 1 0 0.600342 6.214918 14.232773 40 1 0 0.596827 10.233729 12.693962 41 1 0 1.225667 9.366193 10.455154 42 1 0 4.677845 8.588594 4.957664 43 1 0 5.001614 6.923057 5.505282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071462 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776667 4.457586 4.581192 0.966635 0.000000 6 N 6.836200 5.661354 5.639522 4.209120 4.811280 7 N 6.514053 5.410070 3.636307 4.014066 4.675816 8 N 5.307635 5.470450 3.732924 2.864655 3.653742 9 N 2.602368 7.636031 4.766688 4.205559 4.229006 10 N 9.355178 14.604248 11.592047 11.725992 11.613397 11 C 7.265745 5.500261 4.878051 4.607347 5.208519 12 C 5.566543 5.616408 5.005367 3.049109 3.775153 13 C 4.273855 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542893 3.622771 2.371065 2.465948 2.529040 16 C 5.045319 2.347293 3.638119 2.787518 2.498043 17 C 6.330690 1.343365 4.104842 4.175087 3.827629 18 C 7.068508 2.372146 3.639330 5.067731 4.830368 19 C 6.705315 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816070 2.891753 2.394595 2.672377 22 C 1.775872 6.658659 4.204976 2.869093 2.959777 23 C 1.694703 8.395684 6.633327 4.445370 4.352560 24 C 2.561587 8.533871 6.094022 4.903810 4.849484 25 C 3.994698 9.757131 7.091415 6.362677 6.285008 26 C 4.688753 10.839003 8.447848 7.314671 7.206702 27 C 6.067121 12.012608 9.458336 8.653702 8.537779 28 C 6.771413 12.215863 9.308772 9.142331 9.041470 29 C 6.317568 11.273271 8.100338 8.406858 8.332552 30 C 5.007655 10.017598 6.901950 7.022750 6.963903 31 C 8.196018 13.523867 10.550248 10.566912 10.458876 32 H 8.311788 5.796246 5.449356 5.624784 6.165824 33 H 5.002102 5.996647 5.601130 2.745878 3.466134 34 H 4.753196 2.555207 4.535667 2.436507 2.001204 35 H 8.051003 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159717 7.701146 5.218341 5.081489 38 H 4.401324 10.880076 8.836437 7.161362 7.042730 39 H 6.755793 12.872417 10.486160 9.439936 9.309638 40 H 7.151527 11.626079 8.227746 9.036206 8.973991 41 H 4.956443 9.342224 5.957293 6.587408 6.559569 42 H 4.939423 6.225821 2.343432 3.304142 4.062891 43 H 3.918036 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948120 6.042041 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376277 15 C 4.503838 3.317472 2.957682 4.649211 12.061618 16 C 4.475279 3.854999 3.560116 5.577734 12.911363 17 C 5.184798 4.482953 4.553413 6.620050 13.697027 18 C 5.900348 4.717794 5.056474 6.861014 13.665598 19 C 5.866121 4.240664 4.605395 6.137522 12.895293 20 C 5.215634 3.514260 3.595240 5.044300 12.108638 21 C 5.781669 4.612975 3.777322 2.381983 9.932368 22 C 6.754645 5.852604 4.859782 1.339154 8.902269 23 C 8.480514 7.990606 6.830286 2.306854 7.773970 24 C 8.884564 8.037240 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390933 26 C 11.301933 10.508405 9.462068 3.719419 4.831976 27 C 12.620214 11.729128 10.728544 4.859947 3.508643 28 C 13.029854 11.914607 11.030862 5.061413 2.592649 29 C 12.182515 10.905685 10.120751 4.213867 3.512525 30 C 10.813789 9.585569 8.770739 2.828772 4.834504 31 C 14.433382 13.265032 12.412373 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595176 14.025322 34 H 4.273054 4.199363 3.669169 5.785430 13.146947 35 H 6.747838 5.627424 6.073652 7.770590 14.310368 36 H 6.292397 4.772206 4.192588 2.556567 9.723058 37 H 9.198249 8.888477 7.676605 3.343991 7.714997 38 H 11.147138 10.566964 9.435010 4.079187 5.631210 39 H 13.417772 12.633834 11.585528 5.824473 3.488062 40 H 12.681051 11.251178 10.572438 4.851353 3.494584 41 H 10.218688 8.839055 8.129397 2.461585 5.654825 42 H 4.204201 2.490410 2.050041 4.793423 11.998971 43 H 3.981911 3.228107 2.077921 4.571245 11.838337 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589398 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127858 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845708 5.532496 3.580596 2.571670 3.621118 23 C 8.841170 7.195533 5.650443 4.743410 5.855084 24 C 9.039275 7.619401 5.695115 4.798117 5.768091 25 C 10.400925 9.043800 7.012345 6.164793 7.039772 26 C 11.509359 10.012575 8.131291 7.303399 8.254854 27 C 12.774099 11.334878 9.365847 8.561147 9.447975 28 C 13.040303 11.776570 9.626637 8.842445 9.595779 29 C 12.078869 10.971215 8.707080 7.933529 8.578063 30 C 10.736693 9.601391 7.367129 6.560579 7.248412 31 C 14.413016 13.184206 10.998362 10.236346 10.948520 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476453 3.726465 3.814478 2.793124 2.177823 35 H 6.067668 6.713543 6.204265 5.459752 3.890423 36 H 5.968349 5.267083 2.909330 2.193814 2.672325 37 H 9.666935 7.913521 6.563195 5.689704 6.816541 38 H 11.481290 9.846278 8.173437 7.352795 8.398445 39 H 13.641704 12.119762 10.246314 9.451098 10.383322 40 H 12.469280 11.511960 9.159489 8.424863 8.945174 41 H 10.031177 9.057575 6.731254 5.943814 6.505303 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689413 4.990836 4.258807 2.993473 22 C 4.496928 5.669805 6.089219 5.470135 4.288866 23 C 6.443185 7.632934 8.229556 7.774555 6.664528 24 C 6.548687 7.633806 7.999286 7.380094 6.304282 25 C 7.851816 8.847342 9.090754 8.413257 7.412848 26 C 8.979894 10.010922 10.346689 9.736203 8.728450 27 C 10.203095 11.171019 11.414677 10.762283 9.809438 28 C 10.436157 11.302921 11.375510 10.633683 9.759843 29 C 9.488978 10.292185 10.250909 9.440881 8.607174 30 C 8.163727 9.024857 9.053239 8.259842 7.358775 31 C 11.795114 12.613638 12.624013 11.864157 11.041689 32 H 5.005561 5.248925 5.513555 5.407298 5.112089 33 H 4.298771 5.443533 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861631 3.898282 2.685515 37 H 7.298820 8.492477 9.167833 8.784352 7.692201 38 H 9.029271 10.128555 10.602669 10.077384 9.028752 39 H 11.088508 12.080339 12.383951 11.772516 10.809195 40 H 9.900609 10.606001 10.423798 9.553118 8.808433 41 H 7.490984 8.284599 8.200105 7.335865 6.471759 42 H 4.057578 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169838 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779618 2.422798 28 C 7.421198 6.335052 5.220267 4.269945 2.798288 29 C 6.471810 5.546466 4.968247 3.758878 2.422719 30 C 5.106324 4.161620 3.791415 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826214 9.879505 10.032860 11.374716 33 H 4.664095 5.294522 6.644909 7.241357 8.686909 34 H 3.877924 4.602572 6.254223 6.589409 7.958675 35 H 6.017403 7.071567 9.156891 8.892202 9.919476 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219154 4.854651 2.718948 2.747663 2.166344 39 H 8.166650 6.883728 5.063787 4.656661 3.406818 40 H 6.950092 6.186248 5.913348 4.627141 3.406991 41 H 4.470011 3.766174 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125398 5.930434 7.121789 43 H 2.774476 3.498906 5.240927 5.406963 6.719449 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514784 13.762916 13.980270 12.975091 11.647433 33 H 9.542533 10.893601 11.451543 10.755935 9.386305 34 H 8.972976 10.252519 10.626291 9.791797 8.445587 35 H 11.171552 12.191682 12.097086 10.955532 9.814592 36 H 6.257558 7.326546 7.312979 6.216653 4.919293 37 H 2.892373 4.226071 5.273720 5.306898 4.315684 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874472 3.398520 2.147971 1.084222 42 H 8.324867 9.473234 9.583814 8.563338 7.278404 43 H 7.728795 8.978047 9.337704 8.526200 7.202050 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870293 4.163016 0.000000 34 H 12.012833 5.207629 3.827118 0.000000 35 H 13.300727 6.174463 7.348741 4.269267 0.000000 36 H 8.629067 6.802466 5.446031 4.514025 5.833236 37 H 6.606351 10.720662 7.257672 7.001212 10.079046 38 H 4.580096 12.516871 9.272437 8.892839 11.458186 39 H 2.671814 14.649754 11.612898 11.070302 13.162546 40 H 2.675402 13.315039 11.383881 10.304215 11.068629 41 H 4.599145 10.896240 8.953753 7.886467 8.948036 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711546 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615608 2.223462 0.000000 39 H 8.329296 4.671249 2.453895 0.000000 40 H 6.537289 6.331610 4.959600 4.303347 0.000000 41 H 4.105422 4.795785 4.299968 4.959029 2.482000 42 H 2.687250 7.101652 8.496531 10.406152 8.900084 43 H 3.322580 6.073738 7.688805 9.800090 9.057584 41 42 43 41 H 0.000000 42 H 6.537934 0.000000 43 H 6.687894 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156147 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350970118 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000008 -0.000005 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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2629 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1380. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2462 2236. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000353 0.000000040 0.000000058 2 9 -0.000000813 -0.000000234 0.000000302 3 9 -0.000000565 0.000000165 -0.000000023 4 8 -0.000000129 0.000000101 -0.000000091 5 1 -0.000000024 -0.000000016 0.000000006 6 7 -0.000000557 0.000000391 -0.000000437 7 7 -0.000000733 0.000000369 -0.000000398 8 7 -0.000000400 0.000000348 -0.000000389 9 7 0.000000289 -0.000000163 -0.000000034 10 7 0.000001134 -0.000000426 0.000000346 11 6 -0.000000777 0.000000497 -0.000000431 12 6 -0.000000469 0.000000377 -0.000000416 13 6 -0.000000283 0.000000297 -0.000000278 14 6 -0.000000286 0.000000209 0.000000046 15 6 -0.000000431 -0.000000046 0.000000074 16 6 -0.000000446 -0.000000030 0.000000207 17 6 -0.000000749 -0.000000134 0.000000247 18 6 -0.000001016 -0.000000348 0.000000173 19 6 -0.000000809 0.000000572 0.000000191 20 6 -0.000000541 -0.000000281 0.000000112 21 6 -0.000000125 -0.000000001 0.000000025 22 6 0.000000175 0.000000081 -0.000000109 23 6 0.000000604 -0.000000127 -0.000000067 24 6 0.000000494 -0.000000043 0.000000014 25 6 0.000000635 -0.000000178 0.000000149 26 6 0.000000883 -0.000000231 0.000000162 27 6 0.000001017 -0.000000187 0.000000214 28 6 0.000000876 -0.000000283 0.000000301 29 6 0.000000609 -0.000000327 0.000000306 30 6 0.000000505 -0.000000178 0.000000189 31 6 0.000001064 -0.000000427 0.000000159 32 1 -0.000000955 0.000000485 -0.000000478 33 1 -0.000000213 0.000000372 -0.000000441 34 1 -0.000000403 -0.000000029 0.000000099 35 1 -0.000001054 -0.000000137 0.000000365 36 1 -0.000000181 -0.000000053 -0.000000052 37 1 0.000000783 -0.000000088 0.000000015 38 1 0.000001003 -0.000000174 0.000000096 39 1 0.000001235 -0.000000297 0.000000173 40 1 0.000000534 -0.000000318 0.000000256 41 1 0.000000297 -0.000000191 0.000000174 42 1 -0.000000396 0.000000278 -0.000000357 43 1 -0.000000132 0.000000362 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001235 RMS 0.000000438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000053 Search for a local minimum. Step number 203 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 Trust test= 0.00D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.53529675D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55518 R10 2.49550 -0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 0.00000 0.00000 -0.00000 -0.00000 2.12042 A12 1.92611 0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12875 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 -0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89653 D6 -0.80279 -0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98403 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89376 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10561 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10156 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06309 0.00000 0.00000 0.00005 0.00005 -3.06303 D80 0.07790 0.00000 0.00000 0.00005 0.00005 0.07795 D81 0.09099 0.00000 0.00000 0.00005 0.00005 0.09105 D82 -3.05120 0.00000 0.00000 0.00005 0.00005 -3.05115 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 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=-9.199987D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184790 5.343187 7.723523 2 9 0 -0.332768 7.422851 1.451157 3 9 0 2.956461 10.172030 4.812079 4 8 0 2.719884 5.928275 5.038333 5 1 0 1.770017 5.751502 5.008537 6 7 0 5.165562 6.084193 1.616191 7 7 0 4.921306 8.146236 2.518982 8 7 0 4.750159 7.190519 3.460052 9 7 0 1.883254 7.714276 8.752760 10 7 0 -0.100697 9.169684 15.948715 11 6 0 5.167462 7.431745 1.436027 12 6 0 4.895164 5.971170 2.902126 13 6 0 4.418457 7.541075 4.817355 14 6 0 2.919763 7.320820 5.137693 15 6 0 2.017159 8.107179 4.122113 16 6 0 1.204390 7.406624 3.225041 17 6 0 0.443669 8.112386 2.303399 18 6 0 0.410600 9.510708 2.296931 19 6 0 1.250637 10.169619 3.163456 20 6 0 2.056185 9.500039 4.038300 21 6 0 2.568441 7.838158 6.474820 22 6 0 2.205169 7.114602 7.599463 23 6 0 1.744216 5.491290 9.353240 24 6 0 1.633761 6.831454 9.734282 25 6 0 1.264325 7.310651 11.076050 26 6 0 1.086627 6.428560 12.150757 27 6 0 0.735375 6.902413 13.404892 28 6 0 0.556612 8.278246 13.604550 29 6 0 0.734862 9.169361 12.537019 30 6 0 1.085656 8.685212 11.287141 31 6 0 0.194132 8.770666 14.897388 32 1 0 5.361700 7.901444 0.481400 33 1 0 4.795000 5.055291 3.466189 34 1 0 1.195817 6.324231 3.179029 35 1 0 -0.316369 10.018568 1.665157 36 1 0 2.580950 8.914992 6.606243 37 1 0 1.577270 4.609407 9.956268 38 1 0 1.227806 5.360884 12.019511 39 1 0 0.600449 6.214925 14.232798 40 1 0 0.596728 10.233718 12.693943 41 1 0 1.225567 9.366185 10.455133 42 1 0 4.677847 8.588581 4.957670 43 1 0 5.001603 6.923041 5.505287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071470 0.000000 3 F 5.691196 5.447275 0.000000 4 O 2.799804 4.941687 4.256361 0.000000 5 H 2.776672 4.457586 4.581191 0.966635 0.000000 6 N 6.836197 5.661349 5.639524 4.209121 4.811280 7 N 6.514051 5.410068 3.636310 4.014067 4.675816 8 N 5.307631 5.470447 3.732926 2.864655 3.653741 9 N 2.602368 7.636039 4.766686 4.205558 4.229009 10 N 9.355176 14.604263 11.592048 11.725991 11.613399 11 C 7.265743 5.500258 4.878054 4.607349 5.208520 12 C 5.566539 5.616402 5.005368 3.049108 3.775151 13 C 4.273851 5.824038 3.009881 2.352681 3.202087 14 C 3.337325 4.917308 2.869977 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529039 16 C 5.045324 2.347294 3.638119 2.787519 2.498043 17 C 6.330696 1.343365 4.104842 4.175088 3.827629 18 C 7.068514 2.372146 3.639330 5.067732 4.830368 19 C 6.705319 3.603314 2.372298 4.864447 4.815999 20 C 5.556692 4.088412 1.364112 3.768031 3.882626 21 C 2.816262 5.816072 2.891751 2.394595 2.672378 22 C 1.775872 6.658664 4.204974 2.869092 2.959780 23 C 1.694703 8.395696 6.633325 4.445369 4.352565 24 C 2.561587 8.533883 6.094019 4.903809 4.849488 25 C 3.994697 9.757144 7.091413 6.362676 6.285013 26 C 4.688752 10.839038 8.447843 7.314670 7.206715 27 C 6.067120 12.012642 9.458332 8.653700 8.537790 28 C 6.771412 12.215877 9.308772 9.142329 9.041473 29 C 6.317566 11.273264 8.100342 8.406857 8.332548 30 C 5.007654 10.017588 6.901954 7.022749 6.963898 31 C 8.196016 13.523882 10.550249 10.566910 10.458879 32 H 8.311786 5.796245 5.449359 5.624786 6.165826 33 H 5.002096 5.996641 5.601130 2.745877 3.466131 34 H 4.753203 2.555207 4.535667 2.436508 2.001205 35 H 8.051011 2.604575 4.542915 6.109635 5.808532 36 H 3.763383 6.106649 2.222651 3.376111 3.635650 37 H 2.427481 9.159729 7.701145 5.218340 5.081494 38 H 4.401323 10.880130 8.836428 7.161360 7.042751 39 H 6.755792 12.872465 10.486154 9.439935 9.309654 40 H 7.151525 11.626056 8.227753 9.036205 8.973981 41 H 4.956442 9.342192 5.957301 6.587407 6.559556 42 H 4.939419 6.225820 2.343433 3.304141 4.062891 43 H 3.918029 6.718728 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022551 6.948118 6.042039 0.000000 10 N 15.578028 14.374481 13.543065 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536797 12 C 1.318908 2.208709 1.348748 6.807344 14.331873 13 C 3.595569 2.429320 1.440551 4.684514 12.123626 14 C 4.355896 3.397813 2.486324 3.781253 11.376277 15 C 4.503838 3.317473 2.957681 4.649214 12.061623 16 C 4.475276 3.854998 3.560114 5.577740 12.911371 17 C 5.184794 4.482952 4.553410 6.620057 13.697039 18 C 5.900346 4.717792 5.056472 6.861021 13.665611 19 C 5.866120 4.240665 4.605395 6.137527 12.895303 20 C 5.215634 3.514261 3.595240 5.044303 12.108644 21 C 5.781669 4.612975 3.777322 2.381982 9.932369 22 C 6.754643 5.852602 4.859780 1.339154 8.902269 23 C 8.480510 7.990602 6.830281 2.306854 7.773968 24 C 8.884561 8.037236 7.014759 1.343506 6.862568 25 C 10.305958 9.343186 8.376688 2.437962 5.390933 26 C 11.301919 10.508390 9.462051 3.719417 4.831975 27 C 12.620202 11.729115 10.728529 4.859946 3.508642 28 C 13.029851 11.914604 11.030858 5.061413 2.592649 29 C 12.182522 10.905694 10.120759 4.213869 3.512525 30 C 10.813796 9.585579 8.770748 2.828774 4.834503 31 C 14.433379 13.265030 12.412370 6.459532 1.162509 32 H 2.151423 2.098955 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595172 14.025317 34 H 4.273050 4.199362 3.669166 5.785436 13.146955 35 H 6.747834 5.627422 6.073649 7.770599 14.310386 36 H 6.292397 4.772207 4.192588 2.556566 9.723059 37 H 9.198245 8.888474 7.676601 3.343991 7.714993 38 H 11.147114 10.566938 9.434982 4.079183 5.631210 39 H 13.417754 12.633814 11.585506 5.824471 3.488062 40 H 12.681064 11.251195 10.572455 4.851356 3.494584 41 H 10.218704 8.839075 8.129418 2.461590 5.654824 42 H 4.204201 2.490410 2.050041 4.793419 11.998968 43 H 3.981910 3.228107 2.077921 4.571240 11.838331 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194720 3.786002 2.563214 1.569858 0.000000 16 C 4.348234 3.973237 3.589396 2.570623 1.398610 17 C 4.850755 4.975851 4.737649 3.845886 2.404916 18 C 5.262222 5.745077 5.127857 4.377378 2.807529 19 C 5.081484 5.565775 4.436182 3.846979 2.400050 20 C 4.552989 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501601 1.476136 2.431360 22 C 6.845707 5.532493 3.580593 2.571669 3.621120 23 C 8.841167 7.195528 5.650437 4.743409 5.855088 24 C 9.039272 7.619396 5.695110 4.798116 5.768094 25 C 10.400922 9.043795 7.012340 6.164792 7.039776 26 C 11.509346 10.012559 8.131271 7.303396 8.254864 27 C 12.774087 11.334864 9.365830 8.561145 9.447984 28 C 13.040301 11.776566 9.626633 8.842444 9.595784 29 C 12.078877 10.971221 8.707089 7.933532 8.578062 30 C 10.736702 9.601398 7.367140 6.560581 7.248409 31 C 14.413014 13.184202 10.998359 10.236346 10.948525 32 H 1.081507 3.131059 4.451974 5.289730 4.948037 33 H 3.147669 1.080293 2.854217 3.382759 4.178594 34 H 4.476451 3.726459 3.814477 2.793124 2.177823 35 H 6.067665 6.713539 6.204264 5.459752 3.890423 36 H 5.968350 5.267082 2.909330 2.193814 2.672326 37 H 9.666932 7.913516 6.563190 5.689703 6.816544 38 H 11.481267 9.846251 8.173405 7.352788 8.398459 39 H 13.641687 12.119741 10.246289 9.451094 10.383335 40 H 12.469296 11.511974 9.159508 8.424867 8.945170 41 H 10.031194 9.057592 6.731279 5.943819 6.505294 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764069 2.371308 1.375024 0.000000 20 C 2.401943 2.745117 2.395919 1.364770 0.000000 21 C 3.550763 4.689415 4.990838 4.258809 2.993474 22 C 4.496932 5.669810 6.089223 5.470139 4.288868 23 C 6.443193 7.632943 8.229565 7.774562 6.664531 24 C 6.548694 7.633815 7.999295 7.380101 6.304285 25 C 7.851824 8.847353 9.090766 8.413265 7.412853 26 C 8.979916 10.010951 10.346716 9.736222 8.728459 27 C 10.203115 11.171046 11.414704 10.762302 9.809447 28 C 10.436165 11.302932 11.375523 10.633692 9.759848 29 C 9.488974 10.292180 10.250905 9.440881 8.607175 30 C 8.163721 9.024849 9.053232 8.259839 7.358775 31 C 11.795123 12.613650 12.624026 11.864167 11.041695 32 H 5.005561 5.248925 5.513555 5.407299 5.112091 33 H 4.298766 5.443527 6.359314 6.229808 5.252066 34 H 1.083405 2.128369 3.398280 3.845811 3.400638 35 H 3.401206 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870998 4.861633 3.898283 2.685516 37 H 7.298827 8.492486 9.167841 8.784358 7.692203 38 H 9.029302 10.128597 10.602709 10.077409 9.028762 39 H 11.088535 12.080377 12.383988 11.772540 10.809206 40 H 9.900597 10.605983 10.423782 9.553109 8.808431 41 H 7.490965 8.284573 8.200080 7.335850 6.471753 42 H 4.057576 5.019978 5.112656 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485818 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385756 0.000000 23 C 3.804265 2.433794 0.000000 24 C 3.537114 2.228034 1.397653 0.000000 25 C 4.811475 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736673 3.022747 2.510185 1.401663 27 C 7.229221 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220265 4.269945 2.798287 29 C 6.471813 5.546467 4.968244 3.758878 2.422719 30 C 5.106328 4.161621 3.791412 2.479558 1.402105 31 C 8.800373 7.748970 6.625304 5.700065 4.228426 32 H 6.612669 7.826214 9.879502 10.032858 11.374714 33 H 4.664094 5.294519 6.644903 7.241352 8.686903 34 H 3.877926 4.602576 6.254231 6.589417 7.958684 35 H 6.017406 7.071573 9.156903 8.892214 9.919491 36 H 1.084896 2.090239 4.468539 3.875942 4.928142 37 H 4.850540 3.496397 1.081311 2.233822 2.940844 38 H 6.219147 4.854647 2.718950 2.747662 2.166344 39 H 8.166646 6.883726 5.063787 4.656661 3.406818 40 H 6.950097 6.186251 5.913345 4.627141 3.406991 41 H 4.470018 3.766178 4.061770 2.666666 2.147617 42 H 2.704528 3.907149 6.125392 5.930428 7.121784 43 H 2.774475 3.498902 5.240918 5.406954 6.719441 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514773 13.762906 13.980269 12.975099 11.647441 33 H 9.542516 10.893586 11.451538 10.755940 9.386311 34 H 8.972999 10.252539 10.626299 9.791793 8.445581 35 H 11.171587 12.191716 12.097103 10.955529 9.814585 36 H 6.257554 7.326543 7.312980 6.216658 4.919299 37 H 2.892374 4.226070 5.273716 5.306893 4.315680 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324845 9.473215 9.583810 8.563350 7.278418 43 H 7.728766 8.978022 9.337698 8.526212 7.202064 31 32 33 34 35 31 C 0.000000 32 H 15.338840 0.000000 33 H 12.870288 4.163016 0.000000 34 H 12.012841 5.207628 3.827112 0.000000 35 H 13.300744 6.174461 7.348736 4.269267 0.000000 36 H 8.629068 6.802467 5.446030 4.514026 5.833238 37 H 6.606347 10.720660 7.257666 7.001221 10.079058 38 H 4.580096 12.516850 9.272409 8.892872 11.458235 39 H 2.671814 14.649738 11.612875 11.070330 13.162593 40 H 2.675402 13.315054 11.383893 10.304202 11.068611 41 H 4.599145 10.896257 8.953769 7.886447 8.948007 42 H 10.905725 4.580045 3.836975 4.518338 6.150422 43 H 10.711539 5.130924 2.772921 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546900 0.000000 38 H 6.615599 2.223469 0.000000 39 H 8.329291 4.671250 2.453896 0.000000 40 H 6.537298 6.331604 4.959600 4.303346 0.000000 41 H 4.105434 4.795779 4.299968 4.959029 2.482000 42 H 2.687250 7.101647 8.496494 10.406124 8.900108 43 H 3.322580 6.073730 7.688758 9.800053 9.057609 41 42 43 41 H 0.000000 42 H 6.537966 0.000000 43 H 6.687928 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156151 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350793844 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000045 0.000026 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2668 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2310 1614. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000363 -0.000000082 -0.000000140 2 9 -0.000000718 -0.000000119 0.000000422 3 9 -0.000000664 0.000000077 -0.000000137 4 8 -0.000000030 0.000000018 -0.000000145 5 1 -0.000000107 0.000000020 0.000000052 6 7 -0.000000684 0.000000501 -0.000000486 7 7 -0.000000613 0.000000411 -0.000000394 8 7 -0.000000580 0.000000338 -0.000000328 9 7 0.000000225 -0.000000017 0.000000064 10 7 0.000001130 -0.000000422 0.000000354 11 6 -0.000000771 0.000000375 -0.000000459 12 6 -0.000000241 0.000000399 -0.000000464 13 6 -0.000000323 0.000000267 -0.000000403 14 6 -0.000000181 0.000000113 -0.000000225 15 6 -0.000000490 0.000000043 -0.000000016 16 6 -0.000000603 -0.000000021 0.000000024 17 6 -0.000000692 -0.000000121 0.000000278 18 6 -0.000000765 0.000000029 0.000000403 19 6 -0.000000870 -0.000000474 0.000000168 20 6 -0.000000642 0.000000346 0.000000024 21 6 -0.000000056 0.000000083 -0.000000196 22 6 0.000000130 -0.000000070 0.000000190 23 6 0.000000602 -0.000000052 0.000000059 24 6 0.000000485 -0.000000154 0.000000148 25 6 0.000000633 -0.000000163 0.000000072 26 6 0.000000900 -0.000000228 0.000000121 27 6 0.000001011 -0.000000339 0.000000188 28 6 0.000000905 -0.000000329 0.000000199 29 6 0.000000662 -0.000000224 0.000000181 30 6 0.000000511 -0.000000218 0.000000155 31 6 0.000000980 -0.000000310 0.000000462 32 1 -0.000000980 0.000000469 -0.000000428 33 1 -0.000000218 0.000000342 -0.000000400 34 1 -0.000000395 -0.000000042 0.000000145 35 1 -0.000001013 -0.000000205 0.000000438 36 1 -0.000000213 0.000000175 -0.000000019 37 1 0.000000765 -0.000000159 0.000000051 38 1 0.000000980 -0.000000228 0.000000090 39 1 0.000001197 -0.000000332 0.000000224 40 1 0.000000544 -0.000000246 0.000000288 41 1 0.000000330 -0.000000157 0.000000162 42 1 -0.000000384 0.000000376 -0.000000332 43 1 -0.000000123 0.000000331 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001197 RMS 0.000000436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000049 Search for a local minimum. Step number 204 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -1.05D-11 DEPred=-9.20D-12 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.14138239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55518 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12875 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89653 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98403 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10561 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10156 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06303 -0.00000 0.00000 -0.00004 -0.00004 -3.06308 D80 0.07795 -0.00000 0.00000 -0.00004 -0.00004 0.07791 D81 0.09105 -0.00000 0.00000 -0.00005 -0.00005 0.09100 D82 -3.05115 -0.00000 0.00000 -0.00004 -0.00004 -3.05120 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.051078D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184804 5.343186 7.723525 2 9 0 -0.332776 7.422830 1.451169 3 9 0 2.956451 10.172031 4.812074 4 8 0 2.719898 5.928275 5.038334 5 1 0 1.770032 5.751496 5.008543 6 7 0 5.165566 6.084203 1.616188 7 7 0 4.921299 8.146246 2.518976 8 7 0 4.750162 7.190530 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100704 9.169688 15.948711 11 6 0 5.167456 7.431755 1.436021 12 6 0 4.895175 5.971180 2.902124 13 6 0 4.418462 7.541086 4.817351 14 6 0 2.919769 7.320821 5.137693 15 6 0 2.017158 8.107174 4.122115 16 6 0 1.204389 7.406613 3.225047 17 6 0 0.443660 8.112371 2.303407 18 6 0 0.410583 9.510692 2.296938 19 6 0 1.250620 10.169608 3.163458 20 6 0 2.056176 9.500035 4.038300 21 6 0 2.568447 7.838159 6.474820 22 6 0 2.205177 7.114602 7.599464 23 6 0 1.744227 5.491290 9.353241 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086578 6.428556 12.150745 27 6 0 0.735324 6.902410 13.404879 28 6 0 0.556608 8.278248 13.604547 29 6 0 0.734909 9.169367 12.537028 30 6 0 1.085704 8.685216 11.287150 31 6 0 0.194127 8.770670 14.897385 32 1 0 5.361687 7.901453 0.481393 33 1 0 4.795020 5.055302 3.466189 34 1 0 1.195821 6.324220 3.179037 35 1 0 -0.316392 10.018548 1.665168 36 1 0 2.580950 8.914993 6.606243 37 1 0 1.577287 4.609405 9.956270 38 1 0 1.227715 5.360875 12.019491 39 1 0 0.600357 6.214919 14.232776 40 1 0 0.596812 10.233728 12.693960 41 1 0 1.225653 9.366192 10.455151 42 1 0 4.677845 8.588593 4.957665 43 1 0 5.001613 6.923055 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776667 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811280 7 N 6.514053 5.410070 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864654 3.653742 9 N 2.602368 7.636032 4.766688 4.205559 4.229005 10 N 9.355178 14.604250 11.592048 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566543 5.616408 5.005368 3.049108 3.775153 13 C 4.273855 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045319 2.347293 3.638119 2.787519 2.498044 17 C 6.330691 1.343365 4.104842 4.175088 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830368 19 C 6.705315 3.603313 2.372298 4.864447 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672376 22 C 1.775872 6.658659 4.204976 2.869093 2.959777 23 C 1.694703 8.395686 6.633327 4.445370 4.352560 24 C 2.561587 8.533873 6.094022 4.903810 4.849484 25 C 3.994698 9.757132 7.091415 6.362677 6.285008 26 C 4.688753 10.839008 8.447848 7.314671 7.206703 27 C 6.067121 12.012612 9.458336 8.653702 8.537780 28 C 6.771413 12.215865 9.308773 9.142331 9.041469 29 C 6.317567 11.273269 8.100339 8.406858 8.332551 30 C 5.007655 10.017596 6.901951 7.022750 6.963902 31 C 8.196018 13.523869 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165824 33 H 5.002101 5.996648 5.601130 2.745879 3.466135 34 H 4.753197 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542914 6.109634 5.808532 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159719 7.701146 5.218341 5.081489 38 H 4.401324 10.880084 8.836436 7.161362 7.042733 39 H 6.755793 12.872423 10.486160 9.439936 9.309639 40 H 7.151526 11.626075 8.227747 9.036206 8.973989 41 H 4.956443 9.342219 5.957294 6.587408 6.559566 42 H 4.939423 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948120 6.042041 0.000000 10 N 15.578031 14.374483 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577735 12.911364 17 C 5.184798 4.482953 4.553413 6.620051 13.697028 18 C 5.900349 4.717794 5.056474 6.861015 13.665599 19 C 5.866122 4.240665 4.605396 6.137523 12.895294 20 C 5.215634 3.514260 3.595240 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390933 26 C 11.301930 10.508403 9.462066 3.719419 4.831976 27 C 12.620212 11.729127 10.728542 4.859947 3.508643 28 C 13.029854 11.914607 11.030861 5.061413 2.592649 29 C 12.182516 10.905687 10.120752 4.213867 3.512525 30 C 10.813790 9.585571 8.770740 2.828772 4.834504 31 C 14.433382 13.265032 12.412373 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785431 13.146948 35 H 6.747839 5.627425 6.073652 7.770591 14.310370 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888477 7.676604 3.343991 7.714997 38 H 11.147134 10.566960 9.435006 4.079186 5.631210 39 H 13.417769 12.633831 11.585525 5.824473 3.488062 40 H 12.681053 11.251181 10.572441 4.851354 3.494584 41 H 10.218691 8.839058 8.129400 2.461586 5.654825 42 H 4.204201 2.490411 2.050041 4.793422 11.998971 43 H 3.981911 3.228107 2.077921 4.571245 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332063 3.274374 1.548294 0.000000 15 C 4.194719 3.786005 2.563214 1.569858 0.000000 16 C 4.348235 3.973242 3.589398 2.570623 1.398610 17 C 4.850757 4.975856 4.737650 3.845886 2.404916 18 C 5.262224 5.745082 5.127858 4.377378 2.807529 19 C 5.081485 5.565777 4.436182 3.846979 2.400050 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195532 5.650442 4.743410 5.855085 24 C 9.039274 7.619400 5.695115 4.798117 5.768091 25 C 10.400925 9.043799 7.012344 6.164793 7.039773 26 C 11.509357 10.012572 8.131288 7.303399 8.254855 27 C 12.774097 11.334876 9.365845 8.561147 9.447976 28 C 13.040303 11.776570 9.626637 8.842445 9.595780 29 C 12.078871 10.971216 8.707082 7.933530 8.578063 30 C 10.736695 9.601392 7.367131 6.560579 7.248411 31 C 14.413016 13.184206 10.998362 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726465 3.814478 2.793124 2.177823 35 H 6.067668 6.713544 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913520 6.563194 5.689704 6.816541 38 H 11.481286 9.846274 8.173433 7.352794 8.398447 39 H 13.641702 12.119759 10.246310 9.451097 10.383324 40 H 12.469283 11.511962 9.159492 8.424863 8.945173 41 H 10.031180 9.057578 6.731258 5.943815 6.505302 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764068 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395919 1.364770 0.000000 21 C 3.550762 4.689413 4.990836 4.258807 2.993473 22 C 4.496929 5.669806 6.089219 5.470136 4.288866 23 C 6.443187 7.632935 8.229558 7.774556 6.664529 24 C 6.548688 7.633807 7.999287 7.380096 6.304282 25 C 7.851817 8.847344 9.090756 8.413258 7.412849 26 C 8.979898 10.010926 10.346693 9.736206 8.728452 27 C 10.203098 11.171023 11.414681 10.762286 9.809439 28 C 10.436158 11.302922 11.375512 10.633684 9.759844 29 C 9.488977 10.292184 10.250908 9.440881 8.607175 30 C 8.163726 9.024855 9.053238 8.259842 7.358775 31 C 11.795116 12.613640 12.624015 11.864158 11.041690 32 H 5.005560 5.248925 5.513555 5.407299 5.112090 33 H 4.298772 5.443533 6.359319 6.229811 5.252069 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298821 8.492478 9.167834 8.784353 7.692201 38 H 9.029276 10.128561 10.602675 10.077388 9.028754 39 H 11.088512 12.080345 12.383956 11.772519 10.809197 40 H 9.900607 10.605998 10.423795 9.553116 8.808433 41 H 7.490981 8.284595 8.200101 7.335863 6.471758 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169838 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644908 7.241356 8.686908 34 H 3.877924 4.602572 6.254224 6.589410 7.958676 35 H 6.017403 7.071568 9.156893 8.892204 9.919478 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496397 1.081311 2.233823 2.940846 38 H 6.219153 4.854650 2.718948 2.747663 2.166344 39 H 8.166650 6.883728 5.063787 4.656661 3.406818 40 H 6.950092 6.186248 5.913348 4.627141 3.406991 41 H 4.470012 3.766175 4.061772 2.666666 2.147617 42 H 2.704529 3.907152 6.125397 5.930434 7.121789 43 H 2.774476 3.498905 5.240925 5.406961 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514783 13.762915 13.980270 12.975092 11.647434 33 H 9.542530 10.893599 11.451542 10.755935 9.386306 34 H 8.972979 10.252521 10.626292 9.791796 8.445586 35 H 11.171557 12.191687 12.097088 10.955531 9.814590 36 H 6.257558 7.326546 7.312980 6.216654 4.919294 37 H 2.892374 4.226071 5.273720 5.306897 4.315684 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324865 9.473232 9.583814 8.563340 7.278407 43 H 7.728791 8.978044 9.337703 8.526202 7.202052 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012834 5.207628 3.827119 0.000000 35 H 13.300729 6.174463 7.348742 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606351 10.720661 7.257671 7.001213 10.079048 38 H 4.580096 12.516868 9.272433 8.892844 11.458192 39 H 2.671814 14.649752 11.612894 11.070306 13.162553 40 H 2.675402 13.315042 11.383883 10.304213 11.068626 41 H 4.599145 10.896242 8.953756 7.886464 8.948031 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711545 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615607 2.223463 0.000000 39 H 8.329295 4.671249 2.453895 0.000000 40 H 6.537290 6.331609 4.959600 4.303347 0.000000 41 H 4.105424 4.795784 4.299968 4.959029 2.482000 42 H 2.687251 7.101652 8.496526 10.406149 8.900088 43 H 3.322580 6.073737 7.688798 9.800085 9.057588 41 42 43 41 H 0.000000 42 H 6.537939 0.000000 43 H 6.687898 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156147 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350583405 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000038 -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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2291 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1957 1840. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000407 -0.000000014 -0.000000052 2 9 -0.000000757 -0.000000161 0.000000377 3 9 -0.000000572 0.000000136 -0.000000051 4 8 -0.000000077 0.000000155 -0.000000093 5 1 -0.000000078 -0.000000019 0.000000010 6 7 -0.000000515 0.000000451 -0.000000411 7 7 -0.000000784 0.000000446 -0.000000425 8 7 -0.000000341 0.000000343 -0.000000355 9 7 0.000000263 -0.000000049 0.000000076 10 7 0.000001126 -0.000000417 0.000000374 11 6 -0.000000772 0.000000408 -0.000000442 12 6 -0.000000543 0.000000338 -0.000000467 13 6 -0.000000272 0.000000297 -0.000000300 14 6 -0.000000207 0.000000019 -0.000000131 15 6 -0.000000481 0.000000106 0.000000031 16 6 -0.000000524 -0.000000065 0.000000133 17 6 -0.000000745 -0.000000060 0.000000232 18 6 -0.000000881 -0.000000075 0.000000309 19 6 -0.000000844 -0.000000175 0.000000150 20 6 -0.000000655 0.000000080 0.000000037 21 6 -0.000000086 0.000000054 -0.000000015 22 6 0.000000128 0.000000009 -0.000000078 23 6 0.000000551 -0.000000101 0.000000080 24 6 0.000000491 -0.000000118 0.000000017 25 6 0.000000646 -0.000000189 0.000000142 26 6 0.000000884 -0.000000199 0.000000131 27 6 0.000001036 -0.000000285 0.000000189 28 6 0.000000892 -0.000000297 0.000000238 29 6 0.000000616 -0.000000269 0.000000237 30 6 0.000000509 -0.000000214 0.000000187 31 6 0.000001030 -0.000000379 0.000000278 32 1 -0.000000958 0.000000489 -0.000000458 33 1 -0.000000212 0.000000370 -0.000000436 34 1 -0.000000388 -0.000000046 0.000000107 35 1 -0.000001017 -0.000000200 0.000000409 36 1 -0.000000182 0.000000051 -0.000000037 37 1 0.000000782 -0.000000124 0.000000026 38 1 0.000000998 -0.000000194 0.000000097 39 1 0.000001220 -0.000000306 0.000000205 40 1 0.000000535 -0.000000291 0.000000278 41 1 0.000000304 -0.000000170 0.000000165 42 1 -0.000000402 0.000000323 -0.000000343 43 1 -0.000000127 0.000000343 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001220 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000019 Search for a local minimum. Step number 205 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 9.09D-12 DEPred=-7.05D-12 R=-1.29D+00 Trust test=-1.29D+00 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-6.43931051D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06308 0.00000 0.00000 0.00003 0.00003 -3.06305 D80 0.07791 0.00000 0.00000 0.00003 0.00003 0.07794 D81 0.09100 0.00000 0.00000 0.00003 0.00003 0.09103 D82 -3.05120 0.00000 0.00000 0.00003 0.00003 -3.05116 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.352363D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184795 5.343186 7.723524 2 9 0 -0.332772 7.422846 1.451161 3 9 0 2.956459 10.172031 4.812076 4 8 0 2.719888 5.928275 5.038332 5 1 0 1.770022 5.751500 5.008540 6 7 0 5.165563 6.084196 1.616190 7 7 0 4.921303 8.146239 2.518980 8 7 0 4.750160 7.190522 3.460050 9 7 0 1.883255 7.714276 8.752760 10 7 0 -0.100700 9.169685 15.948714 11 6 0 5.167460 7.431748 1.436025 12 6 0 4.895168 5.971173 2.902125 13 6 0 4.418459 7.541078 4.817353 14 6 0 2.919765 7.320820 5.137692 15 6 0 2.017159 8.107178 4.122114 16 6 0 1.204390 7.406621 3.225043 17 6 0 0.443666 8.112382 2.303402 18 6 0 0.410595 9.510704 2.296934 19 6 0 1.250633 10.169615 3.163456 20 6 0 2.056183 9.500038 4.038300 21 6 0 2.568443 7.838158 6.474820 22 6 0 2.205172 7.114602 7.599463 23 6 0 1.744220 5.491290 9.353240 24 6 0 1.633762 6.831453 9.734282 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086613 6.428559 12.150754 27 6 0 0.735361 6.902412 13.404888 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734875 9.169363 12.537021 30 6 0 1.085669 8.685212 11.287143 31 6 0 0.194130 8.770668 14.897387 32 1 0 5.361695 7.901446 0.481397 33 1 0 4.795006 5.055294 3.466189 34 1 0 1.195817 6.324228 3.179032 35 1 0 -0.316375 10.018563 1.665162 36 1 0 2.580950 8.914992 6.606243 37 1 0 1.577275 4.609406 9.956269 38 1 0 1.227781 5.360881 12.019506 39 1 0 0.600423 6.214924 14.232792 40 1 0 0.596751 10.233721 12.693947 41 1 0 1.225591 9.366186 10.455138 42 1 0 4.677847 8.588584 4.957669 43 1 0 5.001606 6.923044 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071468 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776670 4.457587 4.581192 0.966635 0.000000 6 N 6.836198 5.661352 5.639523 4.209120 4.811281 7 N 6.514051 5.410068 3.636308 4.014066 4.675817 8 N 5.307632 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636037 4.766688 4.205559 4.229006 10 N 9.355177 14.604258 11.592050 11.725992 11.613397 11 C 7.265743 5.500259 4.878052 4.607348 5.208520 12 C 5.566541 5.616405 5.005368 3.049108 3.775153 13 C 4.273852 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045323 2.347293 3.638119 2.787519 2.498044 17 C 6.330695 1.343365 4.104842 4.175088 3.827631 18 C 7.068513 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891753 2.394595 2.672377 22 C 1.775872 6.658663 4.204976 2.869093 2.959778 23 C 1.694703 8.395693 6.633327 4.445370 4.352562 24 C 2.561587 8.533880 6.094022 4.903810 4.849485 25 C 3.994698 9.757140 7.091415 6.362677 6.285010 26 C 4.688753 10.839029 8.447846 7.314671 7.206711 27 C 6.067120 12.012633 9.458335 8.653702 8.537786 28 C 6.771412 12.215873 9.308774 9.142331 9.041470 29 C 6.317567 11.273264 8.100343 8.406858 8.332547 30 C 5.007654 10.017589 6.901955 7.022750 6.963897 31 C 8.196017 13.523877 10.550250 10.566911 10.458877 32 H 8.311786 5.796245 5.449357 5.624785 6.165826 33 H 5.002098 5.996645 5.601130 2.745878 3.466134 34 H 4.753201 2.555207 4.535667 2.436507 2.001206 35 H 8.051009 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159726 7.701147 5.218341 5.081491 38 H 4.401324 10.880116 8.836432 7.161362 7.042745 39 H 6.755793 12.872452 10.486157 9.439936 9.309649 40 H 7.151526 11.626060 8.227753 9.036206 8.973982 41 H 4.956442 9.342198 5.957300 6.587407 6.559557 42 H 4.939420 6.225820 2.343432 3.304142 4.062891 43 H 3.918030 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536797 12 C 1.318908 2.208709 1.348748 6.807346 14.331875 13 C 3.595569 2.429320 1.440551 4.684515 12.123627 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649214 12.061622 16 C 4.475278 3.854998 3.560115 5.577738 12.911369 17 C 5.184796 4.482952 4.553411 6.620055 13.697035 18 C 5.900347 4.717792 5.056473 6.861019 13.665607 19 C 5.866120 4.240663 4.605394 6.137526 12.895300 20 C 5.215634 3.514259 3.595240 5.044303 12.108643 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990603 6.830283 2.306854 7.773969 24 C 8.884562 8.037238 7.014760 1.343506 6.862568 25 C 10.305959 9.343187 8.376690 2.437962 5.390933 26 C 11.301923 10.508394 9.462056 3.719418 4.831975 27 C 12.620205 11.729119 10.728534 4.859946 3.508643 28 C 13.029853 11.914605 11.030860 5.061413 2.592649 29 C 12.182520 10.905692 10.120757 4.213868 3.512525 30 C 10.813795 9.585577 8.770746 2.828773 4.834504 31 C 14.433381 13.265031 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025319 34 H 4.273052 4.199362 3.669168 5.785434 13.146952 35 H 6.747836 5.627422 6.073650 7.770596 14.310380 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198246 8.888475 7.676602 3.343991 7.714995 38 H 11.147121 10.566945 9.434990 4.079184 5.631210 39 H 13.417759 12.633820 11.585512 5.824471 3.488062 40 H 12.681061 11.251191 10.572451 4.851355 3.494584 41 H 10.218700 8.839070 8.129413 2.461589 5.654825 42 H 4.204201 2.490410 2.050041 4.793420 11.998969 43 H 3.981910 3.228107 2.077921 4.571242 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580595 2.571670 3.621120 23 C 8.841168 7.195530 5.650439 4.743410 5.855088 24 C 9.039273 7.619398 5.695112 4.798117 5.768094 25 C 10.400923 9.043797 7.012342 6.164793 7.039775 26 C 11.509349 10.012563 8.131277 7.303397 8.254862 27 C 12.774091 11.334868 9.365835 8.561146 9.447982 28 C 13.040302 11.776568 9.626635 8.842445 9.595783 29 C 12.078875 10.971220 8.707087 7.933531 8.578062 30 C 10.736700 9.601397 7.367137 6.560581 7.248410 31 C 14.413015 13.184204 10.998360 10.236347 10.948524 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726462 3.814478 2.793124 2.177823 35 H 6.067665 6.713541 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672326 37 H 9.666934 7.913518 6.563192 5.689704 6.816544 38 H 11.481273 9.846259 8.173413 7.352791 8.398456 39 H 13.641692 12.119747 10.246296 9.451095 10.383332 40 H 12.469292 11.511971 9.159503 8.424866 8.945170 41 H 10.031190 9.057588 6.731273 5.943818 6.505296 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990837 4.258808 2.993474 22 C 4.496931 5.669809 6.089222 5.470138 4.288868 23 C 6.443191 7.632941 8.229563 7.774560 6.664532 24 C 6.548693 7.633813 7.999293 7.380100 6.304285 25 C 7.851821 8.847350 9.090762 8.413263 7.412852 26 C 8.979910 10.010944 10.346710 9.736217 8.728457 27 C 10.203110 11.171039 11.414697 10.762298 9.809445 28 C 10.436163 11.302929 11.375519 10.633690 9.759847 29 C 9.488974 10.292180 10.250905 9.440880 8.607175 30 C 8.163721 9.024850 9.053233 8.259840 7.358775 31 C 11.795120 12.613647 12.624022 11.864164 11.041694 32 H 5.005560 5.248924 5.513554 5.407297 5.112090 33 H 4.298769 5.443530 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898283 2.685515 37 H 7.298826 8.492484 9.167840 8.784357 7.692204 38 H 9.029295 10.128587 10.602699 10.077403 9.028761 39 H 11.088528 12.080368 12.383979 11.772534 10.809204 40 H 9.900599 10.605986 10.423785 9.553111 8.808431 41 H 7.490968 8.284578 8.200085 7.335853 6.471754 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220265 4.269945 2.798287 29 C 6.471812 5.546467 4.968245 3.758878 2.422719 30 C 5.106327 4.161621 3.791413 2.479558 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228426 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664095 5.294521 6.644905 7.241354 8.686905 34 H 3.877925 4.602575 6.254229 6.589414 7.958681 35 H 6.017405 7.071571 9.156900 8.892211 9.919486 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219149 4.854648 2.718950 2.747662 2.166344 39 H 8.166647 6.883727 5.063788 4.656661 3.406818 40 H 6.950096 6.186250 5.913346 4.627141 3.406991 41 H 4.470017 3.766177 4.061770 2.666666 2.147617 42 H 2.704528 3.907150 6.125394 5.930430 7.121786 43 H 2.774475 3.498903 5.240921 5.406957 6.719444 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514776 13.762909 13.980269 12.975097 11.647439 33 H 9.542521 10.893591 11.451540 10.755939 9.386310 34 H 8.972993 10.252534 10.626296 9.791793 8.445581 35 H 11.171578 12.191707 12.097098 10.955528 9.814585 36 H 6.257555 7.326544 7.312980 6.216657 4.919298 37 H 2.892374 4.226071 5.273718 5.306894 4.315681 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324851 9.473220 9.583811 8.563347 7.278415 43 H 7.728774 8.978029 9.337700 8.526210 7.202061 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012838 5.207628 3.827116 0.000000 35 H 13.300739 6.174461 7.348739 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833237 37 H 6.606349 10.720661 7.257669 7.001219 10.079055 38 H 4.580096 12.516855 9.272417 8.892864 11.458222 39 H 2.671814 14.649742 11.612882 11.070323 13.162581 40 H 2.675402 13.315050 11.383891 10.304204 11.068613 41 H 4.599145 10.896252 8.953766 7.886451 8.948013 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711542 5.130924 2.772920 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615602 2.223467 0.000000 39 H 8.329292 4.671250 2.453896 0.000000 40 H 6.537295 6.331606 4.959601 4.303347 0.000000 41 H 4.105431 4.795781 4.299968 4.959029 2.482000 42 H 2.687251 7.101649 8.496503 10.406132 8.900102 43 H 3.322580 6.073732 7.688770 9.800063 9.057604 41 42 43 41 H 0.000000 42 H 6.537958 0.000000 43 H 6.687920 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350074287 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000027 0.000016 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2273 198. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 3351 2686. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000339 -0.000000012 -0.000000023 2 9 -0.000000787 -0.000000201 0.000000338 3 9 -0.000000580 0.000000131 -0.000000054 4 8 -0.000000097 0.000000092 -0.000000119 5 1 -0.000000066 -0.000000017 0.000000029 6 7 -0.000000658 0.000000425 -0.000000512 7 7 -0.000000630 0.000000364 -0.000000365 8 7 -0.000000535 0.000000361 -0.000000406 9 7 0.000000234 -0.000000057 0.000000047 10 7 0.000001130 -0.000000423 0.000000355 11 6 -0.000000778 0.000000450 -0.000000424 12 6 -0.000000290 0.000000410 -0.000000394 13 6 -0.000000328 0.000000298 -0.000000329 14 6 -0.000000228 0.000000177 -0.000000156 15 6 -0.000000441 -0.000000014 0.000000054 16 6 -0.000000486 -0.000000036 0.000000154 17 6 -0.000000716 -0.000000133 0.000000269 18 6 -0.000000873 -0.000000073 0.000000283 19 6 -0.000000814 -0.000000017 0.000000207 20 6 -0.000000669 0.000000031 0.000000022 21 6 -0.000000096 0.000000064 -0.000000068 22 6 0.000000179 -0.000000034 0.000000005 23 6 0.000000616 -0.000000081 -0.000000010 24 6 0.000000504 -0.000000137 0.000000089 25 6 0.000000622 -0.000000178 0.000000125 26 6 0.000000897 -0.000000223 0.000000118 27 6 0.000001005 -0.000000298 0.000000194 28 6 0.000000891 -0.000000314 0.000000248 29 6 0.000000654 -0.000000242 0.000000229 30 6 0.000000512 -0.000000209 0.000000167 31 6 0.000001019 -0.000000364 0.000000320 32 1 -0.000000971 0.000000474 -0.000000458 33 1 -0.000000212 0.000000357 -0.000000420 34 1 -0.000000404 -0.000000039 0.000000127 35 1 -0.000001049 -0.000000180 0.000000401 36 1 -0.000000200 0.000000052 -0.000000036 37 1 0.000000775 -0.000000107 0.000000019 38 1 0.000000981 -0.000000196 0.000000097 39 1 0.000001209 -0.000000313 0.000000199 40 1 0.000000542 -0.000000277 0.000000277 41 1 0.000000318 -0.000000168 0.000000175 42 1 -0.000000394 0.000000309 -0.000000348 43 1 -0.000000126 0.000000347 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001209 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000014 Search for a local minimum. Step number 206 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 0.00D+00 DEPred=-3.35D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-4.13163513D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 -0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 -0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 -0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00003 -0.00003 -3.06307 D80 0.07794 -0.00000 0.00000 -0.00003 -0.00003 0.07791 D81 0.09103 -0.00000 0.00000 -0.00003 -0.00003 0.09101 D82 -3.05116 -0.00000 0.00000 -0.00003 -0.00003 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 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=-2.319784D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184803 5.343186 7.723525 2 9 0 -0.332776 7.422833 1.451168 3 9 0 2.956453 10.172031 4.812074 4 8 0 2.719897 5.928275 5.038334 5 1 0 1.770031 5.751497 5.008542 6 7 0 5.165566 6.084202 1.616188 7 7 0 4.921300 8.146245 2.518976 8 7 0 4.750162 7.190528 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100703 9.169687 15.948712 11 6 0 5.167457 7.431754 1.436022 12 6 0 4.895174 5.971179 2.902124 13 6 0 4.418461 7.541084 4.817351 14 6 0 2.919769 7.320821 5.137692 15 6 0 2.017158 8.107174 4.122115 16 6 0 1.204389 7.406615 3.225047 17 6 0 0.443661 8.112372 2.303406 18 6 0 0.410585 9.510694 2.296938 19 6 0 1.250622 10.169609 3.163458 20 6 0 2.056177 9.500035 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205177 7.114602 7.599464 23 6 0 1.744226 5.491290 9.353241 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086583 6.428556 12.150747 27 6 0 0.735330 6.902411 13.404880 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734903 9.169366 12.537026 30 6 0 1.085698 8.685215 11.287149 31 6 0 0.194127 8.770669 14.897385 32 1 0 5.361689 7.901452 0.481393 33 1 0 4.795017 5.055301 3.466189 34 1 0 1.195820 6.324221 3.179037 35 1 0 -0.316389 10.018550 1.665168 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577284 4.609405 9.956270 38 1 0 1.227725 5.360876 12.019493 39 1 0 0.600367 6.214920 14.232779 40 1 0 0.596802 10.233727 12.693957 41 1 0 1.225643 9.366191 10.455149 42 1 0 4.677846 8.588591 4.957665 43 1 0 5.001612 6.923053 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811280 7 N 6.514053 5.410070 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229006 10 N 9.355177 14.604250 11.592048 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616408 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330691 1.343365 4.104842 4.175088 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830368 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395687 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094022 4.903810 4.849484 25 C 3.994698 9.757133 7.091415 6.362677 6.285009 26 C 4.688753 10.839011 8.447847 7.314671 7.206705 27 C 6.067121 12.012615 9.458336 8.653702 8.537781 28 C 6.771413 12.215866 9.308773 9.142331 9.041469 29 C 6.317567 11.273268 8.100340 8.406858 8.332550 30 C 5.007655 10.017595 6.901952 7.022750 6.963901 31 C 8.196018 13.523870 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165825 33 H 5.002100 5.996647 5.601130 2.745878 3.466134 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159720 7.701146 5.218341 5.081489 38 H 4.401324 10.880089 8.836436 7.161362 7.042735 39 H 6.755793 12.872427 10.486159 9.439936 9.309641 40 H 7.151526 11.626072 8.227748 9.036206 8.973988 41 H 4.956443 9.342215 5.957295 6.587408 6.559565 42 H 4.939423 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374483 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577736 12.911365 17 C 5.184798 4.482953 4.553413 6.620052 13.697029 18 C 5.900349 4.717794 5.056474 6.861015 13.665600 19 C 5.866121 4.240665 4.605396 6.137523 12.895295 20 C 5.215634 3.514260 3.595240 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305961 9.343189 8.376691 2.437962 5.390933 26 C 11.301929 10.508402 9.462064 3.719419 4.831976 27 C 12.620211 11.729125 10.728541 4.859947 3.508643 28 C 13.029854 11.914607 11.030861 5.061413 2.592649 29 C 12.182517 10.905688 10.120753 4.213867 3.512525 30 C 10.813791 9.585572 8.770741 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785431 13.146948 35 H 6.747839 5.627424 6.073652 7.770592 14.310371 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714997 38 H 11.147132 10.566958 9.435004 4.079186 5.631210 39 H 13.417768 12.633830 11.585523 5.824472 3.488062 40 H 12.681054 11.251182 10.572443 4.851354 3.494584 41 H 10.218692 8.839060 8.129402 2.461586 5.654825 42 H 4.204201 2.490411 2.050041 4.793422 11.998971 43 H 3.981911 3.228107 2.077921 4.571244 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589398 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127858 4.377378 2.807529 19 C 5.081484 5.565777 4.436182 3.846979 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195532 5.650442 4.743410 5.855085 24 C 9.039274 7.619400 5.695114 4.798117 5.768091 25 C 10.400924 9.043799 7.012344 6.164793 7.039773 26 C 11.509356 10.012571 8.131286 7.303399 8.254856 27 C 12.774096 11.334875 9.365843 8.561147 9.447977 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971217 8.707083 7.933530 8.578063 30 C 10.736696 9.601393 7.367132 6.560580 7.248411 31 C 14.413016 13.184206 10.998362 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067668 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913520 6.563194 5.689704 6.816542 38 H 11.481284 9.846272 8.173430 7.352794 8.398449 39 H 13.641700 12.119757 10.246308 9.451097 10.383325 40 H 12.469284 11.511964 9.159494 8.424864 8.945173 41 H 10.031181 9.057579 6.731260 5.943815 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993473 22 C 4.496929 5.669806 6.089220 5.470136 4.288866 23 C 6.443187 7.632936 8.229558 7.774556 6.664529 24 C 6.548689 7.633808 7.999287 7.380096 6.304283 25 C 7.851817 8.847344 9.090757 8.413259 7.412850 26 C 8.979899 10.010929 10.346695 9.736207 8.728452 27 C 10.203100 11.171025 11.414683 10.762288 9.809440 28 C 10.436158 11.302923 11.375512 10.633685 9.759844 29 C 9.488976 10.292183 10.250907 9.440881 8.607175 30 C 8.163725 9.024854 9.053237 8.259841 7.358775 31 C 11.795116 12.613641 12.624016 11.864159 11.041691 32 H 5.005561 5.248925 5.513555 5.407299 5.112090 33 H 4.298771 5.443533 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298821 8.492479 9.167834 8.784353 7.692201 38 H 9.029279 10.128565 10.602678 10.077390 9.028755 39 H 11.088514 12.080348 12.383959 11.772521 10.809198 40 H 9.900606 10.605996 10.423793 9.553115 8.808432 41 H 7.490979 8.284592 8.200098 7.335861 6.471758 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169838 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736675 3.022747 2.510185 1.401663 27 C 7.229224 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644908 7.241356 8.686907 34 H 3.877924 4.602573 6.254224 6.589410 7.958677 35 H 6.017403 7.071568 9.156893 8.892205 9.919479 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219153 4.854650 2.718948 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186248 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121789 43 H 2.774476 3.498905 5.240925 5.406961 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514782 13.762914 13.980270 12.975093 11.647435 33 H 9.542529 10.893598 11.451542 10.755936 9.386306 34 H 8.972981 10.252523 10.626292 9.791796 8.445585 35 H 11.171560 12.191689 12.097089 10.955530 9.814589 36 H 6.257557 7.326546 7.312980 6.216654 4.919295 37 H 2.892374 4.226071 5.273719 5.306897 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324863 9.473230 9.583814 8.563341 7.278408 43 H 7.728788 8.978042 9.337703 8.526203 7.202053 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012834 5.207629 3.827118 0.000000 35 H 13.300730 6.174463 7.348741 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001214 10.079049 38 H 4.580096 12.516866 9.272430 8.892847 11.458197 39 H 2.671814 14.649750 11.612892 11.070308 13.162557 40 H 2.675402 13.315043 11.383884 10.304211 11.068623 41 H 4.599145 10.896244 8.953757 7.886461 8.948028 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615606 2.223464 0.000000 39 H 8.329295 4.671249 2.453895 0.000000 40 H 6.537291 6.331609 4.959600 4.303347 0.000000 41 H 4.105425 4.795784 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496522 10.406146 8.900090 43 H 3.322580 6.073736 7.688794 9.800081 9.057591 41 42 43 41 H 0.000000 42 H 6.537942 0.000000 43 H 6.687902 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350598892 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000023 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2020 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1771 1236. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000447 -0.000000015 -0.000000256 2 9 -0.000000750 -0.000000134 0.000000397 3 9 -0.000000713 0.000000013 -0.000000188 4 8 -0.000000054 0.000000117 -0.000000115 5 1 -0.000000079 -0.000000000 0.000000036 6 7 -0.000000544 0.000000438 -0.000000444 7 7 -0.000000765 0.000000381 -0.000000406 8 7 -0.000000373 0.000000361 -0.000000398 9 7 0.000000272 0.000000149 0.000000008 10 7 0.000001124 -0.000000412 0.000000379 11 6 -0.000000769 0.000000473 -0.000000442 12 6 -0.000000495 0.000000376 -0.000000410 13 6 -0.000000282 0.000000300 -0.000000341 14 6 -0.000000189 0.000000022 -0.000000172 15 6 -0.000000584 0.000000342 -0.000000095 16 6 -0.000000536 -0.000000073 0.000000138 17 6 -0.000000683 0.000000014 0.000000261 18 6 -0.000000706 0.000000274 0.000000502 19 6 -0.000000818 -0.000001016 0.000000185 20 6 -0.000000718 0.000000448 -0.000000049 21 6 -0.000000045 0.000000112 -0.000000127 22 6 0.000000138 -0.000000078 -0.000000101 23 6 0.000000544 -0.000000164 0.000000161 24 6 0.000000447 -0.000000166 0.000000222 25 6 0.000000640 -0.000000135 0.000000119 26 6 0.000000881 -0.000000225 0.000000157 27 6 0.000001036 -0.000000354 0.000000203 28 6 0.000000905 -0.000000303 0.000000184 29 6 0.000000630 -0.000000222 0.000000172 30 6 0.000000510 -0.000000192 0.000000175 31 6 0.000000983 -0.000000318 0.000000452 32 1 -0.000000960 0.000000472 -0.000000448 33 1 -0.000000214 0.000000356 -0.000000432 34 1 -0.000000391 -0.000000044 0.000000106 35 1 -0.000000985 -0.000000260 0.000000444 36 1 -0.000000189 0.000000087 -0.000000016 37 1 0.000000751 -0.000000260 0.000000122 38 1 0.000001016 -0.000000264 0.000000085 39 1 0.000001221 -0.000000331 0.000000246 40 1 0.000000520 -0.000000260 0.000000289 41 1 0.000000304 -0.000000152 0.000000131 42 1 -0.000000405 0.000000312 -0.000000336 43 1 -0.000000122 0.000000330 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001221 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000590 RMS 0.000000082 Search for a local minimum. Step number 207 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 4.09D-12 DEPred=-2.32D-12 R=-1.76D+00 Trust test=-1.76D+00 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-4.92720123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20253 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05024 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 -0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15321 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A43 2.23261 0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00001 -0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00001 -0.00001 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00001 -0.00001 -0.80279 D7 1.26632 0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10561 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00005 0.00005 -3.06302 D80 0.07791 0.00000 0.00000 0.00005 0.00005 0.07796 D81 0.09101 0.00000 0.00000 0.00005 0.00005 0.09106 D82 -3.05119 0.00000 0.00000 0.00005 0.00005 -3.05114 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.120704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184789 5.343185 7.723523 2 9 0 -0.332771 7.422861 1.451158 3 9 0 2.956470 10.172030 4.812076 4 8 0 2.719881 5.928275 5.038330 5 1 0 1.770013 5.751504 5.008541 6 7 0 5.165560 6.084190 1.616190 7 7 0 4.921305 8.146233 2.518981 8 7 0 4.750159 7.190516 3.460051 9 7 0 1.883255 7.714275 8.752761 10 7 0 -0.100702 9.169685 15.948714 11 6 0 5.167460 7.431742 1.436026 12 6 0 4.895163 5.971166 2.902125 13 6 0 4.418458 7.541071 4.817354 14 6 0 2.919763 7.320819 5.137692 15 6 0 2.017161 8.107181 4.122113 16 6 0 1.204389 7.406629 3.225042 17 6 0 0.443669 8.112393 2.303400 18 6 0 0.410604 9.510715 2.296932 19 6 0 1.250645 10.169621 3.163455 20 6 0 2.056192 9.500042 4.038300 21 6 0 2.568442 7.838157 6.474820 22 6 0 2.205169 7.114601 7.599463 23 6 0 1.744216 5.491289 9.353241 24 6 0 1.633761 6.831452 9.734283 25 6 0 1.264325 7.310650 11.076050 26 6 0 1.086643 6.428561 12.150762 27 6 0 0.735389 6.902415 13.404896 28 6 0 0.556609 8.278246 13.604549 29 6 0 0.734845 9.169360 12.537014 30 6 0 1.085640 8.685209 11.287137 31 6 0 0.194129 8.770668 14.897388 32 1 0 5.361698 7.901440 0.481399 33 1 0 4.794999 5.055287 3.466188 34 1 0 1.195812 6.324236 3.179031 35 1 0 -0.316363 10.018578 1.665160 36 1 0 2.580952 8.914991 6.606244 37 1 0 1.577268 4.609405 9.956269 38 1 0 1.227836 5.360886 12.019519 39 1 0 0.600475 6.214928 14.232806 40 1 0 0.596698 10.233716 12.693935 41 1 0 1.225540 9.366181 10.455125 42 1 0 4.677850 8.588576 4.957671 43 1 0 5.001602 6.923034 5.505286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071472 0.000000 3 F 5.691200 5.447275 0.000000 4 O 2.799806 4.941687 4.256362 0.000000 5 H 2.776669 4.457590 4.581193 0.966635 0.000000 6 N 6.836197 5.661353 5.639522 4.209121 4.811285 7 N 6.514050 5.410067 3.636306 4.014066 4.675818 8 N 5.307631 5.470449 3.732924 2.864655 3.653744 9 N 2.602368 7.636039 4.766691 4.205560 4.229004 10 N 9.355177 14.604259 11.592053 11.725993 11.613394 11 C 7.265742 5.500259 4.878050 4.607347 5.208523 12 C 5.566540 5.616406 5.005367 3.049109 3.775156 13 C 4.273850 5.824039 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949706 15 C 4.542899 3.622771 2.371065 2.465948 2.529042 16 C 5.045326 2.347293 3.638119 2.787519 2.498047 17 C 6.330699 1.343365 4.104842 4.175087 3.827634 18 C 7.068517 2.372146 3.639330 5.067731 4.830372 19 C 6.705320 3.603312 2.372298 4.864445 4.815998 20 C 5.556695 4.088413 1.364111 3.768031 3.882628 21 C 2.816263 5.816071 2.891754 2.394595 2.672374 22 C 1.775872 6.658664 4.204979 2.869094 2.959775 23 C 1.694703 8.395699 6.633330 4.445372 4.352561 24 C 2.561587 8.533884 6.094025 4.903811 4.849483 25 C 3.994698 9.757143 7.091419 6.362678 6.285008 26 C 4.688754 10.839044 8.447847 7.314673 7.206713 27 C 6.067121 12.012647 9.458337 8.653703 8.537788 28 C 6.771413 12.215875 9.308777 9.142331 9.041468 29 C 6.317567 11.273254 8.100347 8.406858 8.332540 30 C 5.007654 10.017579 6.901960 7.022750 6.963889 31 C 8.196018 13.523879 10.550254 10.566913 10.458874 32 H 8.311785 5.796244 5.449355 5.624784 6.165829 33 H 5.002098 5.996647 5.601130 2.745879 3.466137 34 H 4.753204 2.555208 4.535667 2.436506 2.001209 35 H 8.051014 2.604575 4.542914 6.109634 5.808536 36 H 3.763383 6.106647 2.222656 3.376111 3.635647 37 H 2.427482 9.159732 7.701150 5.218343 5.081491 38 H 4.401325 10.880142 8.836431 7.161364 7.042752 39 H 6.755794 12.872473 10.486158 9.439939 9.309653 40 H 7.151525 11.626041 8.227759 9.036205 8.973971 41 H 4.956441 9.342176 5.957307 6.587406 6.559544 42 H 4.939418 6.225821 2.343432 3.304141 4.062891 43 H 3.918027 6.718728 3.901164 2.532557 3.473097 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948118 6.042040 0.000000 10 N 15.578031 14.374482 13.543068 7.605002 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781254 11.376279 15 C 4.503838 3.317470 2.957682 4.649215 12.061623 16 C 4.475279 3.854997 3.560115 5.577740 12.911370 17 C 5.184796 4.482950 4.553411 6.620057 13.697037 18 C 5.900346 4.717790 5.056472 6.861022 13.665610 19 C 5.866117 4.240660 4.605392 6.137528 12.895303 20 C 5.215633 3.514257 3.595239 5.044305 12.108646 21 C 5.781670 4.612975 3.777322 2.381983 9.932370 22 C 6.754644 5.852602 4.859781 1.339154 8.902270 23 C 8.480512 7.990602 6.830282 2.306854 7.773969 24 C 8.884562 8.037237 7.014760 1.343506 6.862569 25 C 10.305959 9.343187 8.376689 2.437963 5.390934 26 C 11.301919 10.508389 9.462050 3.719417 4.831976 27 C 12.620202 11.729114 10.728529 4.859946 3.508643 28 C 13.029853 11.914606 11.030860 5.061414 2.592649 29 C 12.182525 10.905697 10.120763 4.213869 3.512526 30 C 10.813799 9.585582 8.770752 2.828774 4.834504 31 C 14.433382 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452480 33 H 2.149057 3.235289 2.135708 6.595174 14.025321 34 H 4.273054 4.199361 3.669168 5.785434 13.146952 35 H 6.747836 5.627420 6.073650 7.770599 14.310382 36 H 6.292398 4.772207 4.192589 2.556567 9.723060 37 H 9.198247 8.888475 7.676602 3.343992 7.714995 38 H 11.147112 10.566935 9.434978 4.079182 5.631211 39 H 13.417753 12.633812 11.585504 5.824471 3.488062 40 H 12.681068 11.251199 10.572460 4.851357 3.494584 41 H 10.218708 8.839080 8.129424 2.461590 5.654825 42 H 4.204201 2.490411 2.050041 4.793420 11.998970 43 H 3.981910 3.228108 2.077921 4.571241 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521894 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786004 2.563215 1.569859 0.000000 16 C 4.348234 3.973241 3.589397 2.570623 1.398610 17 C 4.850755 4.975854 4.737649 3.845886 2.404916 18 C 5.262221 5.745079 5.127857 4.377378 2.807529 19 C 5.081480 5.565773 4.436180 3.846977 2.400047 20 C 4.552986 4.669434 3.166195 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431361 22 C 6.845707 5.532494 3.580594 2.571670 3.621122 23 C 8.841168 7.195529 5.650438 4.743411 5.855091 24 C 9.039273 7.619397 5.695111 4.798118 5.768096 25 C 10.400923 9.043796 7.012341 6.164794 7.039777 26 C 11.509345 10.012558 8.131270 7.303397 8.254867 27 C 12.774087 11.334864 9.365829 8.561146 9.447987 28 C 13.040302 11.776568 9.626635 8.842445 9.595784 29 C 12.078880 10.971225 8.707094 7.933533 8.578060 30 C 10.736704 9.601402 7.367144 6.560582 7.248408 31 C 14.413015 13.184205 10.998361 10.236348 10.948525 32 H 1.081507 3.131059 4.451974 5.289729 4.948035 33 H 3.147669 1.080293 2.854217 3.382760 4.178598 34 H 4.476452 3.726464 3.814477 2.793123 2.177823 35 H 6.067664 6.713541 6.204265 5.459752 3.890423 36 H 5.968350 5.267084 2.909332 2.193814 2.672325 37 H 9.666934 7.913518 6.563191 5.689705 6.816548 38 H 11.481264 9.846249 8.173400 7.352789 8.398464 39 H 13.641685 12.119740 10.246287 9.451095 10.383339 40 H 12.469299 11.511979 9.159514 8.424868 8.945166 41 H 10.031198 9.057597 6.731286 5.943820 6.505289 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764065 2.371305 1.375023 0.000000 20 C 2.401944 2.745118 2.395920 1.364769 0.000000 21 C 3.550763 4.689415 4.990838 4.258808 2.993475 22 C 4.496932 5.669811 6.089225 5.470139 4.288870 23 C 6.443195 7.632946 8.229569 7.774564 6.664535 24 C 6.548695 7.633817 7.999297 7.380103 6.304288 25 C 7.851824 8.847353 9.090767 8.413267 7.412855 26 C 8.979920 10.010957 10.346723 9.736226 8.728463 27 C 10.203119 11.171051 11.414709 10.762306 9.809450 28 C 10.436164 11.302931 11.375522 10.633693 9.759850 29 C 9.488968 10.292173 10.250899 9.440878 8.607175 30 C 8.163715 9.024842 9.053227 8.259837 7.358774 31 C 11.795122 12.613649 12.624026 11.864167 11.041696 32 H 5.005560 5.248923 5.513552 5.407294 5.112088 33 H 4.298771 5.443532 6.359317 6.229807 5.252068 34 H 1.083405 2.128370 3.398279 3.845807 3.400638 35 H 3.401205 2.149079 1.088826 2.173296 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685516 37 H 7.298830 8.492490 9.167845 8.784361 7.692207 38 H 9.029311 10.128608 10.602719 10.077416 9.028768 39 H 11.088541 12.080385 12.383996 11.772546 10.809211 40 H 9.900588 10.605972 10.423772 9.553104 8.808429 41 H 7.490955 8.284560 8.200069 7.335843 6.471750 42 H 4.057578 5.019979 5.112657 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485816 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804267 2.433795 0.000000 24 C 3.537115 2.228035 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736674 3.022748 2.510185 1.401663 27 C 7.229222 5.992356 4.407371 3.779617 2.422799 28 C 7.421199 6.335052 5.220265 4.269945 2.798288 29 C 6.471814 5.546467 4.968244 3.758878 2.422719 30 C 5.106329 4.161621 3.791412 2.479558 1.402105 31 C 8.800375 7.748971 6.625305 5.700066 4.228427 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664095 5.294521 6.644905 7.241354 8.686905 34 H 3.877924 4.602575 6.254232 6.589416 7.958682 35 H 6.017405 7.071574 9.156906 8.892216 9.919491 36 H 1.084896 2.090239 4.468541 3.875943 4.928142 37 H 4.850542 3.496399 1.081311 2.233823 2.940845 38 H 6.219147 4.854647 2.718951 2.747662 2.166344 39 H 8.166647 6.883727 5.063789 4.656661 3.406818 40 H 6.950098 6.186251 5.913345 4.627141 3.406991 41 H 4.470019 3.766178 4.061769 2.666666 2.147617 42 H 2.704528 3.907149 6.125392 5.930429 7.121784 43 H 2.774475 3.498902 5.240917 5.406955 6.719442 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427398 1.401957 0.000000 30 C 2.416260 2.790329 2.411617 1.385515 0.000000 31 C 3.718333 2.451706 1.430141 2.454118 3.719679 32 H 12.514772 13.762905 13.980270 12.975101 11.647443 33 H 9.542516 10.893587 11.451541 10.755944 9.386315 34 H 8.973002 10.252541 10.626297 9.791786 8.445574 35 H 11.171593 12.191721 12.097101 10.955520 9.814577 36 H 6.257554 7.326543 7.312981 6.216659 4.919300 37 H 2.892377 4.226072 5.273717 5.306893 4.315679 38 H 1.084938 2.130278 3.387308 3.874960 3.407012 39 H 2.148699 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398521 2.147971 1.084222 42 H 8.324842 9.473212 9.583811 8.563355 7.278423 43 H 7.728762 8.978020 9.337700 8.526218 7.202071 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012839 5.207628 3.827118 0.000000 35 H 13.300742 6.174458 7.348740 4.269267 0.000000 36 H 8.629069 6.802467 5.446032 4.514024 5.833237 37 H 6.606348 10.720661 7.257669 7.001222 10.079061 38 H 4.580097 12.516847 9.272407 8.892880 11.458246 39 H 2.671814 14.649736 11.612875 11.070335 13.162601 40 H 2.675403 13.315057 11.383899 10.304192 11.068597 41 H 4.599146 10.896260 8.953775 7.886436 8.947993 42 H 10.905727 4.580045 3.836974 4.518339 6.150423 43 H 10.711542 5.130925 2.772920 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546902 0.000000 38 H 6.615598 2.223473 0.000000 39 H 8.329291 4.671253 2.453896 0.000000 40 H 6.537299 6.331604 4.959601 4.303347 0.000000 41 H 4.105436 4.795778 4.299968 4.959030 2.482000 42 H 2.687252 7.101647 8.496487 10.406120 8.900116 43 H 3.322582 6.073730 7.688749 9.800048 9.057619 41 42 43 41 H 0.000000 42 H 6.537975 0.000000 43 H 6.687939 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2348585372 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1717 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1767. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 3351 2686. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000299 -0.000000020 0.000000114 2 9 -0.000000789 -0.000000222 0.000000326 3 9 -0.000000397 0.000000277 0.000000129 4 8 -0.000000156 0.000000102 -0.000000097 5 1 -0.000000031 -0.000000035 0.000000013 6 7 -0.000000672 0.000000420 -0.000000524 7 7 -0.000000604 0.000000376 -0.000000335 8 7 -0.000000569 0.000000362 -0.000000426 9 7 0.000000223 -0.000000203 0.000000100 10 7 0.000001140 -0.000000435 0.000000330 11 6 -0.000000779 0.000000415 -0.000000427 12 6 -0.000000257 0.000000411 -0.000000400 13 6 -0.000000337 0.000000281 -0.000000290 14 6 -0.000000245 0.000000245 -0.000000183 15 6 -0.000000366 -0.000000322 0.000000159 16 6 -0.000000467 0.000000003 0.000000140 17 6 -0.000000724 -0.000000233 0.000000284 18 6 -0.000001038 -0.000000336 0.000000108 19 6 -0.000000832 0.000000683 0.000000177 20 6 -0.000000673 -0.000000287 0.000000044 21 6 -0.000000129 0.000000020 0.000000032 22 6 0.000000175 0.000000004 0.000000084 23 6 0.000000626 -0.000000036 -0.000000070 24 6 0.000000538 -0.000000072 -0.000000108 25 6 0.000000622 -0.000000210 0.000000153 26 6 0.000000906 -0.000000216 0.000000100 27 6 0.000000997 -0.000000233 0.000000191 28 6 0.000000894 -0.000000335 0.000000252 29 6 0.000000646 -0.000000276 0.000000283 30 6 0.000000510 -0.000000216 0.000000168 31 6 0.000001043 -0.000000396 0.000000226 32 1 -0.000000975 0.000000480 -0.000000463 33 1 -0.000000211 0.000000372 -0.000000424 34 1 -0.000000415 -0.000000016 0.000000135 35 1 -0.000001087 -0.000000139 0.000000371 36 1 -0.000000202 0.000000030 -0.000000051 37 1 0.000000804 0.000000002 -0.000000060 38 1 0.000000963 -0.000000138 0.000000100 39 1 0.000001205 -0.000000292 0.000000162 40 1 0.000000557 -0.000000304 0.000000270 41 1 0.000000324 -0.000000191 0.000000209 42 1 -0.000000385 0.000000318 -0.000000356 43 1 -0.000000133 0.000000363 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001205 RMS 0.000000442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000071 Search for a local minimum. Step number 208 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 4.55D-13 DEPred=-1.12D-11 R=-4.06D-02 Trust test=-4.06D-02 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-4.16395626D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20253 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 -0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 -0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12280 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15321 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10775 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00001 0.00001 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40450 0.00000 0.00000 0.00000 0.00000 -2.40450 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00001 -0.00001 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10561 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 -0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 -0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06302 -0.00000 0.00000 -0.00006 -0.00006 -3.06308 D80 0.07796 -0.00000 0.00000 -0.00005 -0.00005 0.07791 D81 0.09106 -0.00000 0.00000 -0.00006 -0.00006 0.09100 D82 -3.05114 -0.00000 0.00000 -0.00006 -0.00006 -3.05120 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00001 0.00001 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.198543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184804 5.343186 7.723525 2 9 0 -0.332777 7.422831 1.451170 3 9 0 2.956452 10.172031 4.812074 4 8 0 2.719899 5.928275 5.038334 5 1 0 1.770033 5.751496 5.008543 6 7 0 5.165566 6.084203 1.616187 7 7 0 4.921300 8.146246 2.518975 8 7 0 4.750163 7.190529 3.460047 9 7 0 1.883259 7.714276 8.752760 10 7 0 -0.100704 9.169688 15.948711 11 6 0 5.167456 7.431754 1.436021 12 6 0 4.895176 5.971180 2.902124 13 6 0 4.418462 7.541085 4.817351 14 6 0 2.919770 7.320821 5.137692 15 6 0 2.017158 8.107174 4.122116 16 6 0 1.204389 7.406614 3.225048 17 6 0 0.443660 8.112371 2.303408 18 6 0 0.410583 9.510693 2.296939 19 6 0 1.250620 10.169608 3.163459 20 6 0 2.056176 9.500035 4.038301 21 6 0 2.568448 7.838159 6.474820 22 6 0 2.205178 7.114602 7.599464 23 6 0 1.744227 5.491290 9.353241 24 6 0 1.633765 6.831453 9.734282 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086579 6.428556 12.150745 27 6 0 0.735325 6.902410 13.404879 28 6 0 0.556608 8.278248 13.604547 29 6 0 0.734907 9.169367 12.537027 30 6 0 1.085702 8.685216 11.287150 31 6 0 0.194127 8.770670 14.897385 32 1 0 5.361687 7.901452 0.481392 33 1 0 4.795020 5.055302 3.466189 34 1 0 1.195821 6.324221 3.179038 35 1 0 -0.316392 10.018548 1.665170 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577285 4.609405 9.956270 38 1 0 1.227717 5.360875 12.019491 39 1 0 0.600359 6.214919 14.232777 40 1 0 0.596810 10.233727 12.693959 41 1 0 1.225651 9.366192 10.455150 42 1 0 4.677846 8.588592 4.957664 43 1 0 5.001613 6.923055 5.505282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071462 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776667 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661355 5.639523 4.209120 4.811280 7 N 6.514053 5.410070 3.636308 4.014066 4.675816 8 N 5.307634 5.470451 3.732925 2.864655 3.653742 9 N 2.602368 7.636031 4.766688 4.205559 4.229005 10 N 9.355178 14.604248 11.592048 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566543 5.616409 5.005368 3.049109 3.775153 13 C 4.273855 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542893 3.622771 2.371065 2.465948 2.529040 16 C 5.045319 2.347293 3.638119 2.787518 2.498044 17 C 6.330690 1.343365 4.104842 4.175087 3.827630 18 C 7.068508 2.372146 3.639330 5.067731 4.830368 19 C 6.705314 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658659 4.204976 2.869093 2.959777 23 C 1.694703 8.395685 6.633327 4.445370 4.352559 24 C 2.561587 8.533872 6.094022 4.903810 4.849483 25 C 3.994698 9.757131 7.091415 6.362677 6.285008 26 C 4.688753 10.839007 8.447847 7.314671 7.206703 27 C 6.067121 12.012612 9.458336 8.653702 8.537779 28 C 6.771413 12.215863 9.308773 9.142331 9.041469 29 C 6.317567 11.273268 8.100339 8.406858 8.332550 30 C 5.007655 10.017594 6.901951 7.022750 6.963901 31 C 8.196018 13.523868 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165824 33 H 5.002101 5.996649 5.601130 2.745879 3.466135 34 H 4.753196 2.555207 4.535667 2.436507 2.001205 35 H 8.051003 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159718 7.701146 5.218341 5.081488 38 H 4.401324 10.880083 8.836436 7.161362 7.042733 39 H 6.755793 12.872423 10.486160 9.439936 9.309639 40 H 7.151527 11.626073 8.227747 9.036206 8.973988 41 H 4.956443 9.342216 5.957295 6.587408 6.559566 42 H 4.939423 6.225821 2.343432 3.304142 4.062891 43 H 3.918035 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948120 6.042041 0.000000 10 N 15.578031 14.374483 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536799 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123630 14 C 4.355895 3.397812 2.486324 3.781254 11.376278 15 C 4.503839 3.317472 2.957683 4.649212 12.061618 16 C 4.475280 3.854999 3.560116 5.577735 12.911363 17 C 5.184798 4.482953 4.553413 6.620051 13.697027 18 C 5.900350 4.717795 5.056475 6.861014 13.665598 19 C 5.866122 4.240665 4.605396 6.137522 12.895293 20 C 5.215635 3.514261 3.595241 5.044300 12.108639 21 C 5.781670 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830286 2.306854 7.773970 24 C 8.884564 8.037240 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390933 26 C 11.301930 10.508403 9.462066 3.719419 4.831976 27 C 12.620212 11.729127 10.728542 4.859947 3.508643 28 C 13.029854 11.914607 11.030862 5.061413 2.592649 29 C 12.182517 10.905688 10.120753 4.213867 3.512525 30 C 10.813791 9.585572 8.770741 2.828772 4.834504 31 C 14.433382 13.265033 12.412373 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025322 34 H 4.273054 4.199363 3.669169 5.785430 13.146947 35 H 6.747840 5.627426 6.073653 7.770590 14.310368 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198248 8.888477 7.676605 3.343991 7.714997 38 H 11.147134 10.566960 9.435006 4.079186 5.631210 39 H 13.417769 12.633831 11.585525 5.824472 3.488062 40 H 12.681053 11.251182 10.572442 4.851354 3.494584 41 H 10.218691 8.839059 8.129401 2.461586 5.654825 42 H 4.204201 2.490411 2.050041 4.793423 11.998972 43 H 3.981911 3.228107 2.077921 4.571245 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332063 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563214 1.569858 0.000000 16 C 4.348235 3.973242 3.589398 2.570623 1.398610 17 C 4.850757 4.975857 4.737650 3.845886 2.404916 18 C 5.262225 5.745083 5.127858 4.377378 2.807529 19 C 5.081485 5.565777 4.436182 3.846978 2.400049 20 C 4.552989 4.669436 3.166196 2.589098 1.395926 21 C 5.684146 4.654400 2.501602 1.476136 2.431359 22 C 6.845708 5.532496 3.580596 2.571670 3.621119 23 C 8.841170 7.195532 5.650442 4.743410 5.855085 24 C 9.039275 7.619400 5.695115 4.798117 5.768091 25 C 10.400925 9.043799 7.012345 6.164793 7.039772 26 C 11.509357 10.012572 8.131288 7.303399 8.254855 27 C 12.774097 11.334876 9.365845 8.561147 9.447976 28 C 13.040303 11.776570 9.626637 8.842445 9.595779 29 C 12.078871 10.971216 8.707082 7.933530 8.578062 30 C 10.736695 9.601393 7.367131 6.560579 7.248411 31 C 14.413016 13.184206 10.998363 10.236347 10.948520 32 H 1.081507 3.131058 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178598 34 H 4.476453 3.726466 3.814478 2.793124 2.177823 35 H 6.067669 6.713545 6.204266 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666935 7.913520 6.563195 5.689704 6.816541 38 H 11.481286 9.846274 8.173432 7.352794 8.398447 39 H 13.641702 12.119759 10.246310 9.451097 10.383324 40 H 12.469284 11.511963 9.159493 8.424864 8.945173 41 H 10.031180 9.057578 6.731259 5.943815 6.505301 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364769 0.000000 21 C 3.550762 4.689413 4.990836 4.258807 2.993473 22 C 4.496928 5.669805 6.089219 5.470135 4.288866 23 C 6.443186 7.632934 8.229557 7.774555 6.664529 24 C 6.548688 7.633806 7.999286 7.380095 6.304282 25 C 7.851816 8.847343 9.090755 8.413257 7.412849 26 C 8.979897 10.010926 10.346692 9.736205 8.728451 27 C 10.203098 11.171022 11.414680 10.762285 9.809439 28 C 10.436157 11.302921 11.375510 10.633683 9.759843 29 C 9.488976 10.292183 10.250906 9.440880 8.607174 30 C 8.163724 9.024854 9.053236 8.259841 7.358775 31 C 11.795115 12.613639 12.624013 11.864157 11.041690 32 H 5.005561 5.248925 5.513556 5.407299 5.112090 33 H 4.298773 5.443534 6.359320 6.229811 5.252069 34 H 1.083405 2.128369 3.398279 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298820 8.492477 9.167833 8.784352 7.692201 38 H 9.029276 10.128561 10.602674 10.077387 9.028753 39 H 11.088511 12.080344 12.383955 11.772518 10.809196 40 H 9.900606 10.605996 10.423794 9.553115 8.808432 41 H 7.490980 8.284593 8.200099 7.335861 6.471757 42 H 4.057578 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169838 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510185 1.401663 27 C 7.229224 5.992357 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644908 7.241356 8.686908 34 H 3.877924 4.602572 6.254223 6.589409 7.958675 35 H 6.017403 7.071567 9.156891 8.892203 9.919476 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219153 4.854650 2.718948 2.747663 2.166344 39 H 8.166650 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186248 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704529 3.907152 6.125398 5.930434 7.121790 43 H 2.774476 3.498905 5.240926 5.406962 6.719449 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514782 13.762915 13.980270 12.975093 11.647435 33 H 9.542530 10.893599 11.451543 10.755936 9.386306 34 H 8.972979 10.252521 10.626291 9.791795 8.445585 35 H 11.171556 12.191685 12.097086 10.955529 9.814588 36 H 6.257557 7.326546 7.312980 6.216654 4.919294 37 H 2.892374 4.226071 5.273719 5.306897 4.315684 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324865 9.473232 9.583814 8.563341 7.278408 43 H 7.728790 8.978044 9.337704 8.526203 7.202053 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012833 5.207629 3.827120 0.000000 35 H 13.300727 6.174464 7.348743 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606351 10.720661 7.257671 7.001212 10.079046 38 H 4.580096 12.516867 9.272432 8.892843 11.458192 39 H 2.671814 14.649751 11.612894 11.070305 13.162552 40 H 2.675402 13.315042 11.383883 10.304211 11.068623 41 H 4.599145 10.896243 8.953756 7.886462 8.948029 42 H 10.905730 4.580045 3.836974 4.518339 6.150424 43 H 10.711545 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615606 2.223463 0.000000 39 H 8.329295 4.671249 2.453895 0.000000 40 H 6.537290 6.331609 4.959601 4.303347 0.000000 41 H 4.105424 4.795784 4.299968 4.959029 2.482000 42 H 2.687251 7.101652 8.496525 10.406149 8.900089 43 H 3.322580 6.073737 7.688798 9.800084 9.057589 41 42 43 41 H 0.000000 42 H 6.537940 0.000000 43 H 6.687900 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156147 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350710617 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000048 -0.000028 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1979. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1979. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 945 573. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000395 0.000000034 -0.000000002 2 9 -0.000000799 -0.000000206 0.000000321 3 9 -0.000000672 0.000000097 -0.000000133 4 8 -0.000000056 0.000000097 -0.000000103 5 1 -0.000000057 0.000000021 0.000000015 6 7 -0.000000496 0.000000444 -0.000000416 7 7 -0.000000804 0.000000395 -0.000000401 8 7 -0.000000330 0.000000357 -0.000000357 9 7 0.000000268 -0.000000164 0.000000066 10 7 0.000001130 -0.000000424 0.000000350 11 6 -0.000000773 0.000000454 -0.000000464 12 6 -0.000000575 0.000000360 -0.000000411 13 6 -0.000000224 0.000000284 -0.000000325 14 6 -0.000000257 -0.000000021 0.000000017 15 6 -0.000000448 0.000000171 0.000000028 16 6 -0.000000534 -0.000000068 0.000000136 17 6 -0.000000759 -0.000000117 0.000000251 18 6 -0.000000944 -0.000000256 0.000000237 19 6 -0.000000776 0.000000232 0.000000238 20 6 -0.000000518 -0.000000043 0.000000117 21 6 -0.000000106 0.000000046 0.000000014 22 6 0.000000138 0.000000027 -0.000000123 23 6 0.000000573 -0.000000070 0.000000004 24 6 0.000000498 -0.000000056 0.000000028 25 6 0.000000651 -0.000000189 0.000000107 26 6 0.000000884 -0.000000200 0.000000122 27 6 0.000001042 -0.000000316 0.000000185 28 6 0.000000890 -0.000000296 0.000000241 29 6 0.000000624 -0.000000267 0.000000196 30 6 0.000000514 -0.000000227 0.000000174 31 6 0.000001011 -0.000000351 0.000000361 32 1 -0.000000953 0.000000491 -0.000000471 33 1 -0.000000214 0.000000354 -0.000000441 34 1 -0.000000388 -0.000000058 0.000000092 35 1 -0.000001040 -0.000000147 0.000000374 36 1 -0.000000178 0.000000013 -0.000000044 37 1 0.000000778 -0.000000117 0.000000029 38 1 0.000001000 -0.000000193 0.000000102 39 1 0.000001221 -0.000000307 0.000000214 40 1 0.000000531 -0.000000284 0.000000282 41 1 0.000000301 -0.000000177 0.000000172 42 1 -0.000000405 0.000000320 -0.000000345 43 1 -0.000000142 0.000000355 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001221 RMS 0.000000433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000031 Search for a local minimum. Step number 209 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -2.00D-11 DEPred=-1.20D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.32174071D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 -0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00281 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40450 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10561 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10156 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06308 0.00000 0.00000 0.00004 0.00004 -3.06304 D80 0.07791 0.00000 0.00000 0.00004 0.00004 0.07795 D81 0.09100 0.00000 0.00000 0.00004 0.00004 0.09104 D82 -3.05120 0.00000 0.00000 0.00004 0.00004 -3.05115 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.742918D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184792 5.343186 7.723523 2 9 0 -0.332770 7.422851 1.451159 3 9 0 2.956463 10.172030 4.812077 4 8 0 2.719885 5.928275 5.038332 5 1 0 1.770018 5.751501 5.008539 6 7 0 5.165561 6.084194 1.616190 7 7 0 4.921305 8.146237 2.518981 8 7 0 4.750160 7.190520 3.460051 9 7 0 1.883255 7.714276 8.752760 10 7 0 -0.100700 9.169685 15.948714 11 6 0 5.167460 7.431746 1.436026 12 6 0 4.895165 5.971170 2.902125 13 6 0 4.418458 7.541075 4.817354 14 6 0 2.919764 7.320820 5.137692 15 6 0 2.017160 8.107179 4.122113 16 6 0 1.204390 7.406624 3.225042 17 6 0 0.443668 8.112386 2.303400 18 6 0 0.410599 9.510708 2.296932 19 6 0 1.250637 10.169618 3.163456 20 6 0 2.056186 9.500039 4.038300 21 6 0 2.568443 7.838158 6.474820 22 6 0 2.205170 7.114602 7.599463 23 6 0 1.744218 5.491290 9.353240 24 6 0 1.633761 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076050 26 6 0 1.086625 6.428560 12.150757 27 6 0 0.735373 6.902413 13.404891 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734863 9.169362 12.537019 30 6 0 1.085658 8.685211 11.287141 31 6 0 0.194130 8.770667 14.897388 32 1 0 5.361698 7.901444 0.481399 33 1 0 4.795002 5.055292 3.466188 34 1 0 1.195816 6.324231 3.179031 35 1 0 -0.316370 10.018568 1.665160 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577272 4.609406 9.956269 38 1 0 1.227803 5.360883 12.019511 39 1 0 0.600444 6.214925 14.232798 40 1 0 0.596731 10.233719 12.693943 41 1 0 1.225571 9.366185 10.455133 42 1 0 4.677848 8.588581 4.957670 43 1 0 5.001604 6.923040 5.505286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071470 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941688 4.256362 0.000000 5 H 2.776670 4.457587 4.581192 0.966635 0.000000 6 N 6.836198 5.661351 5.639523 4.209121 4.811281 7 N 6.514051 5.410068 3.636308 4.014067 4.675817 8 N 5.307632 5.470448 3.732925 2.864655 3.653742 9 N 2.602368 7.636038 4.766688 4.205559 4.229007 10 N 9.355177 14.604260 11.592050 11.725992 11.613397 11 C 7.265743 5.500259 4.878052 4.607348 5.208521 12 C 5.566540 5.616404 5.005367 3.049108 3.775152 13 C 4.273851 5.824038 3.009881 2.352681 3.202087 14 C 3.337325 4.917308 2.869978 1.410321 1.949707 15 C 4.542897 3.622772 2.371065 2.465948 2.529040 16 C 5.045324 2.347293 3.638119 2.787519 2.498045 17 C 6.330696 1.343365 4.104842 4.175088 3.827631 18 C 7.068514 2.372146 3.639330 5.067732 4.830369 19 C 6.705319 3.603313 2.372298 4.864447 4.815999 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816072 2.891752 2.394595 2.672377 22 C 1.775872 6.658664 4.204976 2.869093 2.959778 23 C 1.694703 8.395695 6.633327 4.445370 4.352563 24 C 2.561587 8.533882 6.094021 4.903810 4.849486 25 C 3.994698 9.757142 7.091415 6.362676 6.285010 26 C 4.688753 10.839036 8.447845 7.314671 7.206713 27 C 6.067120 12.012639 9.458334 8.653701 8.537788 28 C 6.771412 12.215875 9.308774 9.142330 9.041471 29 C 6.317567 11.273261 8.100344 8.406858 8.332546 30 C 5.007654 10.017586 6.901955 7.022749 6.963896 31 C 8.196017 13.523879 10.550251 10.566911 10.458877 32 H 8.311786 5.796245 5.449357 5.624785 6.165826 33 H 5.002098 5.996643 5.601130 2.745878 3.466133 34 H 4.753202 2.555207 4.535667 2.436507 2.001206 35 H 8.051011 2.604575 4.542915 6.109635 5.808534 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159728 7.701146 5.218341 5.081492 38 H 4.401324 10.880127 8.836430 7.161362 7.042748 39 H 6.755793 12.872461 10.486156 9.439936 9.309651 40 H 7.151526 11.626054 8.227754 9.036205 8.973979 41 H 4.956442 9.342190 5.957302 6.587407 6.559554 42 H 4.939419 6.225820 2.343432 3.304141 4.062890 43 H 3.918029 6.718728 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948118 6.042039 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807345 14.331875 13 C 3.595569 2.429320 1.440551 4.684515 12.123627 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957681 4.649214 12.061623 16 C 4.475277 3.854998 3.560114 5.577739 12.911370 17 C 5.184795 4.482951 4.553411 6.620056 13.697037 18 C 5.900346 4.717791 5.056472 6.861020 13.665609 19 C 5.866119 4.240663 4.605394 6.137527 12.895302 20 C 5.215633 3.514259 3.595239 5.044303 12.108644 21 C 5.781670 4.612975 3.777322 2.381982 9.932369 22 C 6.754644 5.852602 4.859781 1.339154 8.902270 23 C 8.480511 7.990602 6.830282 2.306854 7.773969 24 C 8.884561 8.037237 7.014760 1.343506 6.862568 25 C 10.305959 9.343186 8.376689 2.437962 5.390933 26 C 11.301920 10.508392 9.462053 3.719417 4.831976 27 C 12.620203 11.729116 10.728531 4.859946 3.508643 28 C 13.029852 11.914605 11.030859 5.061413 2.592649 29 C 12.182522 10.905694 10.120759 4.213868 3.512525 30 C 10.813797 9.585578 8.770748 2.828774 4.834504 31 C 14.433381 13.265031 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595173 14.025319 34 H 4.273052 4.199362 3.669168 5.785435 13.146953 35 H 6.747835 5.627421 6.073649 7.770598 14.310383 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198246 8.888474 7.676602 3.343991 7.714994 38 H 11.147116 10.566940 9.434984 4.079183 5.631210 39 H 13.417756 12.633816 11.585508 5.824471 3.488062 40 H 12.681064 11.251194 10.572455 4.851356 3.494584 41 H 10.218704 8.839074 8.129417 2.461590 5.654825 42 H 4.204201 2.490410 2.050041 4.793420 11.998969 43 H 3.981910 3.228107 2.077921 4.571241 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521894 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973238 3.589397 2.570623 1.398610 17 C 4.850755 4.975852 4.737649 3.845886 2.404916 18 C 5.262222 5.745078 5.127857 4.377378 2.807529 19 C 5.081482 5.565774 4.436181 3.846979 2.400049 20 C 4.552988 4.669433 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580594 2.571670 3.621121 23 C 8.841168 7.195529 5.650438 4.743409 5.855088 24 C 9.039272 7.619397 5.695111 4.798117 5.768094 25 C 10.400923 9.043796 7.012341 6.164793 7.039776 26 C 11.509347 10.012560 8.131273 7.303397 8.254864 27 C 12.774089 11.334866 9.365832 8.561145 9.447984 28 C 13.040302 11.776567 9.626635 8.842445 9.595783 29 C 12.078877 10.971222 8.707090 7.933532 8.578062 30 C 10.736701 9.601398 7.367140 6.560581 7.248409 31 C 14.413015 13.184204 10.998360 10.236347 10.948525 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178595 34 H 4.476452 3.726461 3.814478 2.793124 2.177823 35 H 6.067664 6.713539 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672326 37 H 9.666933 7.913517 6.563191 5.689704 6.816545 38 H 11.481269 9.846254 8.173407 7.352789 8.398459 39 H 13.641688 12.119743 10.246291 9.451095 10.383335 40 H 12.469295 11.511974 9.159508 8.424867 8.945169 41 H 10.031194 9.057592 6.731278 5.943819 6.505294 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990838 4.258809 2.993474 22 C 4.496932 5.669810 6.089223 5.470138 4.288868 23 C 6.443193 7.632943 8.229565 7.774562 6.664532 24 C 6.548694 7.633814 7.999294 7.380101 6.304285 25 C 7.851823 8.847352 9.090765 8.413265 7.412853 26 C 8.979914 10.010949 10.346715 9.736221 8.728459 27 C 10.203114 11.171044 11.414702 10.762301 9.809447 28 C 10.436164 11.302930 11.375521 10.633691 9.759848 29 C 9.488973 10.292178 10.250904 9.440880 8.607175 30 C 8.163720 9.024848 9.053231 8.259839 7.358775 31 C 11.795122 12.613648 12.624025 11.864166 11.041695 32 H 5.005560 5.248924 5.513553 5.407297 5.112089 33 H 4.298768 5.443529 6.359315 6.229807 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898283 2.685516 37 H 7.298827 8.492486 9.167842 8.784358 7.692204 38 H 9.029301 10.128595 10.602707 10.077408 9.028763 39 H 11.088533 12.080375 12.383986 11.772539 10.809207 40 H 9.900596 10.605982 10.423781 9.553109 8.808431 41 H 7.490964 8.284572 8.200080 7.335850 6.471753 42 H 4.057577 5.019979 5.112656 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537114 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736673 3.022747 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220265 4.269945 2.798287 29 C 6.471813 5.546467 4.968244 3.758878 2.422719 30 C 5.106328 4.161621 3.791412 2.479557 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879503 10.032858 11.374714 33 H 4.664094 5.294520 6.644905 7.241353 8.686905 34 H 3.877926 4.602575 6.254230 6.589415 7.958682 35 H 6.017405 7.071573 9.156902 8.892213 9.919489 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496398 1.081311 2.233822 2.940845 38 H 6.219148 4.854647 2.718950 2.747662 2.166344 39 H 8.166647 6.883727 5.063788 4.656661 3.406818 40 H 6.950097 6.186250 5.913345 4.627141 3.406991 41 H 4.470018 3.766177 4.061770 2.666666 2.147617 42 H 2.704528 3.907150 6.125393 5.930429 7.121785 43 H 2.774475 3.498902 5.240919 5.406956 6.719443 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454118 3.719678 32 H 12.514773 13.762907 13.980269 12.975099 11.647441 33 H 9.542518 10.893588 11.451540 10.755941 9.386312 34 H 8.972997 10.252537 10.626297 9.791791 8.445579 35 H 11.171585 12.191714 12.097100 10.955526 9.814583 36 H 6.257554 7.326544 7.312981 6.216658 4.919299 37 H 2.892375 4.226071 5.273717 5.306893 4.315680 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148699 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324847 9.473216 9.583811 8.563350 7.278418 43 H 7.728768 8.978025 9.337699 8.526213 7.202065 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012839 5.207629 3.827114 0.000000 35 H 13.300742 6.174460 7.348737 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514026 5.833237 37 H 6.606348 10.720660 7.257668 7.001220 10.079058 38 H 4.580096 12.516851 9.272412 8.892870 11.458232 39 H 2.671814 14.649739 11.612878 11.070328 13.162590 40 H 2.675402 13.315053 11.383894 10.304200 11.068609 41 H 4.599145 10.896256 8.953769 7.886446 8.948006 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711541 5.130924 2.772921 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615600 2.223469 0.000000 39 H 8.329291 4.671251 2.453896 0.000000 40 H 6.537297 6.331604 4.959601 4.303347 0.000000 41 H 4.105433 4.795780 4.299968 4.959029 2.482000 42 H 2.687251 7.101647 8.496496 10.406126 8.900108 43 H 3.322580 6.073731 7.688761 9.800056 9.057610 41 42 43 41 H 0.000000 42 H 6.537965 0.000000 43 H 6.687927 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156150 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350097998 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000035 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1904 750. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2504 1761. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000338 -0.000000047 -0.000000043 2 9 -0.000000744 -0.000000156 0.000000393 3 9 -0.000000567 0.000000143 -0.000000054 4 8 -0.000000068 0.000000074 -0.000000133 5 1 -0.000000114 -0.000000031 0.000000031 6 7 -0.000000691 0.000000437 -0.000000473 7 7 -0.000000604 0.000000408 -0.000000405 8 7 -0.000000558 0.000000338 -0.000000375 9 7 0.000000249 -0.000000022 -0.000000015 10 7 0.000001131 -0.000000423 0.000000354 11 6 -0.000000777 0.000000430 -0.000000416 12 6 -0.000000238 0.000000382 -0.000000464 13 6 -0.000000368 0.000000301 -0.000000342 14 6 -0.000000208 0.000000268 -0.000000141 15 6 -0.000000443 -0.000000098 0.000000041 16 6 -0.000000506 -0.000000004 0.000000132 17 6 -0.000000717 -0.000000077 0.000000247 18 6 -0.000000838 -0.000000097 0.000000328 19 6 -0.000000922 -0.000000094 0.000000097 20 6 -0.000000662 0.000000056 0.000000057 21 6 -0.000000083 0.000000040 -0.000000141 22 6 0.000000167 0.000000005 0.000000073 23 6 0.000000615 -0.000000115 0.000000003 24 6 0.000000491 -0.000000162 0.000000117 25 6 0.000000619 -0.000000177 0.000000138 26 6 0.000000889 -0.000000227 0.000000148 27 6 0.000000995 -0.000000250 0.000000193 28 6 0.000000887 -0.000000302 0.000000264 29 6 0.000000650 -0.000000273 0.000000272 30 6 0.000000507 -0.000000184 0.000000185 31 6 0.000001036 -0.000000387 0.000000260 32 1 -0.000000975 0.000000470 -0.000000445 33 1 -0.000000212 0.000000360 -0.000000416 34 1 -0.000000401 -0.000000040 0.000000135 35 1 -0.000001012 -0.000000196 0.000000438 36 1 -0.000000206 0.000000080 -0.000000032 37 1 0.000000772 -0.000000125 0.000000033 38 1 0.000000981 -0.000000209 0.000000092 39 1 0.000001208 -0.000000317 0.000000192 40 1 0.000000547 -0.000000281 0.000000271 41 1 0.000000325 -0.000000160 0.000000162 42 1 -0.000000382 0.000000328 -0.000000346 43 1 -0.000000113 0.000000334 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001208 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000024 Search for a local minimum. Step number 210 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 1.77D-11 DEPred=-5.74D-12 R=-3.09D+00 Trust test=-3.09D+00 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-9.87000243D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 -0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 -0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10561 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10156 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06304 -0.00000 0.00000 -0.00004 -0.00004 -3.06308 D80 0.07795 -0.00000 0.00000 -0.00004 -0.00004 0.07791 D81 0.09104 -0.00000 0.00000 -0.00004 -0.00004 0.09100 D82 -3.05115 -0.00000 0.00000 -0.00004 -0.00004 -3.05120 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.397489D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184804 5.343186 7.723525 2 9 0 -0.332777 7.422831 1.451169 3 9 0 2.956452 10.172031 4.812074 4 8 0 2.719898 5.928275 5.038334 5 1 0 1.770032 5.751496 5.008543 6 7 0 5.165566 6.084202 1.616188 7 7 0 4.921300 8.146245 2.518975 8 7 0 4.750163 7.190529 3.460047 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100704 9.169688 15.948711 11 6 0 5.167456 7.431754 1.436021 12 6 0 4.895175 5.971180 2.902124 13 6 0 4.418462 7.541085 4.817351 14 6 0 2.919770 7.320821 5.137692 15 6 0 2.017158 8.107174 4.122115 16 6 0 1.204389 7.406614 3.225047 17 6 0 0.443661 8.112371 2.303407 18 6 0 0.410583 9.510693 2.296939 19 6 0 1.250620 10.169608 3.163459 20 6 0 2.056176 9.500035 4.038300 21 6 0 2.568447 7.838159 6.474820 22 6 0 2.205177 7.114602 7.599464 23 6 0 1.744227 5.491290 9.353241 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086579 6.428556 12.150746 27 6 0 0.735325 6.902410 13.404879 28 6 0 0.556608 8.278248 13.604547 29 6 0 0.734907 9.169366 12.537027 30 6 0 1.085702 8.685215 11.287150 31 6 0 0.194127 8.770670 14.897385 32 1 0 5.361688 7.901452 0.481392 33 1 0 4.795019 5.055301 3.466189 34 1 0 1.195821 6.324221 3.179037 35 1 0 -0.316392 10.018549 1.665169 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577285 4.609405 9.956270 38 1 0 1.227718 5.360875 12.019491 39 1 0 0.600360 6.214919 14.232777 40 1 0 0.596809 10.233727 12.693959 41 1 0 1.225650 9.366191 10.455150 42 1 0 4.677846 8.588592 4.957664 43 1 0 5.001613 6.923055 5.505282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776667 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811280 7 N 6.514053 5.410070 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864654 3.653742 9 N 2.602368 7.636032 4.766688 4.205559 4.229005 10 N 9.355178 14.604249 11.592048 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616409 5.005368 3.049108 3.775153 13 C 4.273855 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045319 2.347293 3.638119 2.787518 2.498044 17 C 6.330690 1.343365 4.104842 4.175087 3.827630 18 C 7.068508 2.372146 3.639330 5.067731 4.830368 19 C 6.705315 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658659 4.204976 2.869093 2.959777 23 C 1.694703 8.395686 6.633327 4.445370 4.352560 24 C 2.561587 8.533873 6.094022 4.903810 4.849484 25 C 3.994698 9.757132 7.091415 6.362677 6.285008 26 C 4.688753 10.839008 8.447848 7.314671 7.206704 27 C 6.067121 12.012613 9.458336 8.653702 8.537780 28 C 6.771413 12.215865 9.308773 9.142331 9.041469 29 C 6.317567 11.273268 8.100339 8.406858 8.332550 30 C 5.007655 10.017595 6.901951 7.022750 6.963901 31 C 8.196018 13.523869 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165824 33 H 5.002101 5.996649 5.601130 2.745879 3.466135 34 H 4.753197 2.555207 4.535667 2.436507 2.001205 35 H 8.051004 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159719 7.701147 5.218341 5.081489 38 H 4.401324 10.880085 8.836436 7.161362 7.042733 39 H 6.755793 12.872424 10.486160 9.439936 9.309640 40 H 7.151526 11.626074 8.227747 9.036206 8.973988 41 H 4.956443 9.342217 5.957295 6.587408 6.559566 42 H 4.939423 6.225821 2.343432 3.304142 4.062891 43 H 3.918035 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948120 6.042041 0.000000 10 N 15.578031 14.374483 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503839 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577735 12.911364 17 C 5.184798 4.482953 4.553413 6.620051 13.697028 18 C 5.900350 4.717794 5.056474 6.861015 13.665599 19 C 5.866122 4.240665 4.605396 6.137522 12.895294 20 C 5.215635 3.514261 3.595241 5.044301 12.108639 21 C 5.781670 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037240 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390933 26 C 11.301930 10.508403 9.462065 3.719419 4.831976 27 C 12.620212 11.729126 10.728542 4.859947 3.508643 28 C 13.029854 11.914607 11.030862 5.061413 2.592649 29 C 12.182517 10.905688 10.120753 4.213867 3.512525 30 C 10.813791 9.585572 8.770741 2.828772 4.834504 31 C 14.433382 13.265033 12.412373 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273054 4.199363 3.669169 5.785431 13.146947 35 H 6.747840 5.627425 6.073652 7.770591 14.310369 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888477 7.676604 3.343991 7.714997 38 H 11.147133 10.566960 9.435006 4.079186 5.631210 39 H 13.417769 12.633831 11.585524 5.824473 3.488062 40 H 12.681053 11.251182 10.572442 4.851354 3.494584 41 H 10.218691 8.839059 8.129401 2.461586 5.654825 42 H 4.204201 2.490411 2.050041 4.793423 11.998972 43 H 3.981911 3.228107 2.077921 4.571245 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563214 1.569858 0.000000 16 C 4.348235 3.973242 3.589398 2.570623 1.398610 17 C 4.850757 4.975856 4.737650 3.845886 2.404916 18 C 5.262225 5.745083 5.127858 4.377378 2.807529 19 C 5.081485 5.565777 4.436182 3.846979 2.400049 20 C 4.552989 4.669436 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841170 7.195532 5.650442 4.743410 5.855085 24 C 9.039274 7.619400 5.695115 4.798117 5.768091 25 C 10.400925 9.043799 7.012345 6.164793 7.039772 26 C 11.509357 10.012572 8.131288 7.303399 8.254855 27 C 12.774097 11.334876 9.365844 8.561147 9.447976 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078871 10.971216 8.707082 7.933530 8.578063 30 C 10.736695 9.601392 7.367131 6.560579 7.248411 31 C 14.413016 13.184206 10.998362 10.236347 10.948521 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178598 34 H 4.476452 3.726465 3.814478 2.793124 2.177823 35 H 6.067669 6.713545 6.204266 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913520 6.563194 5.689704 6.816541 38 H 11.481286 9.846273 8.173432 7.352794 8.398448 39 H 13.641702 12.119758 10.246310 9.451097 10.383324 40 H 12.469284 11.511963 9.159493 8.424864 8.945173 41 H 10.031180 9.057578 6.731259 5.943815 6.505301 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745117 2.395919 1.364770 0.000000 21 C 3.550762 4.689413 4.990836 4.258807 2.993473 22 C 4.496928 5.669806 6.089219 5.470135 4.288866 23 C 6.443186 7.632935 8.229557 7.774556 6.664529 24 C 6.548688 7.633807 7.999287 7.380095 6.304282 25 C 7.851817 8.847343 9.090755 8.413258 7.412849 26 C 8.979898 10.010927 10.346693 9.736206 8.728452 27 C 10.203098 11.171023 11.414681 10.762286 9.809439 28 C 10.436158 11.302922 11.375511 10.633684 9.759844 29 C 9.488977 10.292183 10.250907 9.440881 8.607174 30 C 8.163725 9.024854 9.053237 8.259841 7.358775 31 C 11.795115 12.613640 12.624014 11.864158 11.041690 32 H 5.005561 5.248925 5.513556 5.407299 5.112090 33 H 4.298772 5.443534 6.359320 6.229811 5.252069 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298821 8.492478 9.167833 8.784353 7.692201 38 H 9.029277 10.128562 10.602676 10.077388 9.028754 39 H 11.088512 12.080345 12.383956 11.772519 10.809197 40 H 9.900606 10.605997 10.423794 9.553115 8.808432 41 H 7.490980 8.284593 8.200099 7.335862 6.471758 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169838 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644908 7.241356 8.686907 34 H 3.877924 4.602572 6.254224 6.589410 7.958676 35 H 6.017403 7.071567 9.156892 8.892203 9.919478 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940846 38 H 6.219153 4.854650 2.718948 2.747663 2.166344 39 H 8.166650 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186248 5.913348 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704529 3.907152 6.125398 5.930434 7.121789 43 H 2.774476 3.498905 5.240925 5.406961 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514782 13.762915 13.980270 12.975093 11.647435 33 H 9.542530 10.893598 11.451542 10.755935 9.386306 34 H 8.972980 10.252522 10.626292 9.791796 8.445585 35 H 11.171557 12.191687 12.097088 10.955530 9.814589 36 H 6.257557 7.326546 7.312980 6.216654 4.919294 37 H 2.892374 4.226071 5.273720 5.306897 4.315684 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324864 9.473231 9.583814 8.563341 7.278408 43 H 7.728790 8.978043 9.337703 8.526202 7.202052 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012834 5.207628 3.827119 0.000000 35 H 13.300728 6.174464 7.348743 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606351 10.720661 7.257670 7.001213 10.079047 38 H 4.580096 12.516867 9.272432 8.892844 11.458193 39 H 2.671814 14.649751 11.612893 11.070306 13.162553 40 H 2.675402 13.315042 11.383883 10.304212 11.068624 41 H 4.599145 10.896243 8.953756 7.886463 8.948029 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711545 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615607 2.223463 0.000000 39 H 8.329295 4.671249 2.453895 0.000000 40 H 6.537290 6.331609 4.959601 4.303347 0.000000 41 H 4.105424 4.795784 4.299968 4.959029 2.482000 42 H 2.687251 7.101652 8.496525 10.406149 8.900089 43 H 3.322580 6.073737 7.688797 9.800084 9.057589 41 42 43 41 H 0.000000 42 H 6.537941 0.000000 43 H 6.687900 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156147 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350446685 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2374 1513. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1738 545. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000402 0.000000002 -0.000000047 2 9 -0.000000776 -0.000000182 0.000000350 3 9 -0.000000634 0.000000108 -0.000000095 4 8 -0.000000088 0.000000109 -0.000000097 5 1 -0.000000038 0.000000014 0.000000016 6 7 -0.000000512 0.000000449 -0.000000431 7 7 -0.000000784 0.000000403 -0.000000400 8 7 -0.000000359 0.000000365 -0.000000348 9 7 0.000000261 -0.000000091 0.000000082 10 7 0.000001129 -0.000000421 0.000000362 11 6 -0.000000772 0.000000423 -0.000000452 12 6 -0.000000541 0.000000369 -0.000000440 13 6 -0.000000240 0.000000289 -0.000000322 14 6 -0.000000240 -0.000000014 -0.000000069 15 6 -0.000000483 0.000000151 0.000000007 16 6 -0.000000536 -0.000000064 0.000000124 17 6 -0.000000744 -0.000000140 0.000000258 18 6 -0.000000918 -0.000000159 0.000000256 19 6 -0.000000779 0.000000032 0.000000233 20 6 -0.000000568 0.000000032 0.000000083 21 6 -0.000000094 0.000000058 -0.000000000 22 6 0.000000136 -0.000000007 -0.000000074 23 6 0.000000568 -0.000000074 0.000000033 24 6 0.000000489 -0.000000084 0.000000029 25 6 0.000000651 -0.000000181 0.000000111 26 6 0.000000885 -0.000000210 0.000000130 27 6 0.000001036 -0.000000297 0.000000191 28 6 0.000000892 -0.000000302 0.000000241 29 6 0.000000623 -0.000000268 0.000000215 30 6 0.000000513 -0.000000212 0.000000174 31 6 0.000001017 -0.000000362 0.000000327 32 1 -0.000000958 0.000000487 -0.000000460 33 1 -0.000000214 0.000000360 -0.000000435 34 1 -0.000000390 -0.000000038 0.000000102 35 1 -0.000001044 -0.000000166 0.000000381 36 1 -0.000000182 0.000000040 -0.000000037 37 1 0.000000780 -0.000000121 0.000000029 38 1 0.000000998 -0.000000195 0.000000095 39 1 0.000001220 -0.000000307 0.000000205 40 1 0.000000534 -0.000000287 0.000000278 41 1 0.000000304 -0.000000177 0.000000169 42 1 -0.000000405 0.000000318 -0.000000343 43 1 -0.000000138 0.000000351 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001220 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000019 Search for a local minimum. Step number 211 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 7.73D-12 DEPred=-5.40D-12 R=-1.43D+00 Trust test=-1.43D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-6.69523276D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40450 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06308 0.00000 0.00000 0.00003 0.00003 -3.06305 D80 0.07791 0.00000 0.00000 0.00003 0.00003 0.07794 D81 0.09100 0.00000 0.00000 0.00003 0.00003 0.09104 D82 -3.05120 0.00000 0.00000 0.00003 0.00003 -3.05116 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.406047D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184794 5.343186 7.723524 2 9 0 -0.332771 7.422847 1.451161 3 9 0 2.956460 10.172030 4.812077 4 8 0 2.719888 5.928275 5.038332 5 1 0 1.770021 5.751500 5.008540 6 7 0 5.165563 6.084196 1.616190 7 7 0 4.921304 8.146239 2.518980 8 7 0 4.750160 7.190522 3.460050 9 7 0 1.883255 7.714276 8.752760 10 7 0 -0.100700 9.169685 15.948714 11 6 0 5.167460 7.431748 1.436025 12 6 0 4.895167 5.971173 2.902125 13 6 0 4.418459 7.541078 4.817354 14 6 0 2.919765 7.320820 5.137692 15 6 0 2.017159 8.107178 4.122114 16 6 0 1.204390 7.406622 3.225043 17 6 0 0.443667 8.112383 2.303402 18 6 0 0.410596 9.510705 2.296933 19 6 0 1.250634 10.169616 3.163456 20 6 0 2.056184 9.500038 4.038300 21 6 0 2.568443 7.838158 6.474820 22 6 0 2.205171 7.114602 7.599463 23 6 0 1.744220 5.491290 9.353241 24 6 0 1.633762 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086615 6.428559 12.150755 27 6 0 0.735363 6.902412 13.404889 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734873 9.169363 12.537020 30 6 0 1.085667 8.685212 11.287143 31 6 0 0.194130 8.770668 14.897387 32 1 0 5.361696 7.901447 0.481398 33 1 0 4.795005 5.055294 3.466188 34 1 0 1.195817 6.324228 3.179032 35 1 0 -0.316374 10.018564 1.665161 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577275 4.609406 9.956269 38 1 0 1.227784 5.360882 12.019507 39 1 0 0.600426 6.214924 14.232793 40 1 0 0.596748 10.233721 12.693946 41 1 0 1.225588 9.366186 10.455137 42 1 0 4.677847 8.588583 4.957669 43 1 0 5.001606 6.923043 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071468 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776670 4.457587 4.581192 0.966635 0.000000 6 N 6.836198 5.661351 5.639523 4.209121 4.811281 7 N 6.514051 5.410068 3.636308 4.014067 4.675817 8 N 5.307632 5.470448 3.732925 2.864655 3.653742 9 N 2.602368 7.636037 4.766688 4.205559 4.229007 10 N 9.355177 14.604258 11.592050 11.725992 11.613397 11 C 7.265743 5.500259 4.878052 4.607348 5.208520 12 C 5.566540 5.616404 5.005368 3.049108 3.775152 13 C 4.273852 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045323 2.347293 3.638119 2.787519 2.498044 17 C 6.330695 1.343365 4.104842 4.175088 3.827631 18 C 7.068513 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658663 4.204976 2.869093 2.959778 23 C 1.694703 8.395694 6.633327 4.445370 4.352562 24 C 2.561587 8.533880 6.094021 4.903810 4.849485 25 C 3.994698 9.757140 7.091415 6.362677 6.285010 26 C 4.688753 10.839030 8.447845 7.314671 7.206711 27 C 6.067120 12.012634 9.458335 8.653702 8.537786 28 C 6.771412 12.215873 9.308774 9.142330 9.041470 29 C 6.317567 11.273263 8.100343 8.406858 8.332547 30 C 5.007654 10.017588 6.901955 7.022750 6.963897 31 C 8.196017 13.523877 10.550250 10.566911 10.458877 32 H 8.311786 5.796245 5.449357 5.624785 6.165826 33 H 5.002098 5.996644 5.601130 2.745878 3.466133 34 H 4.753201 2.555207 4.535667 2.436507 2.001206 35 H 8.051010 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159727 7.701147 5.218341 5.081491 38 H 4.401324 10.880118 8.836431 7.161362 7.042745 39 H 6.755793 12.872454 10.486157 9.439936 9.309649 40 H 7.151526 11.626059 8.227753 9.036206 8.973981 41 H 4.956442 9.342196 5.957301 6.587407 6.559556 42 H 4.939420 6.225820 2.343432 3.304141 4.062891 43 H 3.918030 6.718728 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948118 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536797 12 C 1.318908 2.208709 1.348748 6.807346 14.331875 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649214 12.061622 16 C 4.475278 3.854998 3.560115 5.577739 12.911369 17 C 5.184796 4.482952 4.553411 6.620055 13.697035 18 C 5.900346 4.717792 5.056472 6.861019 13.665608 19 C 5.866119 4.240663 4.605394 6.137526 12.895301 20 C 5.215633 3.514259 3.595240 5.044303 12.108644 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990603 6.830283 2.306854 7.773969 24 C 8.884562 8.037237 7.014760 1.343506 6.862568 25 C 10.305959 9.343187 8.376689 2.437962 5.390933 26 C 11.301922 10.508394 9.462055 3.719418 4.831976 27 C 12.620205 11.729118 10.728533 4.859946 3.508643 28 C 13.029853 11.914605 11.030860 5.061413 2.592649 29 C 12.182521 10.905692 10.120758 4.213868 3.512525 30 C 10.813795 9.585577 8.770746 2.828773 4.834504 31 C 14.433381 13.265031 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273052 4.199362 3.669168 5.785434 13.146952 35 H 6.747835 5.627422 6.073650 7.770597 14.310381 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198247 8.888475 7.676602 3.343991 7.714995 38 H 11.147120 10.566944 9.434989 4.079184 5.631210 39 H 13.417759 12.633819 11.585512 5.824471 3.488062 40 H 12.681061 11.251191 10.572452 4.851356 3.494584 41 H 10.218701 8.839071 8.129413 2.461589 5.654825 42 H 4.204201 2.490410 2.050041 4.793420 11.998969 43 H 3.981910 3.228107 2.077921 4.571242 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850755 4.975853 4.737649 3.845886 2.404916 18 C 5.262222 5.745078 5.127857 4.377378 2.807529 19 C 5.081482 5.565774 4.436181 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580594 2.571670 3.621120 23 C 8.841168 7.195530 5.650439 4.743410 5.855088 24 C 9.039273 7.619398 5.695112 4.798117 5.768094 25 C 10.400923 9.043797 7.012341 6.164793 7.039775 26 C 11.509349 10.012563 8.131276 7.303397 8.254862 27 C 12.774090 11.334868 9.365834 8.561146 9.447983 28 C 13.040302 11.776568 9.626635 8.842445 9.595783 29 C 12.078876 10.971220 8.707088 7.933531 8.578062 30 C 10.736700 9.601397 7.367138 6.560581 7.248410 31 C 14.413015 13.184204 10.998360 10.236347 10.948524 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178595 34 H 4.476452 3.726462 3.814478 2.793124 2.177823 35 H 6.067665 6.713540 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672326 37 H 9.666933 7.913518 6.563191 5.689704 6.816544 38 H 11.481272 9.846258 8.173412 7.352790 8.398456 39 H 13.641691 12.119747 10.246295 9.451095 10.383333 40 H 12.469292 11.511971 9.159504 8.424866 8.945170 41 H 10.031191 9.057589 6.731274 5.943818 6.505295 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990837 4.258808 2.993474 22 C 4.496931 5.669809 6.089223 5.470138 4.288868 23 C 6.443191 7.632942 8.229564 7.774561 6.664532 24 C 6.548693 7.633813 7.999293 7.380100 6.304285 25 C 7.851822 8.847350 9.090763 8.413263 7.412852 26 C 8.979911 10.010944 10.346711 9.736218 8.728458 27 C 10.203111 11.171040 11.414698 10.762298 9.809445 28 C 10.436163 11.302929 11.375520 10.633690 9.759847 29 C 9.488974 10.292180 10.250905 9.440880 8.607175 30 C 8.163721 9.024849 9.053233 8.259840 7.358775 31 C 11.795121 12.613647 12.624023 11.864165 11.041694 32 H 5.005561 5.248924 5.513554 5.407297 5.112089 33 H 4.298769 5.443530 6.359315 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898283 2.685516 37 H 7.298826 8.492485 9.167840 8.784357 7.692204 38 H 9.029296 10.128588 10.602701 10.077404 9.028761 39 H 11.088529 12.080369 12.383980 11.772535 10.809205 40 H 9.900598 10.605985 10.423784 9.553110 8.808431 41 H 7.490968 8.284577 8.200084 7.335853 6.471754 42 H 4.057577 5.019979 5.112657 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220265 4.269945 2.798287 29 C 6.471813 5.546467 4.968245 3.758878 2.422719 30 C 5.106327 4.161621 3.791413 2.479557 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664095 5.294521 6.644905 7.241354 8.686905 34 H 3.877925 4.602575 6.254229 6.589414 7.958681 35 H 6.017405 7.071572 9.156900 8.892212 9.919487 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940845 38 H 6.219149 4.854648 2.718950 2.747662 2.166344 39 H 8.166647 6.883727 5.063788 4.656661 3.406818 40 H 6.950096 6.186250 5.913346 4.627141 3.406991 41 H 4.470017 3.766177 4.061770 2.666666 2.147617 42 H 2.704528 3.907150 6.125394 5.930430 7.121785 43 H 2.774475 3.498903 5.240920 5.406957 6.719444 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514775 13.762908 13.980269 12.975097 11.647439 33 H 9.542521 10.893590 11.451540 10.755939 9.386311 34 H 8.972993 10.252534 10.626296 9.791792 8.445581 35 H 11.171579 12.191708 12.097098 10.955528 9.814585 36 H 6.257555 7.326544 7.312980 6.216657 4.919298 37 H 2.892375 4.226071 5.273718 5.306894 4.315681 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324850 9.473219 9.583811 8.563348 7.278416 43 H 7.728773 8.978028 9.337700 8.526210 7.202062 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012839 5.207629 3.827115 0.000000 35 H 13.300740 6.174460 7.348738 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833237 37 H 6.606349 10.720661 7.257669 7.001219 10.079056 38 H 4.580096 12.516855 9.272416 8.892865 11.458224 39 H 2.671814 14.649742 11.612881 11.070324 13.162583 40 H 2.675402 13.315051 11.383892 10.304203 11.068613 41 H 4.599145 10.896253 8.953766 7.886450 8.948012 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711542 5.130924 2.772921 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615601 2.223468 0.000000 39 H 8.329292 4.671250 2.453896 0.000000 40 H 6.537296 6.331605 4.959601 4.303347 0.000000 41 H 4.105431 4.795781 4.299968 4.959029 2.482000 42 H 2.687251 7.101648 8.496502 10.406131 8.900103 43 H 3.322580 6.073732 7.688768 9.800062 9.057605 41 42 43 41 H 0.000000 42 H 6.537959 0.000000 43 H 6.687921 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350198878 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000027 0.000016 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2118 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 19. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1717 221. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000344 -0.000000029 -0.000000038 2 9 -0.000000769 -0.000000179 0.000000364 3 9 -0.000000570 0.000000140 -0.000000051 4 8 -0.000000076 0.000000089 -0.000000123 5 1 -0.000000099 -0.000000031 0.000000029 6 7 -0.000000668 0.000000421 -0.000000485 7 7 -0.000000626 0.000000382 -0.000000382 8 7 -0.000000534 0.000000344 -0.000000405 9 7 0.000000243 -0.000000048 0.000000012 10 7 0.000001130 -0.000000422 0.000000356 11 6 -0.000000777 0.000000460 -0.000000423 12 6 -0.000000279 0.000000394 -0.000000413 13 6 -0.000000343 0.000000297 -0.000000338 14 6 -0.000000211 0.000000229 -0.000000151 15 6 -0.000000447 -0.000000050 0.000000049 16 6 -0.000000490 -0.000000024 0.000000151 17 6 -0.000000715 -0.000000074 0.000000253 18 6 -0.000000851 -0.000000076 0.000000320 19 6 -0.000000883 -0.000000084 0.000000131 20 6 -0.000000673 0.000000043 0.000000034 21 6 -0.000000088 0.000000049 -0.000000105 22 6 0.000000167 -0.000000007 0.000000043 23 6 0.000000610 -0.000000103 0.000000006 24 6 0.000000501 -0.000000138 0.000000095 25 6 0.000000621 -0.000000176 0.000000133 26 6 0.000000892 -0.000000226 0.000000137 27 6 0.000001001 -0.000000266 0.000000196 28 6 0.000000888 -0.000000304 0.000000257 29 6 0.000000649 -0.000000265 0.000000255 30 6 0.000000508 -0.000000194 0.000000177 31 6 0.000001031 -0.000000380 0.000000279 32 1 -0.000000971 0.000000474 -0.000000457 33 1 -0.000000212 0.000000360 -0.000000421 34 1 -0.000000402 -0.000000045 0.000000128 35 1 -0.000001022 -0.000000195 0.000000424 36 1 -0.000000202 0.000000063 -0.000000034 37 1 0.000000773 -0.000000121 0.000000030 38 1 0.000000983 -0.000000204 0.000000093 39 1 0.000001209 -0.000000316 0.000000196 40 1 0.000000544 -0.000000280 0.000000273 41 1 0.000000321 -0.000000167 0.000000170 42 1 -0.000000387 0.000000318 -0.000000347 43 1 -0.000000120 0.000000341 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001209 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000017 Search for a local minimum. Step number 212 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -2.27D-11 DEPred=-3.41D-12 R= 6.68D+00 Trust test= 6.68D+00 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-5.27192742D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00003 -0.00003 -3.06307 D80 0.07794 -0.00000 0.00000 -0.00003 -0.00003 0.07791 D81 0.09104 -0.00000 0.00000 -0.00003 -0.00003 0.09100 D82 -3.05116 -0.00000 0.00000 -0.00003 -0.00003 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.910563D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184803 5.343186 7.723525 2 9 0 -0.332776 7.422832 1.451168 3 9 0 2.956452 10.172031 4.812074 4 8 0 2.719898 5.928275 5.038334 5 1 0 1.770031 5.751497 5.008543 6 7 0 5.165566 6.084202 1.616188 7 7 0 4.921300 8.146245 2.518976 8 7 0 4.750162 7.190529 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100704 9.169688 15.948711 11 6 0 5.167457 7.431754 1.436021 12 6 0 4.895175 5.971179 2.902124 13 6 0 4.418462 7.541085 4.817351 14 6 0 2.919769 7.320821 5.137692 15 6 0 2.017158 8.107174 4.122115 16 6 0 1.204389 7.406614 3.225047 17 6 0 0.443661 8.112372 2.303407 18 6 0 0.410584 9.510694 2.296938 19 6 0 1.250621 10.169609 3.163459 20 6 0 2.056177 9.500035 4.038300 21 6 0 2.568447 7.838159 6.474820 22 6 0 2.205177 7.114602 7.599464 23 6 0 1.744226 5.491289 9.353241 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086582 6.428556 12.150746 27 6 0 0.735328 6.902410 13.404880 28 6 0 0.556608 8.278248 13.604547 29 6 0 0.734904 9.169366 12.537027 30 6 0 1.085699 8.685215 11.287149 31 6 0 0.194127 8.770670 14.897385 32 1 0 5.361688 7.901452 0.481393 33 1 0 4.795018 5.055301 3.466189 34 1 0 1.195821 6.324221 3.179037 35 1 0 -0.316390 10.018550 1.665168 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577285 4.609405 9.956270 38 1 0 1.227723 5.360876 12.019493 39 1 0 0.600365 6.214920 14.232778 40 1 0 0.596805 10.233727 12.693958 41 1 0 1.225646 9.366191 10.455149 42 1 0 4.677846 8.588592 4.957665 43 1 0 5.001612 6.923054 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776667 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811280 7 N 6.514053 5.410070 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864654 3.653742 9 N 2.602368 7.636032 4.766688 4.205559 4.229006 10 N 9.355178 14.604250 11.592048 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566543 5.616408 5.005368 3.049108 3.775153 13 C 4.273855 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330691 1.343365 4.104842 4.175087 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830368 19 C 6.705315 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658659 4.204976 2.869093 2.959777 23 C 1.694703 8.395686 6.633327 4.445370 4.352560 24 C 2.561587 8.533873 6.094022 4.903810 4.849484 25 C 3.994698 9.757133 7.091415 6.362677 6.285008 26 C 4.688753 10.839009 8.447847 7.314671 7.206704 27 C 6.067121 12.012614 9.458336 8.653702 8.537780 28 C 6.771413 12.215865 9.308773 9.142331 9.041469 29 C 6.317567 11.273268 8.100339 8.406858 8.332550 30 C 5.007655 10.017595 6.901952 7.022750 6.963901 31 C 8.196018 13.523869 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165825 33 H 5.002101 5.996648 5.601130 2.745879 3.466134 34 H 4.753197 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159719 7.701147 5.218341 5.081489 38 H 4.401324 10.880087 8.836436 7.161362 7.042734 39 H 6.755793 12.872426 10.486160 9.439936 9.309640 40 H 7.151526 11.626072 8.227748 9.036206 8.973988 41 H 4.956443 9.342216 5.957295 6.587408 6.559565 42 H 4.939423 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948120 6.042041 0.000000 10 N 15.578031 14.374483 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577735 12.911364 17 C 5.184798 4.482953 4.553413 6.620051 13.697028 18 C 5.900349 4.717794 5.056474 6.861015 13.665599 19 C 5.866122 4.240665 4.605396 6.137523 12.895294 20 C 5.215635 3.514260 3.595241 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390933 26 C 11.301930 10.508402 9.462065 3.719419 4.831976 27 C 12.620211 11.729126 10.728541 4.859947 3.508643 28 C 13.029854 11.914607 11.030861 5.061413 2.592649 29 C 12.182517 10.905688 10.120753 4.213867 3.512525 30 C 10.813791 9.585572 8.770741 2.828772 4.834504 31 C 14.433382 13.265033 12.412373 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785431 13.146948 35 H 6.747839 5.627425 6.073652 7.770591 14.310370 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198248 8.888477 7.676604 3.343991 7.714997 38 H 11.147132 10.566959 9.435004 4.079186 5.631210 39 H 13.417768 12.633830 11.585524 5.824472 3.488062 40 H 12.681054 11.251182 10.572442 4.851354 3.494584 41 H 10.218692 8.839060 8.129402 2.461586 5.654825 42 H 4.204201 2.490411 2.050041 4.793422 11.998971 43 H 3.981911 3.228107 2.077921 4.571245 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563214 1.569858 0.000000 16 C 4.348235 3.973242 3.589398 2.570623 1.398610 17 C 4.850757 4.975856 4.737650 3.845886 2.404916 18 C 5.262225 5.745082 5.127858 4.377378 2.807529 19 C 5.081485 5.565777 4.436182 3.846979 2.400049 20 C 4.552989 4.669436 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841170 7.195532 5.650442 4.743410 5.855085 24 C 9.039274 7.619400 5.695115 4.798117 5.768091 25 C 10.400925 9.043799 7.012344 6.164793 7.039773 26 C 11.509356 10.012571 8.131287 7.303399 8.254856 27 C 12.774097 11.334875 9.365844 8.561147 9.447977 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078871 10.971217 8.707082 7.933530 8.578063 30 C 10.736696 9.601393 7.367132 6.560580 7.248411 31 C 14.413016 13.184206 10.998362 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178598 34 H 4.476452 3.726465 3.814478 2.793124 2.177823 35 H 6.067668 6.713544 6.204266 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666935 7.913520 6.563194 5.689704 6.816541 38 H 11.481285 9.846273 8.173431 7.352794 8.398448 39 H 13.641701 12.119758 10.246309 9.451097 10.383325 40 H 12.469284 11.511964 9.159493 8.424864 8.945173 41 H 10.031181 9.057579 6.731260 5.943815 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745117 2.395919 1.364770 0.000000 21 C 3.550762 4.689413 4.990836 4.258807 2.993473 22 C 4.496929 5.669806 6.089219 5.470135 4.288866 23 C 6.443187 7.632936 8.229558 7.774556 6.664529 24 C 6.548688 7.633807 7.999287 7.380096 6.304282 25 C 7.851817 8.847344 9.090756 8.413258 7.412849 26 C 8.979899 10.010928 10.346694 9.736207 8.728452 27 C 10.203099 11.171024 11.414682 10.762287 9.809440 28 C 10.436158 11.302922 11.375512 10.633684 9.759844 29 C 9.488976 10.292183 10.250907 9.440880 8.607174 30 C 8.163725 9.024854 9.053236 8.259841 7.358775 31 C 11.795116 12.613640 12.624015 11.864158 11.041690 32 H 5.005561 5.248925 5.513556 5.407299 5.112090 33 H 4.298772 5.443533 6.359319 6.229811 5.252069 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298821 8.492479 9.167834 8.784353 7.692201 38 H 9.029278 10.128564 10.602677 10.077389 9.028754 39 H 11.088513 12.080347 12.383958 11.772520 10.809197 40 H 9.900606 10.605996 10.423793 9.553115 8.808432 41 H 7.490979 8.284592 8.200098 7.335861 6.471758 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169838 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644908 7.241356 8.686908 34 H 3.877924 4.602572 6.254224 6.589410 7.958676 35 H 6.017403 7.071568 9.156893 8.892204 9.919478 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219153 4.854650 2.718948 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186248 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930434 7.121789 43 H 2.774476 3.498905 5.240925 5.406961 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514782 13.762914 13.980270 12.975093 11.647435 33 H 9.542529 10.893598 11.451542 10.755936 9.386306 34 H 8.972981 10.252522 10.626292 9.791796 8.445585 35 H 11.171559 12.191688 12.097088 10.955530 9.814589 36 H 6.257557 7.326546 7.312980 6.216654 4.919295 37 H 2.892374 4.226071 5.273719 5.306897 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324863 9.473231 9.583814 8.563341 7.278408 43 H 7.728789 8.978042 9.337703 8.526203 7.202053 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012834 5.207629 3.827119 0.000000 35 H 13.300729 6.174464 7.348742 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606351 10.720661 7.257671 7.001214 10.079048 38 H 4.580096 12.516866 9.272431 8.892846 11.458195 39 H 2.671814 14.649751 11.612893 11.070307 13.162555 40 H 2.675402 13.315043 11.383884 10.304211 11.068623 41 H 4.599145 10.896244 8.953757 7.886462 8.948028 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711545 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615606 2.223463 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537291 6.331609 4.959601 4.303347 0.000000 41 H 4.105425 4.795784 4.299968 4.959029 2.482000 42 H 2.687251 7.101652 8.496523 10.406147 8.900090 43 H 3.322580 6.073737 7.688795 9.800082 9.057590 41 42 43 41 H 0.000000 42 H 6.537942 0.000000 43 H 6.687901 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156147 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350463438 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000025 -0.000015 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3238 1112. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 77. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2035 742. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000395 -0.000000000 -0.000000050 2 9 -0.000000774 -0.000000180 0.000000353 3 9 -0.000000623 0.000000113 -0.000000087 4 8 -0.000000091 0.000000104 -0.000000100 5 1 -0.000000040 0.000000011 0.000000018 6 7 -0.000000532 0.000000445 -0.000000445 7 7 -0.000000763 0.000000395 -0.000000394 8 7 -0.000000383 0.000000368 -0.000000360 9 7 0.000000262 -0.000000084 0.000000072 10 7 0.000001129 -0.000000421 0.000000361 11 6 -0.000000772 0.000000427 -0.000000448 12 6 -0.000000505 0.000000375 -0.000000433 13 6 -0.000000254 0.000000290 -0.000000322 14 6 -0.000000240 0.000000013 -0.000000083 15 6 -0.000000479 0.000000119 0.000000010 16 6 -0.000000532 -0.000000055 0.000000123 17 6 -0.000000736 -0.000000143 0.000000264 18 6 -0.000000913 -0.000000146 0.000000261 19 6 -0.000000787 0.000000016 0.000000225 20 6 -0.000000584 0.000000039 0.000000076 21 6 -0.000000093 0.000000058 -0.000000008 22 6 0.000000140 -0.000000005 -0.000000068 23 6 0.000000571 -0.000000081 0.000000037 24 6 0.000000486 -0.000000091 0.000000035 25 6 0.000000647 -0.000000182 0.000000117 26 6 0.000000886 -0.000000210 0.000000133 27 6 0.000001031 -0.000000288 0.000000191 28 6 0.000000892 -0.000000303 0.000000241 29 6 0.000000625 -0.000000270 0.000000224 30 6 0.000000512 -0.000000209 0.000000178 31 6 0.000001020 -0.000000366 0.000000315 32 1 -0.000000960 0.000000483 -0.000000458 33 1 -0.000000214 0.000000359 -0.000000434 34 1 -0.000000393 -0.000000035 0.000000106 35 1 -0.000001043 -0.000000169 0.000000384 36 1 -0.000000185 0.000000044 -0.000000037 37 1 0.000000780 -0.000000122 0.000000029 38 1 0.000000997 -0.000000196 0.000000095 39 1 0.000001219 -0.000000307 0.000000203 40 1 0.000000535 -0.000000288 0.000000277 41 1 0.000000306 -0.000000175 0.000000168 42 1 -0.000000402 0.000000320 -0.000000343 43 1 -0.000000136 0.000000350 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001219 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000015 Search for a local minimum. Step number 213 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 4.09D-12 DEPred=-2.91D-12 R=-1.41D+00 Trust test=-1.41D+00 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-4.03762886D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00002 0.00002 -3.06305 D80 0.07791 0.00000 0.00000 0.00002 0.00002 0.07794 D81 0.09100 0.00000 0.00000 0.00003 0.00003 0.09103 D82 -3.05119 0.00000 0.00000 0.00003 0.00003 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.125414D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184796 5.343186 7.723524 2 9 0 -0.332772 7.422845 1.451162 3 9 0 2.956459 10.172030 4.812076 4 8 0 2.719889 5.928275 5.038333 5 1 0 1.770023 5.751500 5.008540 6 7 0 5.165563 6.084197 1.616189 7 7 0 4.921303 8.146240 2.518979 8 7 0 4.750161 7.190523 3.460050 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100700 9.169686 15.948714 11 6 0 5.167459 7.431749 1.436024 12 6 0 4.895168 5.971174 2.902125 13 6 0 4.418459 7.541079 4.817353 14 6 0 2.919766 7.320820 5.137692 15 6 0 2.017159 8.107177 4.122114 16 6 0 1.204390 7.406620 3.225044 17 6 0 0.443666 8.112381 2.303402 18 6 0 0.410594 9.510703 2.296934 19 6 0 1.250632 10.169615 3.163456 20 6 0 2.056183 9.500038 4.038300 21 6 0 2.568444 7.838158 6.474820 22 6 0 2.205172 7.114602 7.599463 23 6 0 1.744221 5.491290 9.353241 24 6 0 1.633762 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086610 6.428558 12.150753 27 6 0 0.735357 6.902412 13.404887 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734877 9.169363 12.537021 30 6 0 1.085672 8.685213 11.287144 31 6 0 0.194130 8.770668 14.897387 32 1 0 5.361695 7.901448 0.481397 33 1 0 4.795007 5.055295 3.466188 34 1 0 1.195817 6.324227 3.179033 35 1 0 -0.316377 10.018562 1.665162 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577276 4.609406 9.956269 38 1 0 1.227775 5.360881 12.019505 39 1 0 0.600417 6.214923 14.232791 40 1 0 0.596756 10.233722 12.693948 41 1 0 1.225596 9.366187 10.455139 42 1 0 4.677847 8.588584 4.957668 43 1 0 5.001607 6.923045 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071467 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836198 5.661352 5.639523 4.209121 4.811281 7 N 6.514052 5.410068 3.636308 4.014067 4.675817 8 N 5.307632 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636036 4.766688 4.205559 4.229006 10 N 9.355177 14.604257 11.592049 11.725992 11.613397 11 C 7.265743 5.500259 4.878052 4.607348 5.208520 12 C 5.566541 5.616405 5.005368 3.049108 3.775153 13 C 4.273852 5.824038 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045323 2.347293 3.638119 2.787519 2.498044 17 C 6.330695 1.343365 4.104842 4.175088 3.827631 18 C 7.068512 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395692 6.633327 4.445370 4.352562 24 C 2.561587 8.533879 6.094021 4.903810 4.849485 25 C 3.994698 9.757139 7.091415 6.362677 6.285010 26 C 4.688753 10.839027 8.447846 7.314671 7.206710 27 C 6.067120 12.012631 9.458335 8.653702 8.537785 28 C 6.771412 12.215872 9.308774 9.142330 9.041470 29 C 6.317567 11.273264 8.100342 8.406858 8.332547 30 C 5.007654 10.017589 6.901954 7.022750 6.963898 31 C 8.196017 13.523876 10.550250 10.566911 10.458877 32 H 8.311786 5.796245 5.449357 5.624785 6.165826 33 H 5.002099 5.996644 5.601130 2.745878 3.466133 34 H 4.753201 2.555207 4.535667 2.436507 2.001206 35 H 8.051009 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159726 7.701147 5.218341 5.081491 38 H 4.401324 10.880114 8.836432 7.161362 7.042743 39 H 6.755793 12.872450 10.486157 9.439936 9.309648 40 H 7.151526 11.626061 8.227752 9.036206 8.973982 41 H 4.956442 9.342199 5.957300 6.587407 6.559558 42 H 4.939420 6.225820 2.343432 3.304141 4.062891 43 H 3.918031 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649214 12.061622 16 C 4.475278 3.854998 3.560115 5.577738 12.911368 17 C 5.184796 4.482952 4.553411 6.620055 13.697034 18 C 5.900347 4.717792 5.056472 6.861019 13.665607 19 C 5.866120 4.240663 4.605394 6.137526 12.895300 20 C 5.215633 3.514259 3.595240 5.044303 12.108643 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990603 6.830283 2.306854 7.773969 24 C 8.884562 8.037238 7.014761 1.343506 6.862568 25 C 10.305959 9.343187 8.376690 2.437962 5.390933 26 C 11.301924 10.508395 9.462057 3.719418 4.831976 27 C 12.620206 11.729119 10.728534 4.859946 3.508643 28 C 13.029853 11.914605 11.030860 5.061413 2.592649 29 C 12.182520 10.905692 10.120757 4.213868 3.512525 30 C 10.813795 9.585576 8.770745 2.828773 4.834504 31 C 14.433381 13.265031 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273052 4.199362 3.669168 5.785434 13.146952 35 H 6.747836 5.627422 6.073650 7.770596 14.310379 36 H 6.292397 4.772207 4.192588 2.556567 9.723059 37 H 9.198247 8.888475 7.676603 3.343991 7.714995 38 H 11.147122 10.566946 9.434991 4.079184 5.631210 39 H 13.417760 12.633821 11.585513 5.824472 3.488062 40 H 12.681060 11.251190 10.572450 4.851355 3.494584 41 H 10.218699 8.839069 8.129412 2.461588 5.654825 42 H 4.204201 2.490410 2.050041 4.793420 11.998969 43 H 3.981910 3.228107 2.077921 4.571242 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262222 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565774 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580595 2.571670 3.621120 23 C 8.841168 7.195530 5.650439 4.743410 5.855087 24 C 9.039273 7.619398 5.695112 4.798117 5.768093 25 C 10.400923 9.043797 7.012342 6.164793 7.039775 26 C 11.509350 10.012564 8.131278 7.303397 8.254861 27 C 12.774091 11.334869 9.365836 8.561146 9.447982 28 C 13.040302 11.776568 9.626635 8.842445 9.595782 29 C 12.078875 10.971220 8.707087 7.933531 8.578062 30 C 10.736699 9.601396 7.367137 6.560581 7.248410 31 C 14.413015 13.184204 10.998361 10.236347 10.948524 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726462 3.814478 2.793124 2.177823 35 H 6.067665 6.713540 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672326 37 H 9.666934 7.913518 6.563192 5.689704 6.816544 38 H 11.481274 9.846260 8.173415 7.352791 8.398455 39 H 13.641693 12.119748 10.246297 9.451095 10.383332 40 H 12.469291 11.511970 9.159503 8.424866 8.945170 41 H 10.031189 9.057587 6.731272 5.943818 6.505296 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496931 5.669809 6.089222 5.470138 4.288868 23 C 6.443191 7.632941 8.229563 7.774560 6.664531 24 C 6.548692 7.633812 7.999292 7.380099 6.304284 25 C 7.851821 8.847349 9.090762 8.413263 7.412852 26 C 8.979909 10.010942 10.346708 9.736216 8.728457 27 C 10.203109 11.171038 11.414696 10.762297 9.809445 28 C 10.436162 11.302928 11.375518 10.633689 9.759847 29 C 9.488974 10.292180 10.250905 9.440881 8.607175 30 C 8.163722 9.024850 9.053234 8.259840 7.358775 31 C 11.795120 12.613646 12.624022 11.864164 11.041694 32 H 5.005561 5.248924 5.513554 5.407297 5.112089 33 H 4.298769 5.443530 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298825 8.492484 9.167839 8.784357 7.692203 38 H 9.029293 10.128585 10.602697 10.077402 9.028760 39 H 11.088527 12.080366 12.383977 11.772533 10.809204 40 H 9.900599 10.605987 10.423786 9.553111 8.808431 41 H 7.490969 8.284579 8.200086 7.335854 6.471755 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546467 4.968245 3.758878 2.422719 30 C 5.106327 4.161621 3.791413 2.479557 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664095 5.294521 6.644906 7.241354 8.686906 34 H 3.877925 4.602574 6.254228 6.589413 7.958680 35 H 6.017405 7.071571 9.156899 8.892211 9.919486 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940845 38 H 6.219150 4.854648 2.718949 2.747662 2.166344 39 H 8.166648 6.883727 5.063788 4.656661 3.406818 40 H 6.950095 6.186250 5.913346 4.627141 3.406991 41 H 4.470016 3.766176 4.061770 2.666666 2.147617 42 H 2.704528 3.907150 6.125394 5.930430 7.121786 43 H 2.774476 3.498903 5.240921 5.406957 6.719444 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514776 13.762909 13.980269 12.975096 11.647438 33 H 9.542522 10.893592 11.451541 10.755939 9.386310 34 H 8.972991 10.252532 10.626296 9.791793 8.445581 35 H 11.171576 12.191706 12.097097 10.955528 9.814586 36 H 6.257555 7.326545 7.312980 6.216657 4.919297 37 H 2.892374 4.226071 5.273718 5.306894 4.315681 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324852 9.473221 9.583812 8.563347 7.278414 43 H 7.728775 8.978030 9.337700 8.526209 7.202060 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012838 5.207629 3.827115 0.000000 35 H 13.300738 6.174461 7.348738 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833237 37 H 6.606349 10.720661 7.257669 7.001218 10.079055 38 H 4.580096 12.516856 9.272418 8.892862 11.458220 39 H 2.671814 14.649743 11.612883 11.070321 13.162579 40 H 2.675402 13.315050 11.383890 10.304204 11.068614 41 H 4.599145 10.896251 8.953765 7.886452 8.948014 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711542 5.130924 2.772921 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615602 2.223467 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537295 6.331606 4.959601 4.303347 0.000000 41 H 4.105430 4.795781 4.299968 4.959029 2.482000 42 H 2.687250 7.101649 8.496505 10.406133 8.900101 43 H 3.322580 6.073733 7.688772 9.800065 9.057603 41 42 43 41 H 0.000000 42 H 6.537957 0.000000 43 H 6.687918 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350284313 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000021 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3228 1005. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1812 1258. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000349 -0.000000024 -0.000000039 2 9 -0.000000769 -0.000000179 0.000000363 3 9 -0.000000571 0.000000141 -0.000000051 4 8 -0.000000077 0.000000092 -0.000000120 5 1 -0.000000094 -0.000000027 0.000000027 6 7 -0.000000653 0.000000429 -0.000000475 7 7 -0.000000642 0.000000389 -0.000000386 8 7 -0.000000516 0.000000343 -0.000000399 9 7 0.000000244 -0.000000049 0.000000015 10 7 0.000001131 -0.000000423 0.000000354 11 6 -0.000000776 0.000000451 -0.000000430 12 6 -0.000000305 0.000000387 -0.000000420 13 6 -0.000000335 0.000000295 -0.000000332 14 6 -0.000000214 0.000000209 -0.000000141 15 6 -0.000000447 -0.000000037 0.000000049 16 6 -0.000000497 -0.000000027 0.000000146 17 6 -0.000000717 -0.000000075 0.000000253 18 6 -0.000000858 -0.000000084 0.000000315 19 6 -0.000000876 -0.000000075 0.000000137 20 6 -0.000000668 0.000000043 0.000000033 21 6 -0.000000089 0.000000049 -0.000000093 22 6 0.000000165 -0.000000010 0.000000032 23 6 0.000000606 -0.000000104 0.000000006 24 6 0.000000502 -0.000000131 0.000000087 25 6 0.000000623 -0.000000175 0.000000131 26 6 0.000000891 -0.000000227 0.000000138 27 6 0.000001005 -0.000000272 0.000000197 28 6 0.000000890 -0.000000305 0.000000253 29 6 0.000000647 -0.000000262 0.000000249 30 6 0.000000508 -0.000000194 0.000000175 31 6 0.000001027 -0.000000374 0.000000294 32 1 -0.000000970 0.000000475 -0.000000456 33 1 -0.000000212 0.000000361 -0.000000422 34 1 -0.000000401 -0.000000044 0.000000126 35 1 -0.000001022 -0.000000193 0.000000421 36 1 -0.000000200 0.000000060 -0.000000035 37 1 0.000000773 -0.000000123 0.000000031 38 1 0.000000984 -0.000000204 0.000000093 39 1 0.000001210 -0.000000315 0.000000198 40 1 0.000000543 -0.000000280 0.000000274 41 1 0.000000319 -0.000000168 0.000000169 42 1 -0.000000388 0.000000319 -0.000000347 43 1 -0.000000121 0.000000342 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001210 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000013 Search for a local minimum. Step number 214 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 3.27D-11 DEPred=-2.13D-12 R=-1.54D+01 Trust test=-1.54D+01 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-3.22020138D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00002 -0.00002 -3.06307 D80 0.07794 -0.00000 0.00000 -0.00002 -0.00002 0.07792 D81 0.09103 -0.00000 0.00000 -0.00002 -0.00002 0.09101 D82 -3.05117 -0.00000 0.00000 -0.00002 -0.00002 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.750516D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184803 5.343186 7.723525 2 9 0 -0.332776 7.422834 1.451168 3 9 0 2.956453 10.172031 4.812074 4 8 0 2.719897 5.928275 5.038333 5 1 0 1.770031 5.751497 5.008542 6 7 0 5.165566 6.084202 1.616188 7 7 0 4.921300 8.146245 2.518976 8 7 0 4.750162 7.190528 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100703 9.169687 15.948712 11 6 0 5.167457 7.431754 1.436022 12 6 0 4.895174 5.971179 2.902124 13 6 0 4.418461 7.541084 4.817351 14 6 0 2.919769 7.320821 5.137692 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406615 3.225047 17 6 0 0.443661 8.112373 2.303406 18 6 0 0.410585 9.510695 2.296938 19 6 0 1.250622 10.169609 3.163458 20 6 0 2.056177 9.500035 4.038300 21 6 0 2.568447 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744226 5.491289 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086584 6.428556 12.150747 27 6 0 0.735331 6.902411 13.404881 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734902 9.169366 12.537026 30 6 0 1.085697 8.685215 11.287149 31 6 0 0.194127 8.770669 14.897385 32 1 0 5.361689 7.901452 0.481393 33 1 0 4.795017 5.055300 3.466189 34 1 0 1.195820 6.324222 3.179037 35 1 0 -0.316389 10.018551 1.665168 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577284 4.609405 9.956270 38 1 0 1.227727 5.360876 12.019494 39 1 0 0.600369 6.214920 14.232779 40 1 0 0.596800 10.233726 12.693957 41 1 0 1.225641 9.366191 10.455148 42 1 0 4.677846 8.588591 4.957665 43 1 0 5.001612 6.923053 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811280 7 N 6.514053 5.410070 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229006 10 N 9.355177 14.604250 11.592048 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616408 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330691 1.343365 4.104842 4.175088 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830368 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395687 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094022 4.903810 4.849484 25 C 3.994698 9.757133 7.091415 6.362677 6.285009 26 C 4.688753 10.839011 8.447847 7.314671 7.206705 27 C 6.067121 12.012616 9.458336 8.653702 8.537781 28 C 6.771413 12.215866 9.308773 9.142331 9.041469 29 C 6.317567 11.273268 8.100340 8.406858 8.332550 30 C 5.007655 10.017594 6.901952 7.022750 6.963901 31 C 8.196018 13.523870 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165825 33 H 5.002100 5.996648 5.601130 2.745878 3.466134 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159720 7.701147 5.218341 5.081489 38 H 4.401324 10.880090 8.836436 7.161362 7.042735 39 H 6.755793 12.872428 10.486159 9.439936 9.309641 40 H 7.151526 11.626071 8.227748 9.036206 8.973987 41 H 4.956443 9.342214 5.957296 6.587408 6.559565 42 H 4.939423 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374483 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577736 12.911365 17 C 5.184798 4.482953 4.553413 6.620052 13.697029 18 C 5.900349 4.717794 5.056474 6.861015 13.665600 19 C 5.866122 4.240665 4.605396 6.137523 12.895295 20 C 5.215635 3.514260 3.595241 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862569 25 C 10.305961 9.343189 8.376691 2.437962 5.390933 26 C 11.301929 10.508402 9.462064 3.719419 4.831976 27 C 12.620211 11.729125 10.728541 4.859947 3.508643 28 C 13.029854 11.914607 11.030861 5.061413 2.592649 29 C 12.182517 10.905688 10.120753 4.213867 3.512525 30 C 10.813791 9.585572 8.770741 2.828772 4.834504 31 C 14.433382 13.265032 12.412373 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785431 13.146948 35 H 6.747839 5.627425 6.073652 7.770592 14.310371 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888477 7.676604 3.343991 7.714997 38 H 11.147132 10.566958 9.435003 4.079186 5.631210 39 H 13.417768 12.633829 11.585523 5.824472 3.488062 40 H 12.681054 11.251183 10.572443 4.851354 3.494584 41 H 10.218693 8.839061 8.129403 2.461586 5.654825 42 H 4.204201 2.490411 2.050041 4.793422 11.998971 43 H 3.981911 3.228107 2.077921 4.571244 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589398 2.570623 1.398610 17 C 4.850757 4.975856 4.737650 3.845886 2.404916 18 C 5.262224 5.745082 5.127858 4.377378 2.807529 19 C 5.081485 5.565777 4.436182 3.846979 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195532 5.650442 4.743410 5.855085 24 C 9.039274 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043799 7.012344 6.164793 7.039773 26 C 11.509356 10.012571 8.131286 7.303399 8.254856 27 C 12.774096 11.334875 9.365843 8.561147 9.447977 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971217 8.707083 7.933530 8.578063 30 C 10.736696 9.601393 7.367132 6.560580 7.248411 31 C 14.413016 13.184206 10.998362 10.236347 10.948521 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067668 6.713544 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666935 7.913520 6.563194 5.689704 6.816542 38 H 11.481284 9.846271 8.173429 7.352794 8.398449 39 H 13.641700 12.119757 10.246308 9.451097 10.383325 40 H 12.469285 11.511964 9.159494 8.424864 8.945172 41 H 10.031182 9.057580 6.731261 5.943815 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993473 22 C 4.496929 5.669806 6.089220 5.470136 4.288866 23 C 6.443187 7.632936 8.229558 7.774557 6.664529 24 C 6.548689 7.633808 7.999287 7.380096 6.304283 25 C 7.851817 8.847344 9.090757 8.413259 7.412850 26 C 8.979900 10.010929 10.346695 9.736208 8.728452 27 C 10.203100 11.171025 11.414683 10.762288 9.809440 28 C 10.436158 11.302923 11.375512 10.633684 9.759844 29 C 9.488976 10.292183 10.250907 9.440880 8.607174 30 C 8.163724 9.024854 9.053236 8.259841 7.358775 31 C 11.795116 12.613641 12.624016 11.864159 11.041691 32 H 5.005561 5.248925 5.513556 5.407299 5.112090 33 H 4.298772 5.443533 6.359319 6.229810 5.252069 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298822 8.492479 9.167834 8.784353 7.692201 38 H 9.029279 10.128566 10.602679 10.077390 9.028755 39 H 11.088514 12.080349 12.383960 11.772521 10.809198 40 H 9.900605 10.605995 10.423793 9.553114 8.808432 41 H 7.490978 8.284591 8.200097 7.335860 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169838 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736675 3.022747 2.510185 1.401663 27 C 7.229224 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644908 7.241356 8.686907 34 H 3.877924 4.602573 6.254224 6.589410 7.958677 35 H 6.017403 7.071568 9.156893 8.892205 9.919479 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219153 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121789 43 H 2.774476 3.498905 5.240925 5.406961 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762914 13.980270 12.975093 11.647435 33 H 9.542529 10.893597 11.451542 10.755936 9.386307 34 H 8.972982 10.252523 10.626292 9.791795 8.445585 35 H 11.171560 12.191690 12.097089 10.955530 9.814589 36 H 6.257557 7.326546 7.312980 6.216654 4.919295 37 H 2.892374 4.226071 5.273719 5.306897 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324862 9.473230 9.583814 8.563342 7.278409 43 H 7.728788 8.978041 9.337703 8.526204 7.202054 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012835 5.207629 3.827118 0.000000 35 H 13.300730 6.174463 7.348742 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257671 7.001214 10.079049 38 H 4.580096 12.516866 9.272430 8.892847 11.458197 39 H 2.671814 14.649750 11.612892 11.070309 13.162557 40 H 2.675402 13.315043 11.383884 10.304211 11.068623 41 H 4.599145 10.896244 8.953758 7.886461 8.948027 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615606 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537291 6.331609 4.959601 4.303347 0.000000 41 H 4.105425 4.795784 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496522 10.406146 8.900091 43 H 3.322580 6.073736 7.688793 9.800081 9.057591 41 42 43 41 H 0.000000 42 H 6.537943 0.000000 43 H 6.687903 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350448464 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000020 -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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2497 2463. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1170. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1784 1280. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000390 -0.000000002 -0.000000050 2 9 -0.000000774 -0.000000181 0.000000353 3 9 -0.000000619 0.000000114 -0.000000084 4 8 -0.000000092 0.000000101 -0.000000103 5 1 -0.000000044 0.000000008 0.000000019 6 7 -0.000000547 0.000000443 -0.000000450 7 7 -0.000000748 0.000000395 -0.000000392 8 7 -0.000000399 0.000000365 -0.000000365 9 7 0.000000262 -0.000000082 0.000000067 10 7 0.000001129 -0.000000421 0.000000361 11 6 -0.000000773 0.000000428 -0.000000444 12 6 -0.000000481 0.000000376 -0.000000432 13 6 -0.000000263 0.000000292 -0.000000323 14 6 -0.000000238 0.000000033 -0.000000088 15 6 -0.000000475 0.000000103 0.000000014 16 6 -0.000000527 -0.000000052 0.000000126 17 6 -0.000000735 -0.000000142 0.000000263 18 6 -0.000000907 -0.000000137 0.000000265 19 6 -0.000000792 0.000000008 0.000000221 20 6 -0.000000593 0.000000040 0.000000071 21 6 -0.000000093 0.000000058 -0.000000017 22 6 0.000000143 -0.000000005 -0.000000059 23 6 0.000000575 -0.000000082 0.000000036 24 6 0.000000486 -0.000000095 0.000000042 25 6 0.000000644 -0.000000182 0.000000119 26 6 0.000000887 -0.000000211 0.000000133 27 6 0.000001027 -0.000000283 0.000000192 28 6 0.000000892 -0.000000302 0.000000242 29 6 0.000000627 -0.000000272 0.000000229 30 6 0.000000511 -0.000000208 0.000000179 31 6 0.000001023 -0.000000370 0.000000307 32 1 -0.000000961 0.000000482 -0.000000457 33 1 -0.000000214 0.000000360 -0.000000433 34 1 -0.000000394 -0.000000036 0.000000109 35 1 -0.000001043 -0.000000171 0.000000387 36 1 -0.000000187 0.000000045 -0.000000037 37 1 0.000000780 -0.000000122 0.000000029 38 1 0.000000996 -0.000000197 0.000000095 39 1 0.000001219 -0.000000308 0.000000202 40 1 0.000000536 -0.000000288 0.000000276 41 1 0.000000308 -0.000000174 0.000000168 42 1 -0.000000401 0.000000319 -0.000000344 43 1 -0.000000135 0.000000349 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001219 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000012 Search for a local minimum. Step number 215 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -3.05D-11 DEPred=-1.75D-12 R= 1.74D+01 Trust test= 1.74D+01 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.62183134D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 -0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00002 0.00002 -3.06305 D80 0.07792 0.00000 0.00000 0.00002 0.00002 0.07793 D81 0.09101 0.00000 0.00000 0.00002 0.00002 0.09103 D82 -3.05119 0.00000 0.00000 0.00002 0.00002 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.395721D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184796 5.343186 7.723524 2 9 0 -0.332772 7.422843 1.451162 3 9 0 2.956458 10.172030 4.812076 4 8 0 2.719890 5.928275 5.038333 5 1 0 1.770023 5.751499 5.008540 6 7 0 5.165563 6.084198 1.616189 7 7 0 4.921303 8.146240 2.518979 8 7 0 4.750161 7.190523 3.460050 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100701 9.169686 15.948713 11 6 0 5.167459 7.431750 1.436024 12 6 0 4.895169 5.971174 2.902125 13 6 0 4.418460 7.541079 4.817353 14 6 0 2.919766 7.320820 5.137692 15 6 0 2.017159 8.107177 4.122114 16 6 0 1.204390 7.406620 3.225044 17 6 0 0.443665 8.112380 2.303403 18 6 0 0.410593 9.510702 2.296934 19 6 0 1.250631 10.169614 3.163457 20 6 0 2.056182 9.500037 4.038300 21 6 0 2.568444 7.838158 6.474820 22 6 0 2.205173 7.114602 7.599463 23 6 0 1.744221 5.491290 9.353241 24 6 0 1.633762 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086608 6.428558 12.150753 27 6 0 0.735355 6.902412 13.404887 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734880 9.169363 12.537022 30 6 0 1.085675 8.685213 11.287144 31 6 0 0.194129 8.770668 14.897387 32 1 0 5.361694 7.901448 0.481397 33 1 0 4.795008 5.055295 3.466188 34 1 0 1.195818 6.324227 3.179033 35 1 0 -0.316378 10.018561 1.665163 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577277 4.609406 9.956269 38 1 0 1.227770 5.360880 12.019503 39 1 0 0.600412 6.214923 14.232790 40 1 0 0.596761 10.233722 12.693949 41 1 0 1.225601 9.366187 10.455140 42 1 0 4.677847 8.588585 4.957668 43 1 0 5.001607 6.923046 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071467 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836198 5.661352 5.639523 4.209120 4.811281 7 N 6.514052 5.410069 3.636308 4.014067 4.675817 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636036 4.766688 4.205559 4.229006 10 N 9.355177 14.604256 11.592049 11.725992 11.613397 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566541 5.616405 5.005368 3.049108 3.775153 13 C 4.273853 5.824038 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045322 2.347293 3.638119 2.787519 2.498044 17 C 6.330694 1.343365 4.104842 4.175088 3.827630 18 C 7.068512 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395692 6.633327 4.445370 4.352562 24 C 2.561587 8.533878 6.094021 4.903810 4.849485 25 C 3.994698 9.757139 7.091415 6.362677 6.285010 26 C 4.688753 10.839025 8.447846 7.314671 7.206709 27 C 6.067120 12.012629 9.458335 8.653702 8.537785 28 C 6.771412 12.215871 9.308773 9.142330 9.041470 29 C 6.317567 11.273265 8.100342 8.406858 8.332548 30 C 5.007654 10.017590 6.901954 7.022750 6.963898 31 C 8.196017 13.523876 10.550250 10.566911 10.458877 32 H 8.311786 5.796245 5.449357 5.624785 6.165826 33 H 5.002099 5.996645 5.601130 2.745878 3.466133 34 H 4.753200 2.555207 4.535667 2.436507 2.001206 35 H 8.051009 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159725 7.701147 5.218341 5.081491 38 H 4.401324 10.880111 8.836432 7.161362 7.042743 39 H 6.755793 12.872447 10.486158 9.439936 9.309647 40 H 7.151526 11.626062 8.227752 9.036206 8.973983 41 H 4.956442 9.342201 5.957299 6.587408 6.559558 42 H 4.939421 6.225821 2.343432 3.304142 4.062891 43 H 3.918031 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649214 12.061621 16 C 4.475278 3.854998 3.560115 5.577738 12.911368 17 C 5.184796 4.482952 4.553411 6.620055 13.697034 18 C 5.900347 4.717792 5.056473 6.861018 13.665606 19 C 5.866120 4.240663 4.605394 6.137525 12.895299 20 C 5.215634 3.514259 3.595240 5.044302 12.108643 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990603 6.830283 2.306854 7.773969 24 C 8.884562 8.037238 7.014761 1.343506 6.862568 25 C 10.305959 9.343187 8.376690 2.437962 5.390933 26 C 11.301924 10.508396 9.462057 3.719418 4.831976 27 C 12.620206 11.729120 10.728535 4.859946 3.508643 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182520 10.905691 10.120756 4.213868 3.512525 30 C 10.813794 9.585576 8.770745 2.828773 4.834504 31 C 14.433381 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273052 4.199362 3.669168 5.785433 13.146951 35 H 6.747836 5.627422 6.073650 7.770596 14.310378 36 H 6.292397 4.772207 4.192588 2.556567 9.723059 37 H 9.198247 8.888475 7.676603 3.343991 7.714995 38 H 11.147123 10.566947 9.434992 4.079184 5.631210 39 H 13.417761 12.633822 11.585514 5.824472 3.488062 40 H 12.681059 11.251189 10.572449 4.851355 3.494584 41 H 10.218699 8.839068 8.129411 2.461588 5.654825 42 H 4.204201 2.490410 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348235 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262222 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580595 2.571670 3.621120 23 C 8.841168 7.195530 5.650439 4.743410 5.855087 24 C 9.039273 7.619398 5.695112 4.798117 5.768093 25 C 10.400923 9.043797 7.012342 6.164793 7.039775 26 C 11.509350 10.012565 8.131279 7.303397 8.254861 27 C 12.774092 11.334869 9.365836 8.561146 9.447981 28 C 13.040302 11.776568 9.626635 8.842445 9.595782 29 C 12.078875 10.971220 8.707086 7.933531 8.578062 30 C 10.736699 9.601396 7.367136 6.560581 7.248410 31 C 14.413015 13.184205 10.998361 10.236347 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726462 3.814478 2.793124 2.177823 35 H 6.067665 6.713541 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672326 37 H 9.666934 7.913518 6.563192 5.689704 6.816543 38 H 11.481275 9.846261 8.173416 7.352791 8.398454 39 H 13.641693 12.119749 10.246298 9.451096 10.383331 40 H 12.469290 11.511970 9.159502 8.424866 8.945171 41 H 10.031188 9.057586 6.731270 5.943818 6.505297 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089222 5.470137 4.288867 23 C 6.443190 7.632940 8.229563 7.774560 6.664531 24 C 6.548692 7.633812 7.999292 7.380099 6.304284 25 C 7.851821 8.847349 9.090761 8.413262 7.412852 26 C 8.979908 10.010941 10.346707 9.736216 8.728456 27 C 10.203108 11.171036 11.414695 10.762296 9.809444 28 C 10.436162 11.302927 11.375518 10.633689 9.759847 29 C 9.488974 10.292181 10.250906 9.440881 8.607175 30 C 8.163722 9.024851 9.053234 8.259840 7.358775 31 C 11.795119 12.613645 12.624021 11.864163 11.041693 32 H 5.005561 5.248924 5.513554 5.407297 5.112089 33 H 4.298769 5.443530 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298825 8.492483 9.167839 8.784356 7.692203 38 H 9.029292 10.128583 10.602695 10.077401 9.028760 39 H 11.088525 12.080364 12.383975 11.772532 10.809203 40 H 9.900600 10.605988 10.423787 9.553112 8.808432 41 H 7.490970 8.284580 8.200088 7.335855 6.471755 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161621 3.791413 2.479557 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644906 7.241354 8.686906 34 H 3.877925 4.602574 6.254228 6.589413 7.958680 35 H 6.017405 7.071571 9.156899 8.892210 9.919485 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940845 38 H 6.219150 4.854648 2.718949 2.747662 2.166344 39 H 8.166648 6.883727 5.063788 4.656661 3.406818 40 H 6.950095 6.186249 5.913346 4.627141 3.406991 41 H 4.470016 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125394 5.930431 7.121786 43 H 2.774476 3.498903 5.240921 5.406958 6.719445 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514777 13.762910 13.980269 12.975096 11.647438 33 H 9.542523 10.893592 11.451541 10.755939 9.386310 34 H 8.972990 10.252531 10.626295 9.791793 8.445582 35 H 11.171575 12.191704 12.097096 10.955528 9.814586 36 H 6.257555 7.326545 7.312980 6.216656 4.919297 37 H 2.892374 4.226071 5.273718 5.306895 4.315681 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324853 9.473222 9.583812 8.563346 7.278414 43 H 7.728776 8.978032 9.337701 8.526209 7.202060 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012838 5.207629 3.827116 0.000000 35 H 13.300737 6.174461 7.348739 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833237 37 H 6.606349 10.720661 7.257669 7.001217 10.079054 38 H 4.580096 12.516857 9.272420 8.892860 11.458218 39 H 2.671814 14.649744 11.612884 11.070320 13.162576 40 H 2.675402 13.315049 11.383890 10.304205 11.068615 41 H 4.599145 10.896251 8.953764 7.886453 8.948016 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711542 5.130924 2.772920 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615602 2.223467 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537295 6.331606 4.959601 4.303347 0.000000 41 H 4.105430 4.795781 4.299968 4.959029 2.482000 42 H 2.687250 7.101649 8.496507 10.406134 8.900100 43 H 3.322580 6.073733 7.688775 9.800067 9.057601 41 42 43 41 H 0.000000 42 H 6.537955 0.000000 43 H 6.687917 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350321961 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000017 0.000010 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2374 1513. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2532. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1771 1236. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000353 -0.000000023 -0.000000039 2 9 -0.000000769 -0.000000179 0.000000363 3 9 -0.000000574 0.000000140 -0.000000053 4 8 -0.000000076 0.000000094 -0.000000118 5 1 -0.000000090 -0.000000024 0.000000026 6 7 -0.000000642 0.000000430 -0.000000473 7 7 -0.000000653 0.000000388 -0.000000386 8 7 -0.000000504 0.000000345 -0.000000396 9 7 0.000000244 -0.000000051 0.000000021 10 7 0.000001131 -0.000000423 0.000000354 11 6 -0.000000775 0.000000450 -0.000000432 12 6 -0.000000324 0.000000387 -0.000000419 13 6 -0.000000328 0.000000293 -0.000000332 14 6 -0.000000216 0.000000194 -0.000000138 15 6 -0.000000451 -0.000000025 0.000000045 16 6 -0.000000500 -0.000000028 0.000000144 17 6 -0.000000717 -0.000000078 0.000000254 18 6 -0.000000863 -0.000000091 0.000000312 19 6 -0.000000870 -0.000000070 0.000000143 20 6 -0.000000663 0.000000041 0.000000034 21 6 -0.000000089 0.000000049 -0.000000086 22 6 0.000000163 -0.000000011 0.000000025 23 6 0.000000603 -0.000000102 0.000000009 24 6 0.000000502 -0.000000127 0.000000081 25 6 0.000000626 -0.000000175 0.000000129 26 6 0.000000891 -0.000000226 0.000000137 27 6 0.000001008 -0.000000277 0.000000196 28 6 0.000000890 -0.000000306 0.000000251 29 6 0.000000645 -0.000000260 0.000000243 30 6 0.000000509 -0.000000196 0.000000174 31 6 0.000001024 -0.000000371 0.000000303 32 1 -0.000000969 0.000000476 -0.000000457 33 1 -0.000000212 0.000000360 -0.000000423 34 1 -0.000000401 -0.000000043 0.000000124 35 1 -0.000001023 -0.000000192 0.000000419 36 1 -0.000000199 0.000000059 -0.000000035 37 1 0.000000773 -0.000000123 0.000000030 38 1 0.000000985 -0.000000203 0.000000093 39 1 0.000001211 -0.000000315 0.000000199 40 1 0.000000542 -0.000000280 0.000000275 41 1 0.000000318 -0.000000169 0.000000169 42 1 -0.000000390 0.000000319 -0.000000346 43 1 -0.000000122 0.000000342 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001211 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000011 Search for a local minimum. Step number 216 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 1.91D-11 DEPred=-1.40D-12 R=-1.37D+01 Trust test=-1.37D+01 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.12105567D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00002 -0.00002 -3.06307 D80 0.07793 -0.00000 0.00000 -0.00002 -0.00002 0.07792 D81 0.09103 -0.00000 0.00000 -0.00002 -0.00002 0.09101 D82 -3.05117 -0.00000 0.00000 -0.00002 -0.00002 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.137667D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184802 5.343186 7.723525 2 9 0 -0.332776 7.422834 1.451167 3 9 0 2.956453 10.172031 4.812075 4 8 0 2.719896 5.928275 5.038333 5 1 0 1.770030 5.751497 5.008542 6 7 0 5.165566 6.084201 1.616188 7 7 0 4.921300 8.146244 2.518976 8 7 0 4.750162 7.190528 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100703 9.169687 15.948712 11 6 0 5.167457 7.431753 1.436022 12 6 0 4.895174 5.971178 2.902124 13 6 0 4.418461 7.541084 4.817351 14 6 0 2.919769 7.320821 5.137692 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406615 3.225046 17 6 0 0.443662 8.112374 2.303406 18 6 0 0.410586 9.510695 2.296938 19 6 0 1.250623 10.169610 3.163458 20 6 0 2.056178 9.500035 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744225 5.491289 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086587 6.428557 12.150747 27 6 0 0.735333 6.902411 13.404881 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734900 9.169366 12.537026 30 6 0 1.085695 8.685215 11.287148 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361689 7.901451 0.481393 33 1 0 4.795016 5.055300 3.466189 34 1 0 1.195820 6.324222 3.179036 35 1 0 -0.316388 10.018552 1.665167 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577283 4.609405 9.956270 38 1 0 1.227731 5.360877 12.019495 39 1 0 0.600373 6.214920 14.232780 40 1 0 0.596797 10.233726 12.693956 41 1 0 1.225637 9.366190 10.455147 42 1 0 4.677846 8.588590 4.957665 43 1 0 5.001611 6.923052 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811281 7 N 6.514053 5.410069 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229006 10 N 9.355177 14.604251 11.592048 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616407 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330691 1.343365 4.104842 4.175088 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830369 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395687 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094022 4.903810 4.849484 25 C 3.994698 9.757134 7.091415 6.362677 6.285009 26 C 4.688753 10.839012 8.447847 7.314671 7.206705 27 C 6.067121 12.012617 9.458336 8.653702 8.537781 28 C 6.771413 12.215866 9.308773 9.142331 9.041470 29 C 6.317567 11.273267 8.100340 8.406858 8.332550 30 C 5.007655 10.017594 6.901952 7.022750 6.963901 31 C 8.196018 13.523870 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165825 33 H 5.002100 5.996647 5.601130 2.745878 3.466134 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159720 7.701147 5.218341 5.081489 38 H 4.401324 10.880092 8.836435 7.161362 7.042736 39 H 6.755793 12.872430 10.486159 9.439936 9.309642 40 H 7.151526 11.626071 8.227748 9.036206 8.973987 41 H 4.956442 9.342213 5.957296 6.587408 6.559564 42 H 4.939423 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577736 12.911365 17 C 5.184798 4.482953 4.553412 6.620052 13.697029 18 C 5.900349 4.717794 5.056474 6.861016 13.665601 19 C 5.866121 4.240665 4.605395 6.137523 12.895295 20 C 5.215635 3.514260 3.595240 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862569 25 C 10.305960 9.343189 8.376691 2.437962 5.390933 26 C 11.301929 10.508401 9.462063 3.719419 4.831976 27 C 12.620210 11.729125 10.728540 4.859947 3.508643 28 C 13.029854 11.914607 11.030861 5.061413 2.592649 29 C 12.182517 10.905688 10.120754 4.213867 3.512525 30 C 10.813792 9.585573 8.770742 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785432 13.146948 35 H 6.747839 5.627424 6.073652 7.770592 14.310372 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147131 10.566957 9.435002 4.079185 5.631210 39 H 13.417767 12.633829 11.585522 5.824472 3.488062 40 H 12.681055 11.251183 10.572443 4.851354 3.494584 41 H 10.218693 8.839061 8.129403 2.461587 5.654825 42 H 4.204201 2.490411 2.050041 4.793422 11.998971 43 H 3.981910 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589398 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127858 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195532 5.650441 4.743410 5.855086 24 C 9.039274 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509355 10.012570 8.131285 7.303399 8.254857 27 C 12.774096 11.334874 9.365842 8.561147 9.447977 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971217 8.707083 7.933530 8.578063 30 C 10.736696 9.601393 7.367133 6.560580 7.248411 31 C 14.413016 13.184206 10.998362 10.236347 10.948521 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067668 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913520 6.563194 5.689704 6.816542 38 H 11.481283 9.846271 8.173428 7.352794 8.398449 39 H 13.641700 12.119756 10.246307 9.451097 10.383326 40 H 12.469285 11.511965 9.159495 8.424864 8.945172 41 H 10.031182 9.057580 6.731262 5.943816 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993473 22 C 4.496929 5.669806 6.089220 5.470136 4.288867 23 C 6.443187 7.632937 8.229559 7.774557 6.664530 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851818 8.847345 9.090757 8.413259 7.412850 26 C 8.979901 10.010930 10.346696 9.736208 8.728453 27 C 10.203101 11.171026 11.414684 10.762289 9.809440 28 C 10.436159 11.302923 11.375513 10.633685 9.759844 29 C 9.488976 10.292183 10.250907 9.440880 8.607174 30 C 8.163724 9.024853 9.053236 8.259841 7.358775 31 C 11.795116 12.613641 12.624016 11.864159 11.041691 32 H 5.005561 5.248925 5.513555 5.407299 5.112090 33 H 4.298771 5.443533 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298822 8.492479 9.167835 8.784354 7.692202 38 H 9.029281 10.128567 10.602681 10.077391 9.028755 39 H 11.088516 12.080350 12.383961 11.772522 10.809199 40 H 9.900605 10.605994 10.423792 9.553114 8.808432 41 H 7.490978 8.284590 8.200096 7.335860 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169838 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736675 3.022747 2.510185 1.401663 27 C 7.229223 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644908 7.241356 8.686907 34 H 3.877925 4.602573 6.254225 6.589411 7.958677 35 H 6.017403 7.071568 9.156894 8.892205 9.919479 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240924 5.406961 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762914 13.980270 12.975094 11.647435 33 H 9.542528 10.893597 11.451542 10.755936 9.386307 34 H 8.972983 10.252524 10.626293 9.791795 8.445584 35 H 11.171562 12.191691 12.097090 10.955529 9.814588 36 H 6.257557 7.326546 7.312980 6.216655 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324861 9.473229 9.583814 8.563342 7.278409 43 H 7.728787 8.978040 9.337703 8.526204 7.202054 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012835 5.207629 3.827118 0.000000 35 H 13.300731 6.174463 7.348741 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001214 10.079049 38 H 4.580096 12.516865 9.272429 8.892848 11.458199 39 H 2.671814 14.649749 11.612891 11.070310 13.162559 40 H 2.675402 13.315044 11.383885 10.304210 11.068622 41 H 4.599145 10.896245 8.953758 7.886460 8.948026 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537291 6.331608 4.959601 4.303347 0.000000 41 H 4.105426 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496520 10.406145 8.900092 43 H 3.322580 6.073736 7.688792 9.800079 9.057592 41 42 43 41 H 0.000000 42 H 6.537944 0.000000 43 H 6.687904 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350437775 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000016 -0.000009 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1717 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2310 1614. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000002 -0.000000050 2 9 -0.000000774 -0.000000182 0.000000353 3 9 -0.000000615 0.000000116 -0.000000082 4 8 -0.000000092 0.000000100 -0.000000105 5 1 -0.000000047 0.000000005 0.000000020 6 7 -0.000000556 0.000000441 -0.000000452 7 7 -0.000000739 0.000000395 -0.000000391 8 7 -0.000000410 0.000000364 -0.000000369 9 7 0.000000261 -0.000000079 0.000000062 10 7 0.000001129 -0.000000421 0.000000361 11 6 -0.000000774 0.000000430 -0.000000442 12 6 -0.000000464 0.000000377 -0.000000431 13 6 -0.000000269 0.000000293 -0.000000323 14 6 -0.000000237 0.000000048 -0.000000092 15 6 -0.000000471 0.000000092 0.000000017 16 6 -0.000000523 -0.000000051 0.000000129 17 6 -0.000000734 -0.000000138 0.000000262 18 6 -0.000000903 -0.000000131 0.000000268 19 6 -0.000000797 0.000000002 0.000000216 20 6 -0.000000598 0.000000041 0.000000068 21 6 -0.000000093 0.000000058 -0.000000023 22 6 0.000000145 -0.000000005 -0.000000053 23 6 0.000000578 -0.000000084 0.000000033 24 6 0.000000486 -0.000000098 0.000000047 25 6 0.000000642 -0.000000181 0.000000121 26 6 0.000000887 -0.000000212 0.000000134 27 6 0.000001025 -0.000000280 0.000000193 28 6 0.000000891 -0.000000302 0.000000243 29 6 0.000000628 -0.000000273 0.000000233 30 6 0.000000510 -0.000000207 0.000000180 31 6 0.000001024 -0.000000372 0.000000302 32 1 -0.000000962 0.000000482 -0.000000457 33 1 -0.000000214 0.000000360 -0.000000432 34 1 -0.000000395 -0.000000037 0.000000110 35 1 -0.000001042 -0.000000173 0.000000389 36 1 -0.000000188 0.000000046 -0.000000037 37 1 0.000000779 -0.000000122 0.000000029 38 1 0.000000995 -0.000000198 0.000000095 39 1 0.000001218 -0.000000309 0.000000201 40 1 0.000000537 -0.000000288 0.000000276 41 1 0.000000308 -0.000000174 0.000000168 42 1 -0.000000400 0.000000319 -0.000000344 43 1 -0.000000134 0.000000349 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001218 RMS 0.000000431 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 0.000000010 Search for a local minimum. Step number 217 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 4.55D-12 DEPred=-1.14D-12 R=-4.00D+00 Trust test=-4.00D+00 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.78945832D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00002 0.00002 -3.06305 D80 0.07792 0.00000 0.00000 0.00002 0.00002 0.07793 D81 0.09101 0.00000 0.00000 0.00002 0.00002 0.09103 D82 -3.05119 0.00000 0.00000 0.00002 0.00002 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 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=-9.531965D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184797 5.343186 7.723524 2 9 0 -0.332773 7.422843 1.451163 3 9 0 2.956458 10.172030 4.812076 4 8 0 2.719891 5.928275 5.038333 5 1 0 1.770024 5.751499 5.008541 6 7 0 5.165564 6.084198 1.616189 7 7 0 4.921303 8.146241 2.518979 8 7 0 4.750161 7.190524 3.460050 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100701 9.169686 15.948713 11 6 0 5.167459 7.431750 1.436024 12 6 0 4.895169 5.971175 2.902125 13 6 0 4.418460 7.541080 4.817353 14 6 0 2.919766 7.320820 5.137692 15 6 0 2.017159 8.107177 4.122114 16 6 0 1.204390 7.406619 3.225044 17 6 0 0.443665 8.112380 2.303403 18 6 0 0.410592 9.510702 2.296935 19 6 0 1.250630 10.169614 3.163457 20 6 0 2.056182 9.500037 4.038300 21 6 0 2.568444 7.838158 6.474820 22 6 0 2.205173 7.114602 7.599463 23 6 0 1.744222 5.491290 9.353241 24 6 0 1.633763 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086606 6.428558 12.150752 27 6 0 0.735353 6.902412 13.404886 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734882 9.169364 12.537022 30 6 0 1.085676 8.685213 11.287145 31 6 0 0.194129 8.770668 14.897387 32 1 0 5.361694 7.901448 0.481396 33 1 0 4.795009 5.055296 3.466188 34 1 0 1.195818 6.324226 3.179034 35 1 0 -0.316379 10.018560 1.665163 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577277 4.609406 9.956269 38 1 0 1.227767 5.360880 12.019503 39 1 0 0.600409 6.214923 14.232789 40 1 0 0.596764 10.233722 12.693950 41 1 0 1.225604 9.366188 10.455140 42 1 0 4.677847 8.588586 4.957668 43 1 0 5.001608 6.923046 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071467 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836198 5.661352 5.639523 4.209120 4.811281 7 N 6.514052 5.410069 3.636308 4.014067 4.675817 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636036 4.766688 4.205559 4.229006 10 N 9.355177 14.604256 11.592049 11.725992 11.613397 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566541 5.616405 5.005368 3.049108 3.775153 13 C 4.273853 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045322 2.347293 3.638119 2.787519 2.498044 17 C 6.330694 1.343365 4.104842 4.175088 3.827630 18 C 7.068512 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395692 6.633327 4.445370 4.352562 24 C 2.561587 8.533878 6.094022 4.903810 4.849485 25 C 3.994698 9.757138 7.091415 6.362677 6.285010 26 C 4.688753 10.839024 8.447846 7.314671 7.206709 27 C 6.067120 12.012628 9.458335 8.653702 8.537784 28 C 6.771412 12.215871 9.308773 9.142331 9.041470 29 C 6.317567 11.273265 8.100342 8.406858 8.332548 30 C 5.007654 10.017590 6.901954 7.022750 6.963898 31 C 8.196017 13.523875 10.550250 10.566911 10.458877 32 H 8.311786 5.796245 5.449357 5.624785 6.165826 33 H 5.002099 5.996645 5.601130 2.745878 3.466134 34 H 4.753200 2.555207 4.535667 2.436507 2.001206 35 H 8.051008 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159725 7.701147 5.218341 5.081491 38 H 4.401324 10.880109 8.836433 7.161362 7.042742 39 H 6.755793 12.872446 10.486158 9.439936 9.309647 40 H 7.151526 11.626063 8.227751 9.036206 8.973983 41 H 4.956442 9.342202 5.957299 6.587408 6.559559 42 H 4.939421 6.225821 2.343432 3.304142 4.062891 43 H 3.918031 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061621 16 C 4.475278 3.854998 3.560115 5.577738 12.911368 17 C 5.184796 4.482952 4.553411 6.620054 13.697033 18 C 5.900347 4.717792 5.056473 6.861018 13.665606 19 C 5.866120 4.240663 4.605394 6.137525 12.895299 20 C 5.215634 3.514259 3.595240 5.044302 12.108643 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990603 6.830283 2.306854 7.773969 24 C 8.884562 8.037238 7.014761 1.343506 6.862568 25 C 10.305960 9.343187 8.376690 2.437962 5.390933 26 C 11.301924 10.508396 9.462058 3.719418 4.831976 27 C 12.620207 11.729120 10.728535 4.859947 3.508643 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182520 10.905691 10.120756 4.213868 3.512525 30 C 10.813794 9.585575 8.770745 2.828773 4.834504 31 C 14.433381 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273052 4.199362 3.669168 5.785433 13.146951 35 H 6.747836 5.627423 6.073650 7.770596 14.310378 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198247 8.888475 7.676603 3.343991 7.714995 38 H 11.147124 10.566948 9.434993 4.079184 5.631210 39 H 13.417761 12.633822 11.585515 5.824472 3.488062 40 H 12.681059 11.251189 10.572449 4.851355 3.494584 41 H 10.218698 8.839068 8.129410 2.461588 5.654825 42 H 4.204201 2.490410 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348235 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580595 2.571670 3.621120 23 C 8.841168 7.195530 5.650439 4.743410 5.855087 24 C 9.039273 7.619398 5.695112 4.798117 5.768093 25 C 10.400923 9.043797 7.012342 6.164793 7.039775 26 C 11.509351 10.012565 8.131279 7.303398 8.254860 27 C 12.774092 11.334870 9.365837 8.561146 9.447981 28 C 13.040302 11.776568 9.626635 8.842445 9.595782 29 C 12.078874 10.971219 8.707086 7.933531 8.578062 30 C 10.736699 9.601396 7.367136 6.560581 7.248410 31 C 14.413015 13.184205 10.998361 10.236347 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067666 6.713541 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913518 6.563192 5.689704 6.816543 38 H 11.481276 9.846262 8.173417 7.352791 8.398454 39 H 13.641694 12.119750 10.246299 9.451096 10.383331 40 H 12.469290 11.511969 9.159501 8.424866 8.945171 41 H 10.031188 9.057586 6.731270 5.943817 6.505297 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089222 5.470137 4.288867 23 C 6.443190 7.632940 8.229562 7.774559 6.664531 24 C 6.548692 7.633811 7.999291 7.380099 6.304284 25 C 7.851820 8.847348 9.090761 8.413262 7.412852 26 C 8.979908 10.010940 10.346706 9.736215 8.728456 27 C 10.203108 11.171036 11.414694 10.762295 9.809444 28 C 10.436161 11.302927 11.375518 10.633689 9.759846 29 C 9.488975 10.292181 10.250906 9.440881 8.607175 30 C 8.163722 9.024851 9.053234 8.259840 7.358775 31 C 11.795119 12.613645 12.624021 11.864163 11.041693 32 H 5.005561 5.248924 5.513554 5.407297 5.112089 33 H 4.298769 5.443530 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298825 8.492483 9.167838 8.784356 7.692203 38 H 9.029291 10.128581 10.602694 10.077400 9.028759 39 H 11.088525 12.080363 12.383974 11.772531 10.809203 40 H 9.900600 10.605989 10.423787 9.553112 8.808432 41 H 7.490971 8.284581 8.200088 7.335855 6.471755 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161621 3.791413 2.479557 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644906 7.241355 8.686906 34 H 3.877925 4.602574 6.254228 6.589413 7.958680 35 H 6.017404 7.071571 9.156898 8.892210 9.919485 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940845 38 H 6.219150 4.854649 2.718949 2.747662 2.166344 39 H 8.166648 6.883727 5.063788 4.656661 3.406818 40 H 6.950095 6.186249 5.913346 4.627141 3.406991 41 H 4.470016 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125395 5.930431 7.121786 43 H 2.774476 3.498904 5.240921 5.406958 6.719445 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514777 13.762910 13.980269 12.975096 11.647438 33 H 9.542523 10.893592 11.451541 10.755938 9.386309 34 H 8.972990 10.252531 10.626295 9.791793 8.445582 35 H 11.171574 12.191703 12.097096 10.955529 9.814586 36 H 6.257556 7.326545 7.312980 6.216656 4.919297 37 H 2.892374 4.226071 5.273718 5.306895 4.315681 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324854 9.473222 9.583812 8.563346 7.278413 43 H 7.728777 8.978032 9.337701 8.526208 7.202059 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012837 5.207629 3.827116 0.000000 35 H 13.300737 6.174461 7.348739 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833237 37 H 6.606349 10.720661 7.257669 7.001217 10.079054 38 H 4.580096 12.516858 9.272420 8.892859 11.458216 39 H 2.671814 14.649744 11.612885 11.070319 13.162575 40 H 2.675402 13.315048 11.383889 10.304206 11.068616 41 H 4.599145 10.896250 8.953764 7.886453 8.948017 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711542 5.130924 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615603 2.223466 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537294 6.331606 4.959601 4.303347 0.000000 41 H 4.105429 4.795781 4.299968 4.959029 2.482000 42 H 2.687250 7.101649 8.496508 10.406135 8.900099 43 H 3.322580 6.073733 7.688776 9.800068 9.057601 41 42 43 41 H 0.000000 42 H 6.537954 0.000000 43 H 6.687915 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350344710 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2189 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 945 573. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000022 -0.000000040 2 9 -0.000000769 -0.000000178 0.000000363 3 9 -0.000000576 0.000000139 -0.000000054 4 8 -0.000000077 0.000000095 -0.000000117 5 1 -0.000000087 -0.000000022 0.000000025 6 7 -0.000000633 0.000000432 -0.000000471 7 7 -0.000000661 0.000000388 -0.000000387 8 7 -0.000000495 0.000000347 -0.000000393 9 7 0.000000245 -0.000000053 0.000000025 10 7 0.000001131 -0.000000423 0.000000354 11 6 -0.000000775 0.000000448 -0.000000434 12 6 -0.000000337 0.000000386 -0.000000420 13 6 -0.000000323 0.000000292 -0.000000331 14 6 -0.000000217 0.000000182 -0.000000134 15 6 -0.000000454 -0.000000016 0.000000043 16 6 -0.000000503 -0.000000029 0.000000141 17 6 -0.000000717 -0.000000082 0.000000255 18 6 -0.000000867 -0.000000096 0.000000309 19 6 -0.000000865 -0.000000065 0.000000147 20 6 -0.000000658 0.000000041 0.000000036 21 6 -0.000000089 0.000000050 -0.000000082 22 6 0.000000161 -0.000000011 0.000000020 23 6 0.000000600 -0.000000101 0.000000011 24 6 0.000000501 -0.000000125 0.000000078 25 6 0.000000627 -0.000000176 0.000000128 26 6 0.000000891 -0.000000225 0.000000136 27 6 0.000001010 -0.000000281 0.000000196 28 6 0.000000891 -0.000000307 0.000000250 29 6 0.000000644 -0.000000259 0.000000240 30 6 0.000000510 -0.000000197 0.000000173 31 6 0.000001022 -0.000000369 0.000000309 32 1 -0.000000968 0.000000477 -0.000000457 33 1 -0.000000212 0.000000360 -0.000000424 34 1 -0.000000400 -0.000000043 0.000000122 35 1 -0.000001024 -0.000000191 0.000000417 36 1 -0.000000198 0.000000058 -0.000000035 37 1 0.000000774 -0.000000123 0.000000030 38 1 0.000000986 -0.000000202 0.000000094 39 1 0.000001211 -0.000000314 0.000000200 40 1 0.000000542 -0.000000280 0.000000275 41 1 0.000000317 -0.000000169 0.000000169 42 1 -0.000000391 0.000000319 -0.000000346 43 1 -0.000000123 0.000000343 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001211 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 RMS 0.000000009 Search for a local minimum. Step number 218 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 Trust test= 0.00D+00 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.46394816D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 -0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00002 -0.00002 -3.06307 D80 0.07793 -0.00000 0.00000 -0.00001 -0.00001 0.07792 D81 0.09103 -0.00000 0.00000 -0.00002 -0.00002 0.09101 D82 -3.05117 -0.00000 0.00000 -0.00002 -0.00002 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.772283D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184801 5.343186 7.723525 2 9 0 -0.332775 7.422835 1.451167 3 9 0 2.956454 10.172031 4.812075 4 8 0 2.719896 5.928275 5.038333 5 1 0 1.770029 5.751497 5.008542 6 7 0 5.165565 6.084201 1.616188 7 7 0 4.921301 8.146244 2.518977 8 7 0 4.750162 7.190527 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100703 9.169687 15.948712 11 6 0 5.167457 7.431753 1.436022 12 6 0 4.895173 5.971178 2.902124 13 6 0 4.418461 7.541083 4.817352 14 6 0 2.919768 7.320821 5.137692 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406616 3.225046 17 6 0 0.443662 8.112374 2.303406 18 6 0 0.410586 9.510696 2.296937 19 6 0 1.250624 10.169610 3.163458 20 6 0 2.056178 9.500036 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744225 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086588 6.428557 12.150748 27 6 0 0.735335 6.902411 13.404882 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734898 9.169365 12.537025 30 6 0 1.085693 8.685215 11.287148 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361690 7.901451 0.481394 33 1 0 4.795016 5.055300 3.466189 34 1 0 1.195820 6.324223 3.179036 35 1 0 -0.316387 10.018552 1.665167 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577283 4.609405 9.956270 38 1 0 1.227735 5.360877 12.019495 39 1 0 0.600377 6.214920 14.232781 40 1 0 0.596793 10.233726 12.693956 41 1 0 1.225634 9.366190 10.455147 42 1 0 4.677846 8.588590 4.957666 43 1 0 5.001611 6.923052 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661353 5.639523 4.209120 4.811281 7 N 6.514053 5.410069 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229006 10 N 9.355177 14.604251 11.592048 11.725992 11.613397 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616407 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330692 1.343365 4.104842 4.175088 3.827630 18 C 7.068510 2.372146 3.639330 5.067731 4.830369 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395688 6.633327 4.445370 4.352561 24 C 2.561587 8.533875 6.094022 4.903810 4.849484 25 C 3.994698 9.757134 7.091415 6.362677 6.285009 26 C 4.688753 10.839014 8.447847 7.314671 7.206706 27 C 6.067121 12.012618 9.458336 8.653702 8.537782 28 C 6.771413 12.215867 9.308773 9.142331 9.041470 29 C 6.317567 11.273267 8.100340 8.406858 8.332549 30 C 5.007655 10.017593 6.901952 7.022750 6.963900 31 C 8.196018 13.523871 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165825 33 H 5.002100 5.996647 5.601130 2.745878 3.466134 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051006 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159721 7.701147 5.218341 5.081489 38 H 4.401324 10.880093 8.836435 7.161362 7.042736 39 H 6.755793 12.872432 10.486159 9.439936 9.309642 40 H 7.151526 11.626070 8.227749 9.036206 8.973987 41 H 4.956442 9.342212 5.957296 6.587408 6.559564 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918034 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854998 3.560116 5.577736 12.911365 17 C 5.184797 4.482953 4.553412 6.620052 13.697030 18 C 5.900349 4.717793 5.056474 6.861016 13.665601 19 C 5.866121 4.240664 4.605395 6.137523 12.895295 20 C 5.215634 3.514260 3.595240 5.044301 12.108640 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862569 25 C 10.305960 9.343189 8.376691 2.437962 5.390933 26 C 11.301928 10.508401 9.462063 3.719419 4.831976 27 C 12.620210 11.729124 10.728540 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182518 10.905689 10.120754 4.213867 3.512525 30 C 10.813792 9.585573 8.770742 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785432 13.146949 35 H 6.747838 5.627424 6.073652 7.770593 14.310372 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147130 10.566956 9.435001 4.079185 5.631210 39 H 13.417766 12.633828 11.585521 5.824472 3.488062 40 H 12.681055 11.251184 10.572444 4.851354 3.494584 41 H 10.218694 8.839062 8.129404 2.461587 5.654825 42 H 4.204201 2.490411 2.050041 4.793422 11.998971 43 H 3.981910 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589397 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127858 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195532 5.650441 4.743410 5.855086 24 C 9.039274 7.619400 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509355 10.012570 8.131285 7.303399 8.254857 27 C 12.774095 11.334874 9.365842 8.561147 9.447978 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971217 8.707083 7.933530 8.578063 30 C 10.736696 9.601394 7.367133 6.560580 7.248411 31 C 14.413016 13.184206 10.998362 10.236347 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067667 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563194 5.689704 6.816542 38 H 11.481283 9.846270 8.173427 7.352793 8.398450 39 H 13.641699 12.119755 10.246306 9.451097 10.383326 40 H 12.469286 11.511965 9.159495 8.424864 8.945172 41 H 10.031183 9.057581 6.731262 5.943816 6.505299 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993474 22 C 4.496929 5.669807 6.089220 5.470136 4.288867 23 C 6.443188 7.632937 8.229559 7.774557 6.664530 24 C 6.548689 7.633809 7.999288 7.380096 6.304283 25 C 7.851818 8.847345 9.090757 8.413259 7.412850 26 C 8.979901 10.010931 10.346697 9.736209 8.728453 27 C 10.203102 11.171027 11.414685 10.762289 9.809441 28 C 10.436159 11.302924 11.375513 10.633685 9.759845 29 C 9.488976 10.292182 10.250907 9.440880 8.607174 30 C 8.163724 9.024853 9.053236 8.259841 7.358775 31 C 11.795117 12.613641 12.624017 11.864159 11.041691 32 H 5.005561 5.248925 5.513555 5.407298 5.112090 33 H 4.298771 5.443533 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298822 8.492480 9.167835 8.784354 7.692202 38 H 9.029282 10.128569 10.602682 10.077392 9.028756 39 H 11.088516 12.080351 12.383962 11.772523 10.809199 40 H 9.900604 10.605994 10.423792 9.553114 8.808432 41 H 7.490977 8.284589 8.200095 7.335859 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644907 7.241356 8.686907 34 H 3.877925 4.602573 6.254225 6.589411 7.958677 35 H 6.017404 7.071569 9.156894 8.892206 9.919480 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766175 4.061771 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121788 43 H 2.774476 3.498905 5.240924 5.406960 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514781 13.762913 13.980270 12.975094 11.647436 33 H 9.542528 10.893597 11.451542 10.755936 9.386307 34 H 8.972983 10.252525 10.626293 9.791795 8.445584 35 H 11.171563 12.191692 12.097090 10.955529 9.814588 36 H 6.257557 7.326546 7.312980 6.216655 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324861 9.473228 9.583813 8.563342 7.278410 43 H 7.728786 8.978040 9.337703 8.526205 7.202055 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012835 5.207629 3.827118 0.000000 35 H 13.300731 6.174463 7.348741 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001215 10.079050 38 H 4.580096 12.516864 9.272428 8.892850 11.458201 39 H 2.671814 14.649749 11.612891 11.070311 13.162561 40 H 2.675402 13.315044 11.383885 10.304210 11.068621 41 H 4.599145 10.896245 8.953759 7.886459 8.948025 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537292 6.331608 4.959601 4.303347 0.000000 41 H 4.105426 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496519 10.406144 8.900092 43 H 3.322580 6.073736 7.688790 9.800078 9.057593 41 42 43 41 H 0.000000 42 H 6.537945 0.000000 43 H 6.687905 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350426832 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000013 -0.000008 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2491. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2035 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2491. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2854 1377. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000384 -0.000000003 -0.000000049 2 9 -0.000000774 -0.000000182 0.000000353 3 9 -0.000000612 0.000000117 -0.000000080 4 8 -0.000000091 0.000000099 -0.000000106 5 1 -0.000000050 0.000000003 0.000000021 6 7 -0.000000563 0.000000439 -0.000000454 7 7 -0.000000731 0.000000395 -0.000000391 8 7 -0.000000418 0.000000362 -0.000000372 9 7 0.000000260 -0.000000077 0.000000058 10 7 0.000001129 -0.000000421 0.000000361 11 6 -0.000000774 0.000000432 -0.000000441 12 6 -0.000000453 0.000000378 -0.000000430 13 6 -0.000000274 0.000000294 -0.000000324 14 6 -0.000000235 0.000000059 -0.000000095 15 6 -0.000000469 0.000000083 0.000000019 16 6 -0.000000521 -0.000000050 0.000000131 17 6 -0.000000733 -0.000000134 0.000000262 18 6 -0.000000900 -0.000000127 0.000000271 19 6 -0.000000802 -0.000000004 0.000000211 20 6 -0.000000603 0.000000042 0.000000066 21 6 -0.000000093 0.000000057 -0.000000028 22 6 0.000000146 -0.000000005 -0.000000047 23 6 0.000000580 -0.000000085 0.000000031 24 6 0.000000487 -0.000000100 0.000000050 25 6 0.000000641 -0.000000180 0.000000122 26 6 0.000000887 -0.000000212 0.000000134 27 6 0.000001023 -0.000000277 0.000000193 28 6 0.000000891 -0.000000302 0.000000243 29 6 0.000000629 -0.000000273 0.000000236 30 6 0.000000510 -0.000000206 0.000000181 31 6 0.000001025 -0.000000373 0.000000299 32 1 -0.000000963 0.000000481 -0.000000457 33 1 -0.000000214 0.000000360 -0.000000431 34 1 -0.000000395 -0.000000037 0.000000111 35 1 -0.000001041 -0.000000174 0.000000391 36 1 -0.000000189 0.000000047 -0.000000036 37 1 0.000000778 -0.000000122 0.000000030 38 1 0.000000994 -0.000000198 0.000000094 39 1 0.000001218 -0.000000309 0.000000201 40 1 0.000000537 -0.000000288 0.000000275 41 1 0.000000309 -0.000000173 0.000000168 42 1 -0.000000399 0.000000319 -0.000000345 43 1 -0.000000133 0.000000348 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001218 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000050 RMS 0.000000009 Search for a local minimum. Step number 219 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 Trust test= 0.00D+00 RLast= 3.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.25422064D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04532 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00001 0.00001 -3.06305 D80 0.07792 0.00000 0.00000 0.00001 0.00001 0.07793 D81 0.09101 0.00000 0.00000 0.00001 0.00001 0.09103 D82 -3.05119 0.00000 0.00000 0.00001 0.00001 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.656699D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184797 5.343186 7.723524 2 9 0 -0.332773 7.422842 1.451163 3 9 0 2.956458 10.172031 4.812076 4 8 0 2.719891 5.928275 5.038333 5 1 0 1.770024 5.751499 5.008541 6 7 0 5.165564 6.084198 1.616189 7 7 0 4.921302 8.146241 2.518979 8 7 0 4.750161 7.190524 3.460049 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100701 9.169686 15.948713 11 6 0 5.167459 7.431750 1.436024 12 6 0 4.895169 5.971175 2.902125 13 6 0 4.418460 7.541080 4.817353 14 6 0 2.919766 7.320820 5.137692 15 6 0 2.017159 8.107177 4.122114 16 6 0 1.204390 7.406619 3.225044 17 6 0 0.443665 8.112379 2.303403 18 6 0 0.410592 9.510701 2.296935 19 6 0 1.250630 10.169613 3.163457 20 6 0 2.056181 9.500037 4.038300 21 6 0 2.568444 7.838158 6.474820 22 6 0 2.205173 7.114602 7.599463 23 6 0 1.744222 5.491290 9.353241 24 6 0 1.633763 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086604 6.428558 12.150752 27 6 0 0.735351 6.902412 13.404886 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734883 9.169364 12.537022 30 6 0 1.085678 8.685213 11.287145 31 6 0 0.194129 8.770668 14.897387 32 1 0 5.361693 7.901448 0.481396 33 1 0 4.795009 5.055296 3.466188 34 1 0 1.195818 6.324226 3.179034 35 1 0 -0.316379 10.018559 1.665163 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577278 4.609406 9.956269 38 1 0 1.227764 5.360880 12.019502 39 1 0 0.600406 6.214922 14.232788 40 1 0 0.596766 10.233723 12.693950 41 1 0 1.225607 9.366188 10.455141 42 1 0 4.677847 8.588586 4.957668 43 1 0 5.001608 6.923047 5.505284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071467 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836198 5.661352 5.639523 4.209120 4.811281 7 N 6.514052 5.410069 3.636308 4.014066 4.675817 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636036 4.766688 4.205559 4.229006 10 N 9.355177 14.604255 11.592049 11.725992 11.613397 11 C 7.265744 5.500260 4.878052 4.607348 5.208520 12 C 5.566541 5.616405 5.005368 3.049108 3.775153 13 C 4.273853 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045322 2.347293 3.638119 2.787519 2.498044 17 C 6.330694 1.343365 4.104842 4.175088 3.827630 18 C 7.068512 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395691 6.633327 4.445370 4.352562 24 C 2.561587 8.533878 6.094022 4.903810 4.849485 25 C 3.994698 9.757138 7.091415 6.362677 6.285009 26 C 4.688753 10.839024 8.447846 7.314671 7.206709 27 C 6.067120 12.012628 9.458335 8.653702 8.537784 28 C 6.771412 12.215871 9.308773 9.142331 9.041470 29 C 6.317567 11.273265 8.100342 8.406858 8.332548 30 C 5.007654 10.017591 6.901954 7.022750 6.963898 31 C 8.196017 13.523875 10.550250 10.566911 10.458877 32 H 8.311786 5.796245 5.449357 5.624785 6.165826 33 H 5.002099 5.996645 5.601130 2.745878 3.466134 34 H 4.753200 2.555207 4.535667 2.436507 2.001206 35 H 8.051008 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159724 7.701147 5.218341 5.081491 38 H 4.401324 10.880108 8.836433 7.161362 7.042742 39 H 6.755793 12.872445 10.486158 9.439936 9.309646 40 H 7.151526 11.626063 8.227751 9.036206 8.973983 41 H 4.956442 9.342203 5.957299 6.587408 6.559559 42 H 4.939421 6.225821 2.343432 3.304142 4.062891 43 H 3.918031 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649213 12.061621 16 C 4.475278 3.854998 3.560115 5.577738 12.911368 17 C 5.184796 4.482952 4.553412 6.620054 13.697033 18 C 5.900347 4.717792 5.056473 6.861018 13.665605 19 C 5.866120 4.240663 4.605394 6.137525 12.895299 20 C 5.215634 3.514259 3.595240 5.044302 12.108642 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990604 6.830283 2.306854 7.773969 24 C 8.884562 8.037238 7.014761 1.343506 6.862568 25 C 10.305960 9.343187 8.376690 2.437962 5.390933 26 C 11.301925 10.508397 9.462058 3.719418 4.831976 27 C 12.620207 11.729121 10.728536 4.859947 3.508643 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182519 10.905691 10.120756 4.213868 3.512525 30 C 10.813794 9.585575 8.770744 2.828773 4.834504 31 C 14.433381 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273052 4.199362 3.669168 5.785433 13.146951 35 H 6.747836 5.627423 6.073650 7.770595 14.310377 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198247 8.888475 7.676603 3.343991 7.714995 38 H 11.147124 10.566949 9.434994 4.079184 5.631210 39 H 13.417762 12.633823 11.585515 5.824472 3.488062 40 H 12.681059 11.251188 10.572448 4.851355 3.494584 41 H 10.218698 8.839067 8.129410 2.461588 5.654825 42 H 4.204201 2.490410 2.050041 4.793421 11.998970 43 H 3.981910 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786003 2.563214 1.569858 0.000000 16 C 4.348235 3.973240 3.589397 2.570623 1.398610 17 C 4.850756 4.975854 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580595 2.571670 3.621120 23 C 8.841169 7.195530 5.650440 4.743410 5.855087 24 C 9.039273 7.619398 5.695112 4.798117 5.768093 25 C 10.400923 9.043797 7.012342 6.164793 7.039774 26 C 11.509351 10.012566 8.131279 7.303398 8.254860 27 C 12.774092 11.334870 9.365837 8.561146 9.447981 28 C 13.040302 11.776568 9.626635 8.842445 9.595782 29 C 12.078874 10.971219 8.707086 7.933531 8.578062 30 C 10.736699 9.601396 7.367136 6.560581 7.248410 31 C 14.413015 13.184205 10.998361 10.236347 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726463 3.814478 2.793124 2.177823 35 H 6.067666 6.713541 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913518 6.563192 5.689704 6.816543 38 H 11.481276 9.846263 8.173418 7.352791 8.398454 39 H 13.641694 12.119750 10.246299 9.451096 10.383330 40 H 12.469290 11.511969 9.159501 8.424866 8.945171 41 H 10.031187 9.057586 6.731269 5.943817 6.505297 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496930 5.669808 6.089222 5.470137 4.288867 23 C 6.443190 7.632940 8.229562 7.774559 6.664531 24 C 6.548691 7.633811 7.999291 7.380099 6.304284 25 C 7.851820 8.847348 9.090761 8.413262 7.412851 26 C 8.979907 10.010939 10.346705 9.736215 8.728456 27 C 10.203107 11.171035 11.414693 10.762295 9.809444 28 C 10.436161 11.302927 11.375517 10.633688 9.759846 29 C 9.488975 10.292181 10.250906 9.440881 8.607175 30 C 8.163722 9.024851 9.053234 8.259840 7.358775 31 C 11.795119 12.613645 12.624021 11.864163 11.041693 32 H 5.005561 5.248924 5.513554 5.407297 5.112089 33 H 4.298770 5.443531 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298824 8.492483 9.167838 8.784356 7.692203 38 H 9.029290 10.128580 10.602693 10.077400 9.028759 39 H 11.088524 12.080362 12.383973 11.772530 10.809202 40 H 9.900601 10.605989 10.423788 9.553112 8.808432 41 H 7.490972 8.284582 8.200089 7.335855 6.471755 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161621 3.791413 2.479557 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644906 7.241355 8.686906 34 H 3.877925 4.602574 6.254227 6.589413 7.958679 35 H 6.017404 7.071571 9.156898 8.892209 9.919484 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940845 38 H 6.219150 4.854649 2.718949 2.747662 2.166344 39 H 8.166648 6.883727 5.063787 4.656661 3.406818 40 H 6.950095 6.186249 5.913346 4.627141 3.406991 41 H 4.470016 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125395 5.930431 7.121786 43 H 2.774476 3.498904 5.240922 5.406958 6.719445 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514777 13.762910 13.980269 12.975096 11.647438 33 H 9.542523 10.893593 11.451541 10.755938 9.386309 34 H 8.972989 10.252530 10.626295 9.791794 8.445582 35 H 11.171573 12.191702 12.097095 10.955529 9.814587 36 H 6.257556 7.326545 7.312980 6.216656 4.919297 37 H 2.892374 4.226071 5.273718 5.306895 4.315682 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324854 9.473223 9.583812 8.563345 7.278413 43 H 7.728778 8.978033 9.337701 8.526208 7.202059 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012837 5.207629 3.827116 0.000000 35 H 13.300736 6.174461 7.348739 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833237 37 H 6.606349 10.720661 7.257669 7.001217 10.079053 38 H 4.580096 12.516858 9.272421 8.892859 11.458215 39 H 2.671814 14.649744 11.612885 11.070318 13.162574 40 H 2.675402 13.315048 11.383889 10.304206 11.068616 41 H 4.599145 10.896250 8.953763 7.886454 8.948017 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711543 5.130924 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615603 2.223466 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537294 6.331606 4.959601 4.303347 0.000000 41 H 4.105429 4.795782 4.299968 4.959029 2.482000 42 H 2.687250 7.101649 8.496509 10.406136 8.900099 43 H 3.322580 6.073733 7.688777 9.800068 9.057600 41 42 43 41 H 0.000000 42 H 6.537954 0.000000 43 H 6.687915 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350359792 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000012 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2136. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 2629 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2136. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1957 1840. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000021 -0.000000040 2 9 -0.000000769 -0.000000178 0.000000363 3 9 -0.000000579 0.000000137 -0.000000056 4 8 -0.000000077 0.000000095 -0.000000116 5 1 -0.000000084 -0.000000020 0.000000025 6 7 -0.000000627 0.000000433 -0.000000470 7 7 -0.000000667 0.000000388 -0.000000387 8 7 -0.000000488 0.000000348 -0.000000390 9 7 0.000000246 -0.000000055 0.000000029 10 7 0.000001131 -0.000000423 0.000000354 11 6 -0.000000775 0.000000447 -0.000000435 12 6 -0.000000347 0.000000385 -0.000000421 13 6 -0.000000319 0.000000292 -0.000000330 14 6 -0.000000218 0.000000171 -0.000000132 15 6 -0.000000455 -0.000000008 0.000000041 16 6 -0.000000505 -0.000000031 0.000000140 17 6 -0.000000718 -0.000000085 0.000000256 18 6 -0.000000870 -0.000000099 0.000000306 19 6 -0.000000860 -0.000000060 0.000000152 20 6 -0.000000654 0.000000041 0.000000038 21 6 -0.000000089 0.000000051 -0.000000078 22 6 0.000000160 -0.000000011 0.000000015 23 6 0.000000598 -0.000000099 0.000000013 24 6 0.000000500 -0.000000123 0.000000075 25 6 0.000000628 -0.000000176 0.000000127 26 6 0.000000891 -0.000000224 0.000000135 27 6 0.000001012 -0.000000284 0.000000195 28 6 0.000000891 -0.000000307 0.000000249 29 6 0.000000643 -0.000000258 0.000000237 30 6 0.000000510 -0.000000199 0.000000172 31 6 0.000001021 -0.000000368 0.000000312 32 1 -0.000000968 0.000000477 -0.000000457 33 1 -0.000000213 0.000000360 -0.000000424 34 1 -0.000000400 -0.000000042 0.000000121 35 1 -0.000001025 -0.000000189 0.000000415 36 1 -0.000000197 0.000000057 -0.000000035 37 1 0.000000774 -0.000000122 0.000000030 38 1 0.000000987 -0.000000202 0.000000094 39 1 0.000001212 -0.000000314 0.000000200 40 1 0.000000541 -0.000000280 0.000000276 41 1 0.000000316 -0.000000169 0.000000169 42 1 -0.000000391 0.000000319 -0.000000346 43 1 -0.000000124 0.000000343 -0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001212 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000008 Search for a local minimum. Step number 220 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 Trust test= 0.00D+00 RLast= 2.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.03151725D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 -0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10805 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04532 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00001 -0.00001 -3.06307 D80 0.07793 -0.00000 0.00000 -0.00001 -0.00001 0.07792 D81 0.09103 -0.00000 0.00000 -0.00001 -0.00001 0.09101 D82 -3.05117 -0.00000 0.00000 -0.00001 -0.00001 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.436922D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184801 5.343186 7.723525 2 9 0 -0.332775 7.422836 1.451167 3 9 0 2.956454 10.172031 4.812075 4 8 0 2.719895 5.928275 5.038333 5 1 0 1.770029 5.751498 5.008542 6 7 0 5.165565 6.084201 1.616188 7 7 0 4.921301 8.146244 2.518977 8 7 0 4.750162 7.190527 3.460048 9 7 0 1.883257 7.714276 8.752760 10 7 0 -0.100703 9.169687 15.948712 11 6 0 5.167457 7.431753 1.436022 12 6 0 4.895173 5.971178 2.902124 13 6 0 4.418461 7.541083 4.817352 14 6 0 2.919768 7.320821 5.137692 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406616 3.225046 17 6 0 0.443662 8.112375 2.303406 18 6 0 0.410587 9.510697 2.296937 19 6 0 1.250624 10.169610 3.163458 20 6 0 2.056178 9.500036 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744225 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086590 6.428557 12.150748 27 6 0 0.735336 6.902411 13.404882 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734897 9.169365 12.537025 30 6 0 1.085691 8.685214 11.287148 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361690 7.901451 0.481394 33 1 0 4.795015 5.055299 3.466189 34 1 0 1.195820 6.324223 3.179036 35 1 0 -0.316386 10.018553 1.665167 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577282 4.609405 9.956270 38 1 0 1.227738 5.360877 12.019496 39 1 0 0.600380 6.214921 14.232782 40 1 0 0.596791 10.233725 12.693955 41 1 0 1.225631 9.366190 10.455146 42 1 0 4.677846 8.588590 4.957666 43 1 0 5.001611 6.923051 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661353 5.639523 4.209120 4.811281 7 N 6.514053 5.410069 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636034 4.766688 4.205559 4.229006 10 N 9.355177 14.604252 11.592049 11.725992 11.613397 11 C 7.265744 5.500260 4.878052 4.607347 5.208519 12 C 5.566542 5.616407 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542895 3.622771 2.371065 2.465948 2.529040 16 C 5.045321 2.347293 3.638119 2.787519 2.498044 17 C 6.330692 1.343365 4.104842 4.175088 3.827630 18 C 7.068510 2.372146 3.639330 5.067731 4.830369 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556692 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395688 6.633327 4.445370 4.352561 24 C 2.561587 8.533875 6.094022 4.903810 4.849484 25 C 3.994698 9.757135 7.091415 6.362677 6.285009 26 C 4.688753 10.839015 8.447847 7.314671 7.206706 27 C 6.067121 12.012619 9.458336 8.653702 8.537782 28 C 6.771413 12.215867 9.308773 9.142331 9.041470 29 C 6.317567 11.273267 8.100340 8.406858 8.332549 30 C 5.007655 10.017593 6.901952 7.022750 6.963900 31 C 8.196018 13.523871 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165825 33 H 5.002100 5.996647 5.601130 2.745878 3.466134 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051006 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159721 7.701147 5.218341 5.081490 38 H 4.401324 10.880095 8.836435 7.161362 7.042737 39 H 6.755793 12.872433 10.486159 9.439936 9.309643 40 H 7.151526 11.626069 8.227749 9.036206 8.973986 41 H 4.956442 9.342211 5.957296 6.587408 6.559563 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918033 6.718729 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374482 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684516 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061620 16 C 4.475279 3.854998 3.560116 5.577736 12.911365 17 C 5.184797 4.482953 4.553412 6.620052 13.697030 18 C 5.900348 4.717793 5.056474 6.861016 13.665601 19 C 5.866121 4.240664 4.605395 6.137523 12.895296 20 C 5.215634 3.514260 3.595240 5.044301 12.108641 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990604 6.830284 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343188 8.376691 2.437962 5.390933 26 C 11.301928 10.508400 9.462062 3.719418 4.831976 27 C 12.620210 11.729124 10.728539 4.859947 3.508643 28 C 13.029854 11.914606 11.030861 5.061413 2.592649 29 C 12.182518 10.905689 10.120754 4.213867 3.512525 30 C 10.813792 9.585573 8.770742 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785432 13.146949 35 H 6.747838 5.627424 6.073651 7.770593 14.310373 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147129 10.566955 9.435001 4.079185 5.631210 39 H 13.417766 12.633827 11.585521 5.824472 3.488062 40 H 12.681056 11.251184 10.572444 4.851354 3.494584 41 H 10.218694 8.839062 8.129405 2.461587 5.654825 42 H 4.204201 2.490411 2.050041 4.793422 11.998971 43 H 3.981910 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589397 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195531 5.650441 4.743410 5.855086 24 C 9.039274 7.619399 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509354 10.012569 8.131284 7.303398 8.254857 27 C 12.774095 11.334873 9.365841 8.561147 9.447978 28 C 13.040303 11.776569 9.626636 8.842445 9.595781 29 C 12.078872 10.971218 8.707084 7.933530 8.578062 30 C 10.736697 9.601394 7.367133 6.560580 7.248411 31 C 14.413015 13.184205 10.998362 10.236347 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476452 3.726464 3.814478 2.793124 2.177823 35 H 6.067667 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689704 6.816542 38 H 11.481282 9.846269 8.173426 7.352793 8.398450 39 H 13.641699 12.119755 10.246306 9.451097 10.383327 40 H 12.469286 11.511965 9.159496 8.424864 8.945172 41 H 10.031183 9.057581 6.731263 5.943816 6.505299 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993474 22 C 4.496929 5.669807 6.089220 5.470136 4.288867 23 C 6.443188 7.632937 8.229559 7.774557 6.664530 24 C 6.548690 7.633809 7.999289 7.380097 6.304283 25 C 7.851818 8.847345 9.090758 8.413259 7.412850 26 C 8.979902 10.010932 10.346698 9.736210 8.728453 27 C 10.203102 11.171028 11.414686 10.762290 9.809441 28 C 10.436159 11.302924 11.375514 10.633685 9.759845 29 C 9.488976 10.292182 10.250907 9.440881 8.607174 30 C 8.163724 9.024853 9.053236 8.259841 7.358775 31 C 11.795117 12.613642 12.624017 11.864160 11.041691 32 H 5.005561 5.248925 5.513555 5.407298 5.112090 33 H 4.298771 5.443532 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861631 3.898282 2.685515 37 H 7.298822 8.492480 9.167836 8.784354 7.692202 38 H 9.029282 10.128570 10.602683 10.077393 9.028756 39 H 11.088517 12.080352 12.383963 11.772524 10.809199 40 H 9.900604 10.605993 10.423791 9.553114 8.808432 41 H 7.490976 8.284588 8.200095 7.335859 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644907 7.241356 8.686907 34 H 3.877925 4.602573 6.254225 6.589411 7.958677 35 H 6.017404 7.071569 9.156895 8.892206 9.919480 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766175 4.061771 2.666666 2.147617 42 H 2.704528 3.907152 6.125396 5.930433 7.121788 43 H 2.774476 3.498905 5.240924 5.406960 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514780 13.762913 13.980270 12.975094 11.647436 33 H 9.542527 10.893596 11.451542 10.755937 9.386307 34 H 8.972984 10.252525 10.626293 9.791795 8.445584 35 H 11.171564 12.191693 12.097091 10.955529 9.814588 36 H 6.257557 7.326546 7.312980 6.216655 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324860 9.473228 9.583813 8.563343 7.278410 43 H 7.728785 8.978039 9.337702 8.526205 7.202055 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012835 5.207629 3.827118 0.000000 35 H 13.300732 6.174463 7.348741 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001215 10.079050 38 H 4.580096 12.516864 9.272427 8.892850 11.458202 39 H 2.671814 14.649748 11.612890 11.070311 13.162562 40 H 2.675402 13.315045 11.383886 10.304209 11.068621 41 H 4.599145 10.896246 8.953759 7.886459 8.948024 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223464 0.000000 39 H 8.329294 4.671250 2.453895 0.000000 40 H 6.537292 6.331608 4.959601 4.303347 0.000000 41 H 4.105426 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496518 10.406143 8.900093 43 H 3.322580 6.073735 7.688789 9.800077 9.057594 41 42 43 41 H 0.000000 42 H 6.537946 0.000000 43 H 6.687906 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350418167 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000011 -0.000006 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2858 1380. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 3.85D-15 for 945 573. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000414 -0.000000056 -0.000000162 2 9 -0.000000726 -0.000000123 0.000000420 3 9 -0.000000575 0.000000129 -0.000000069 4 8 -0.000000007 0.000000132 -0.000000116 5 1 -0.000000139 -0.000000026 0.000000032 6 7 -0.000000573 0.000000454 -0.000000461 7 7 -0.000000731 0.000000388 -0.000000406 8 7 -0.000000417 0.000000381 -0.000000381 9 7 0.000000242 0.000000140 0.000000099 10 7 0.000001123 -0.000000413 0.000000382 11 6 -0.000000770 0.000000438 -0.000000430 12 6 -0.000000438 0.000000379 -0.000000444 13 6 -0.000000332 0.000000278 -0.000000363 14 6 -0.000000159 0.000000117 -0.000000270 15 6 -0.000000545 0.000000132 -0.000000046 16 6 -0.000000545 -0.000000048 0.000000117 17 6 -0.000000675 0.000000081 0.000000271 18 6 -0.000000713 0.000000200 0.000000498 19 6 -0.000000934 -0.000000897 0.000000061 20 6 -0.000000805 0.000000341 -0.000000096 21 6 -0.000000025 0.000000092 -0.000000200 22 6 0.000000109 -0.000000132 0.000000031 23 6 0.000000558 -0.000000131 0.000000127 24 6 0.000000476 -0.000000212 0.000000133 25 6 0.000000635 -0.000000167 0.000000131 26 6 0.000000888 -0.000000225 0.000000139 27 6 0.000001034 -0.000000355 0.000000187 28 6 0.000000895 -0.000000314 0.000000232 29 6 0.000000634 -0.000000212 0.000000188 30 6 0.000000517 -0.000000204 0.000000151 31 6 0.000000994 -0.000000329 0.000000409 32 1 -0.000000964 0.000000472 -0.000000442 33 1 -0.000000216 0.000000341 -0.000000418 34 1 -0.000000392 -0.000000039 0.000000119 35 1 -0.000000959 -0.000000268 0.000000471 36 1 -0.000000196 0.000000146 -0.000000007 37 1 0.000000763 -0.000000188 0.000000071 38 1 0.000001010 -0.000000231 0.000000091 39 1 0.000001223 -0.000000324 0.000000237 40 1 0.000000519 -0.000000250 0.000000286 41 1 0.000000303 -0.000000151 0.000000136 42 1 -0.000000397 0.000000336 -0.000000329 43 1 -0.000000107 0.000000316 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001223 RMS 0.000000443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000597 RMS 0.000000072 Search for a local minimum. Step number 221 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 Trust test= 0.00D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.54987908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 -0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15321 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10775 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10561 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00004 0.00004 -3.06302 D80 0.07792 0.00000 0.00000 0.00004 0.00004 0.07796 D81 0.09101 0.00000 0.00000 0.00005 0.00005 0.09106 D82 -3.05119 0.00000 0.00000 0.00004 0.00004 -3.05114 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.835291D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184789 5.343185 7.723523 2 9 0 -0.332771 7.422860 1.451159 3 9 0 2.956468 10.172031 4.812077 4 8 0 2.719882 5.928275 5.038330 5 1 0 1.770015 5.751503 5.008541 6 7 0 5.165561 6.084190 1.616190 7 7 0 4.921305 8.146233 2.518980 8 7 0 4.750160 7.190516 3.460051 9 7 0 1.883255 7.714275 8.752760 10 7 0 -0.100701 9.169685 15.948714 11 6 0 5.167461 7.431742 1.436026 12 6 0 4.895165 5.971167 2.902126 13 6 0 4.418458 7.541072 4.817354 14 6 0 2.919764 7.320820 5.137692 15 6 0 2.017161 8.107181 4.122113 16 6 0 1.204389 7.406628 3.225042 17 6 0 0.443669 8.112393 2.303400 18 6 0 0.410602 9.510714 2.296933 19 6 0 1.250642 10.169620 3.163456 20 6 0 2.056190 9.500041 4.038300 21 6 0 2.568442 7.838158 6.474820 22 6 0 2.205169 7.114601 7.599463 23 6 0 1.744216 5.491289 9.353240 24 6 0 1.633761 6.831452 9.734283 25 6 0 1.264324 7.310650 11.076050 26 6 0 1.086639 6.428560 12.150761 27 6 0 0.735387 6.902414 13.404895 28 6 0 0.556610 8.278246 13.604549 29 6 0 0.734848 9.169360 12.537015 30 6 0 1.085643 8.685209 11.287137 31 6 0 0.194129 8.770668 14.897388 32 1 0 5.361698 7.901440 0.481398 33 1 0 4.795001 5.055288 3.466189 34 1 0 1.195813 6.324235 3.179030 35 1 0 -0.316366 10.018576 1.665161 36 1 0 2.580952 8.914991 6.606244 37 1 0 1.577268 4.609405 9.956268 38 1 0 1.227830 5.360885 12.019518 39 1 0 0.600470 6.214928 14.232805 40 1 0 0.596704 10.233716 12.693936 41 1 0 1.225546 9.366182 10.455127 42 1 0 4.677850 8.588577 4.957670 43 1 0 5.001603 6.923036 5.505286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071471 0.000000 3 F 5.691200 5.447275 0.000000 4 O 2.799806 4.941687 4.256362 0.000000 5 H 2.776669 4.457590 4.581193 0.966635 0.000000 6 N 6.836197 5.661354 5.639523 4.209120 4.811284 7 N 6.514051 5.410067 3.636307 4.014065 4.675818 8 N 5.307631 5.470449 3.732925 2.864654 3.653744 9 N 2.602368 7.636038 4.766690 4.205560 4.229005 10 N 9.355177 14.604259 11.592052 11.725993 11.613395 11 C 7.265743 5.500260 4.878052 4.607347 5.208522 12 C 5.566540 5.616407 5.005369 3.049109 3.775155 13 C 4.273851 5.824038 3.009881 2.352681 3.202087 14 C 3.337327 4.917308 2.869978 1.410321 1.949707 15 C 4.542898 3.622771 2.371066 2.465948 2.529042 16 C 5.045326 2.347293 3.638119 2.787519 2.498047 17 C 6.330698 1.343365 4.104842 4.175087 3.827633 18 C 7.068516 2.372146 3.639330 5.067731 4.830371 19 C 6.705320 3.603311 2.372298 4.864445 4.815998 20 C 5.556695 4.088413 1.364112 3.768031 3.882628 21 C 2.816263 5.816071 2.891754 2.394595 2.672375 22 C 1.775872 6.658664 4.204978 2.869094 2.959776 23 C 1.694703 8.395697 6.633330 4.445372 4.352562 24 C 2.561587 8.533883 6.094024 4.903811 4.849484 25 C 3.994698 9.757143 7.091418 6.362678 6.285008 26 C 4.688754 10.839043 8.447847 7.314673 7.206713 27 C 6.067121 12.012645 9.458336 8.653703 8.537788 28 C 6.771413 12.215874 9.308776 9.142332 9.041468 29 C 6.317567 11.273255 8.100346 8.406858 8.332541 30 C 5.007654 10.017579 6.901959 7.022750 6.963891 31 C 8.196018 13.523878 10.550253 10.566913 10.458875 32 H 8.311786 5.796244 5.449357 5.624784 6.165828 33 H 5.002098 5.996648 5.601131 2.745879 3.466137 34 H 4.753204 2.555208 4.535667 2.436507 2.001209 35 H 8.051013 2.604575 4.542914 6.109634 5.808535 36 H 3.763384 6.106647 2.222655 3.376111 3.635647 37 H 2.427482 9.159731 7.701150 5.218343 5.081491 38 H 4.401325 10.880139 8.836431 7.161364 7.042752 39 H 6.755794 12.872471 10.486158 9.439939 9.309653 40 H 7.151525 11.626043 8.227758 9.036205 8.973973 41 H 4.956441 9.342178 5.957306 6.587407 6.559546 42 H 4.939419 6.225821 2.343433 3.304141 4.062891 43 H 3.918028 6.718728 3.901164 2.532557 3.473097 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374483 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781254 11.376279 15 C 4.503839 3.317471 2.957682 4.649215 12.061623 16 C 4.475280 3.854997 3.560115 5.577740 12.911370 17 C 5.184798 4.482951 4.553412 6.620057 13.697036 18 C 5.900349 4.717792 5.056473 6.861021 13.665609 19 C 5.866120 4.240662 4.605394 6.137527 12.895302 20 C 5.215635 3.514259 3.595240 5.044304 12.108645 21 C 5.781670 4.612975 3.777322 2.381983 9.932370 22 C 6.754644 5.852603 4.859781 1.339154 8.902270 23 C 8.480511 7.990603 6.830282 2.306854 7.773969 24 C 8.884562 8.037237 7.014760 1.343506 6.862569 25 C 10.305959 9.343187 8.376689 2.437962 5.390934 26 C 11.301919 10.508390 9.462051 3.719417 4.831976 27 C 12.620202 11.729115 10.728529 4.859946 3.508643 28 C 13.029853 11.914606 11.030860 5.061413 2.592649 29 C 12.182524 10.905697 10.120762 4.213869 3.512526 30 C 10.813799 9.585582 8.770751 2.828774 4.834504 31 C 14.433381 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273054 4.199361 3.669168 5.785435 13.146953 35 H 6.747838 5.627422 6.073651 7.770598 14.310381 36 H 6.292398 4.772208 4.192590 2.556567 9.723059 37 H 9.198246 8.888475 7.676602 3.343991 7.714995 38 H 11.147113 10.566936 9.434979 4.079182 5.631211 39 H 13.417753 12.633813 11.585505 5.824471 3.488062 40 H 12.681067 11.251199 10.572459 4.851356 3.494584 41 H 10.218708 8.839080 8.129423 2.461590 5.654825 42 H 4.204201 2.490411 2.050041 4.793420 11.998970 43 H 3.981910 3.228108 2.077921 4.571241 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563215 1.569859 0.000000 16 C 4.348234 3.973241 3.589397 2.570623 1.398610 17 C 4.850756 4.975855 4.737649 3.845886 2.404916 18 C 5.262223 5.745081 5.127857 4.377378 2.807529 19 C 5.081482 5.565775 4.436181 3.846978 2.400048 20 C 4.552988 4.669435 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431361 22 C 6.845707 5.532494 3.580594 2.571670 3.621122 23 C 8.841168 7.195529 5.650438 4.743411 5.855090 24 C 9.039273 7.619397 5.695111 4.798118 5.768096 25 C 10.400923 9.043796 7.012341 6.164794 7.039777 26 C 11.509345 10.012558 8.131270 7.303397 8.254867 27 C 12.774087 11.334864 9.365830 8.561146 9.447987 28 C 13.040302 11.776568 9.626635 8.842446 9.595784 29 C 12.078879 10.971224 8.707093 7.933533 8.578060 30 C 10.736704 9.601401 7.367144 6.560582 7.248408 31 C 14.413016 13.184205 10.998361 10.236348 10.948525 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382761 4.178598 34 H 4.476452 3.726464 3.814477 2.793124 2.177823 35 H 6.067666 6.713543 6.204265 5.459752 3.890423 36 H 5.968351 5.267084 2.909332 2.193815 2.672325 37 H 9.666933 7.913518 6.563191 5.689705 6.816547 38 H 11.481265 9.846250 8.173402 7.352790 8.398463 39 H 13.641686 12.119740 10.246288 9.451095 10.383339 40 H 12.469299 11.511978 9.159513 8.424868 8.945166 41 H 10.031198 9.057596 6.731285 5.943820 6.505290 42 H 3.738980 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764065 2.371305 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364769 0.000000 21 C 3.550763 4.689415 4.990838 4.258808 2.993474 22 C 4.496932 5.669810 6.089224 5.470139 4.288869 23 C 6.443195 7.632945 8.229568 7.774563 6.664534 24 C 6.548695 7.633816 7.999296 7.380102 6.304287 25 C 7.851823 8.847353 9.090766 8.413266 7.412854 26 C 8.979919 10.010955 10.346721 9.736225 8.728462 27 C 10.203118 11.171049 11.414707 10.762304 9.809449 28 C 10.436164 11.302930 11.375521 10.633692 9.759849 29 C 9.488969 10.292173 10.250899 9.440877 8.607174 30 C 8.163716 9.024843 9.053227 8.259836 7.358774 31 C 11.795122 12.613648 12.624024 11.864166 11.041696 32 H 5.005560 5.248924 5.513554 5.407296 5.112090 33 H 4.298772 5.443533 6.359319 6.229809 5.252069 34 H 1.083405 2.128369 3.398279 3.845808 3.400638 35 H 3.401205 2.149078 1.088826 2.173296 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685516 37 H 7.298829 8.492489 9.167844 8.784360 7.692206 38 H 9.029309 10.128605 10.602717 10.077414 9.028767 39 H 11.088540 12.080383 12.383993 11.772544 10.809210 40 H 9.900589 10.605973 10.423773 9.553104 8.808428 41 H 7.490956 8.284562 8.200070 7.335844 6.471750 42 H 4.057578 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485816 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804267 2.433795 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736674 3.022748 2.510185 1.401663 27 C 7.229222 5.992356 4.407371 3.779617 2.422798 28 C 7.421199 6.335052 5.220265 4.269945 2.798288 29 C 6.471814 5.546467 4.968244 3.758878 2.422719 30 C 5.106328 4.161621 3.791412 2.479558 1.402105 31 C 8.800374 7.748971 6.625305 5.700066 4.228427 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664095 5.294521 6.644905 7.241353 8.686905 34 H 3.877925 4.602575 6.254232 6.589416 7.958682 35 H 6.017405 7.071573 9.156904 8.892214 9.919489 36 H 1.084896 2.090239 4.468541 3.875943 4.928142 37 H 4.850542 3.496398 1.081311 2.233823 2.940845 38 H 6.219148 4.854647 2.718951 2.747662 2.166344 39 H 8.166647 6.883727 5.063789 4.656661 3.406818 40 H 6.950098 6.186250 5.913345 4.627141 3.406991 41 H 4.470019 3.766177 4.061769 2.666666 2.147617 42 H 2.704528 3.907150 6.125393 5.930429 7.121785 43 H 2.774475 3.498902 5.240918 5.406955 6.719442 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427398 1.401957 0.000000 30 C 2.416260 2.790329 2.411617 1.385515 0.000000 31 C 3.718333 2.451706 1.430141 2.454118 3.719679 32 H 12.514772 13.762906 13.980270 12.975101 11.647443 33 H 9.542516 10.893586 11.451540 10.755943 9.386314 34 H 8.973001 10.252541 10.626297 9.791787 8.445575 35 H 11.171591 12.191718 12.097100 10.955520 9.814577 36 H 6.257554 7.326543 7.312981 6.216659 4.919300 37 H 2.892376 4.226072 5.273717 5.306893 4.315679 38 H 1.084938 2.130277 3.387308 3.874960 3.407012 39 H 2.148699 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398521 2.147971 1.084222 42 H 8.324843 9.473213 9.583812 8.563354 7.278423 43 H 7.728763 8.978020 9.337699 8.526217 7.202069 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012839 5.207628 3.827119 0.000000 35 H 13.300741 6.174461 7.348741 4.269267 0.000000 36 H 8.629068 6.802468 5.446032 4.514025 5.833236 37 H 6.606348 10.720661 7.257668 7.001222 10.079059 38 H 4.580097 12.516848 9.272407 8.892878 11.458243 39 H 2.671814 14.649737 11.612875 11.070334 13.162598 40 H 2.675403 13.315057 11.383898 10.304193 11.068597 41 H 4.599146 10.896260 8.953774 7.886438 8.947994 42 H 10.905728 4.580045 3.836975 4.518339 6.150423 43 H 10.711542 5.130925 2.772919 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546902 0.000000 38 H 6.615599 2.223472 0.000000 39 H 8.329291 4.671252 2.453896 0.000000 40 H 6.537298 6.331604 4.959601 4.303347 0.000000 41 H 4.105435 4.795778 4.299968 4.959029 2.482000 42 H 2.687252 7.101648 8.496489 10.406121 8.900115 43 H 3.322581 6.073730 7.688751 9.800050 9.057617 41 42 43 41 H 0.000000 42 H 6.537974 0.000000 43 H 6.687936 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2348183986 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000038 0.000022 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3453. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1780 1327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 897 532. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000051 0.000000031 2 9 -0.000000824 -0.000000251 0.000000284 3 9 -0.000000595 0.000000115 -0.000000036 4 8 -0.000000222 0.000000056 -0.000000109 5 1 0.000000057 0.000000019 0.000000019 6 7 -0.000000647 0.000000415 -0.000000490 7 7 -0.000000630 0.000000404 -0.000000343 8 7 -0.000000535 0.000000333 -0.000000430 9 7 0.000000260 -0.000000242 -0.000000001 10 7 0.000001134 -0.000000428 0.000000346 11 6 -0.000000781 0.000000425 -0.000000436 12 6 -0.000000310 0.000000388 -0.000000383 13 6 -0.000000270 0.000000315 -0.000000269 14 6 -0.000000300 0.000000070 -0.000000039 15 6 -0.000000357 -0.000000043 0.000000147 16 6 -0.000000480 -0.000000064 0.000000133 17 6 -0.000000780 -0.000000387 0.000000249 18 6 -0.000001051 -0.000000281 0.000000063 19 6 -0.000000632 0.000000669 0.000000410 20 6 -0.000000522 -0.000000140 0.000000122 21 6 -0.000000166 0.000000051 0.000000145 22 6 0.000000221 0.000000078 -0.000000080 23 6 0.000000623 -0.000000027 -0.000000046 24 6 0.000000502 -0.000000041 -0.000000003 25 6 0.000000629 -0.000000181 0.000000128 26 6 0.000000903 -0.000000204 0.000000109 27 6 0.000000993 -0.000000192 0.000000213 28 6 0.000000896 -0.000000307 0.000000229 29 6 0.000000641 -0.000000314 0.000000293 30 6 0.000000497 -0.000000212 0.000000212 31 6 0.000001057 -0.000000420 0.000000178 32 1 -0.000000973 0.000000486 -0.000000467 33 1 -0.000000210 0.000000394 -0.000000439 34 1 -0.000000411 -0.000000034 0.000000128 35 1 -0.000001147 -0.000000102 0.000000315 36 1 -0.000000197 -0.000000035 -0.000000063 37 1 0.000000792 -0.000000058 -0.000000016 38 1 0.000000969 -0.000000169 0.000000096 39 1 0.000001207 -0.000000298 0.000000162 40 1 0.000000560 -0.000000328 0.000000264 41 1 0.000000322 -0.000000195 0.000000209 42 1 -0.000000397 0.000000301 -0.000000365 43 1 -0.000000153 0.000000384 -0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001207 RMS 0.000000441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000628 RMS 0.000000074 Search for a local minimum. Step number 222 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 2.73D-12 DEPred=-7.84D-12 R=-3.48D-01 Trust test=-3.48D-01 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.60250140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15321 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10775 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 -0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40450 0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 -0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 -0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10805 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10561 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 -0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 -0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06302 -0.00000 0.00000 -0.00004 -0.00004 -3.06307 D80 0.07796 -0.00000 0.00000 -0.00004 -0.00004 0.07792 D81 0.09106 -0.00000 0.00000 -0.00005 -0.00005 0.09101 D82 -3.05114 -0.00000 0.00000 -0.00005 -0.00005 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-8.239613D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184802 5.343187 7.723525 2 9 0 -0.332776 7.422835 1.451168 3 9 0 2.956455 10.172031 4.812074 4 8 0 2.719896 5.928275 5.038333 5 1 0 1.770029 5.751498 5.008543 6 7 0 5.165565 6.084201 1.616188 7 7 0 4.921301 8.146244 2.518976 8 7 0 4.750162 7.190527 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100703 9.169686 15.948712 11 6 0 5.167457 7.431753 1.436022 12 6 0 4.895173 5.971178 2.902124 13 6 0 4.418461 7.541083 4.817351 14 6 0 2.919769 7.320821 5.137692 15 6 0 2.017159 8.107175 4.122115 16 6 0 1.204389 7.406616 3.225047 17 6 0 0.443662 8.112374 2.303406 18 6 0 0.410586 9.510696 2.296937 19 6 0 1.250624 10.169610 3.163458 20 6 0 2.056178 9.500036 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114603 7.599464 23 6 0 1.744225 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086588 6.428557 12.150748 27 6 0 0.735335 6.902411 13.404881 28 6 0 0.556608 8.278248 13.604548 29 6 0 0.734898 9.169365 12.537025 30 6 0 1.085693 8.685215 11.287148 31 6 0 0.194127 8.770669 14.897386 32 1 0 5.361689 7.901451 0.481394 33 1 0 4.795015 5.055300 3.466189 34 1 0 1.195819 6.324222 3.179037 35 1 0 -0.316387 10.018552 1.665167 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577283 4.609406 9.956269 38 1 0 1.227735 5.360877 12.019495 39 1 0 0.600376 6.214920 14.232781 40 1 0 0.596793 10.233726 12.693956 41 1 0 1.225634 9.366190 10.455147 42 1 0 4.677846 8.588590 4.957665 43 1 0 5.001611 6.923052 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799804 4.941687 4.256362 0.000000 5 H 2.776667 4.457586 4.581192 0.966635 0.000000 6 N 6.836198 5.661353 5.639522 4.209120 4.811281 7 N 6.514052 5.410070 3.636308 4.014066 4.675817 8 N 5.307633 5.470450 3.732924 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229005 10 N 9.355177 14.604251 11.592049 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208520 12 C 5.566542 5.616407 5.005367 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337325 4.917308 2.869977 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787518 2.498044 17 C 6.330691 1.343365 4.104842 4.175087 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830369 19 C 6.705315 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395687 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094022 4.903810 4.849484 25 C 3.994698 9.757134 7.091415 6.362677 6.285008 26 C 4.688753 10.839013 8.447847 7.314671 7.206705 27 C 6.067120 12.012617 9.458336 8.653701 8.537781 28 C 6.771413 12.215866 9.308773 9.142330 9.041469 29 C 6.317567 11.273267 8.100341 8.406858 8.332549 30 C 5.007655 10.017593 6.901953 7.022750 6.963900 31 C 8.196017 13.523870 10.550250 10.566911 10.458876 32 H 8.311786 5.796246 5.449356 5.624784 6.165825 33 H 5.002100 5.996647 5.601130 2.745878 3.466134 34 H 4.753197 2.555208 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159720 7.701146 5.218340 5.081489 38 H 4.401324 10.880092 8.836435 7.161361 7.042735 39 H 6.755793 12.872430 10.486159 9.439936 9.309641 40 H 7.151526 11.626070 8.227750 9.036206 8.973986 41 H 4.956443 9.342212 5.957297 6.587408 6.559563 42 H 4.939422 6.225821 2.343431 3.304142 4.062891 43 H 3.918033 6.718729 3.901162 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948119 6.042041 0.000000 10 N 15.578031 14.374483 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684516 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577736 12.911365 17 C 5.184797 4.482953 4.553412 6.620052 13.697029 18 C 5.900348 4.717794 5.056474 6.861016 13.665601 19 C 5.866120 4.240664 4.605395 6.137523 12.895296 20 C 5.215634 3.514260 3.595240 5.044301 12.108641 21 C 5.781669 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990604 6.830284 2.306854 7.773969 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343189 8.376691 2.437962 5.390933 26 C 11.301928 10.508401 9.462063 3.719418 4.831976 27 C 12.620210 11.729124 10.728540 4.859947 3.508643 28 C 13.029854 11.914607 11.030861 5.061413 2.592649 29 C 12.182518 10.905689 10.120754 4.213867 3.512525 30 C 10.813792 9.585573 8.770742 2.828772 4.834504 31 C 14.433382 13.265033 12.412372 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595174 14.025321 34 H 4.273054 4.199364 3.669169 5.785431 13.146948 35 H 6.747838 5.627425 6.073652 7.770592 14.310372 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147129 10.566955 9.435001 4.079185 5.631210 39 H 13.417766 12.633828 11.585521 5.824472 3.488062 40 H 12.681056 11.251184 10.572444 4.851354 3.494584 41 H 10.218694 8.839062 8.129404 2.461587 5.654824 42 H 4.204201 2.490410 2.050041 4.793422 11.998971 43 H 3.981911 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589398 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436181 3.846978 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621119 23 C 8.841169 7.195531 5.650441 4.743410 5.855085 24 C 9.039274 7.619399 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509354 10.012569 8.131285 7.303398 8.254857 27 C 12.774095 11.334873 9.365842 8.561147 9.447978 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971217 8.707084 7.933530 8.578063 30 C 10.736697 9.601394 7.367133 6.560580 7.248411 31 C 14.413016 13.184205 10.998362 10.236346 10.948522 32 H 1.081507 3.131058 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476453 3.726465 3.814478 2.793124 2.177823 35 H 6.067667 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689703 6.816542 38 H 11.481282 9.846269 8.173427 7.352793 8.398449 39 H 13.641699 12.119755 10.246306 9.451097 10.383326 40 H 12.469286 11.511965 9.159496 8.424865 8.945172 41 H 10.031183 9.057581 6.731263 5.943816 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401944 2.745118 2.395920 1.364769 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993473 22 C 4.496929 5.669806 6.089220 5.470136 4.288867 23 C 6.443187 7.632936 8.229559 7.774557 6.664529 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851817 8.847345 9.090757 8.413259 7.412850 26 C 8.979900 10.010930 10.346697 9.736209 8.728453 27 C 10.203101 11.171027 11.414685 10.762289 9.809441 28 C 10.436158 11.302923 11.375513 10.633685 9.759845 29 C 9.488976 10.292182 10.250907 9.440881 8.607175 30 C 8.163724 9.024853 9.053236 8.259841 7.358775 31 C 11.795116 12.613641 12.624017 11.864160 11.041692 32 H 5.005561 5.248925 5.513555 5.407298 5.112090 33 H 4.298771 5.443532 6.359318 6.229809 5.252068 34 H 1.083405 2.128369 3.398280 3.845809 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298821 8.492479 9.167835 8.784353 7.692201 38 H 9.029281 10.128568 10.602681 10.077392 9.028755 39 H 11.088516 12.080350 12.383962 11.772523 10.809199 40 H 9.900604 10.605994 10.423792 9.553115 8.808433 41 H 7.490977 8.284589 8.200096 7.335860 6.471757 42 H 4.057577 5.019979 5.112657 4.179073 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179528 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106326 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294521 6.644907 7.241355 8.686907 34 H 3.877924 4.602572 6.254224 6.589410 7.958676 35 H 6.017403 7.071569 9.156894 8.892205 9.919480 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854649 2.718948 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950094 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121788 43 H 2.774476 3.498904 5.240924 5.406960 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514780 13.762913 13.980270 12.975094 11.647436 33 H 9.542527 10.893596 11.451542 10.755936 9.386307 34 H 8.972982 10.252523 10.626292 9.791794 8.445583 35 H 11.171562 12.191692 12.097090 10.955529 9.814588 36 H 6.257557 7.326546 7.312980 6.216655 4.919296 37 H 2.892374 4.226070 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324861 9.473228 9.583814 8.563343 7.278410 43 H 7.728786 8.978040 9.337703 8.526205 7.202055 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012834 5.207629 3.827118 0.000000 35 H 13.300731 6.174463 7.348741 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001213 10.079049 38 H 4.580096 12.516864 9.272427 8.892848 11.458200 39 H 2.671814 14.649749 11.612890 11.070309 13.162560 40 H 2.675402 13.315045 11.383885 10.304209 11.068622 41 H 4.599145 10.896246 8.953759 7.886459 8.948025 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223464 0.000000 39 H 8.329295 4.671249 2.453895 0.000000 40 H 6.537292 6.331608 4.959600 4.303347 0.000000 41 H 4.105426 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496519 10.406144 8.900093 43 H 3.322580 6.073735 7.688790 9.800078 9.057593 41 42 43 41 H 0.000000 42 H 6.537946 0.000000 43 H 6.687906 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350947850 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000039 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3392. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2174 412. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3392. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2136 1853. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000392 -0.000000018 -0.000000017 2 9 -0.000000782 -0.000000180 0.000000349 3 9 -0.000000611 0.000000142 -0.000000088 4 8 -0.000000036 0.000000133 -0.000000092 5 1 -0.000000097 -0.000000019 0.000000016 6 7 -0.000000528 0.000000442 -0.000000445 7 7 -0.000000775 0.000000353 -0.000000398 8 7 -0.000000364 0.000000359 -0.000000350 9 7 0.000000258 -0.000000108 0.000000043 10 7 0.000001134 -0.000000428 0.000000340 11 6 -0.000000768 0.000000468 -0.000000468 12 6 -0.000000518 0.000000394 -0.000000410 13 6 -0.000000265 0.000000276 -0.000000326 14 6 -0.000000225 0.000000116 -0.000000057 15 6 -0.000000518 0.000000058 -0.000000020 16 6 -0.000000490 0.000000005 0.000000183 17 6 -0.000000699 -0.000000039 0.000000277 18 6 -0.000000910 -0.000000230 0.000000303 19 6 -0.000000883 0.000000119 0.000000104 20 6 -0.000000593 -0.000000103 0.000000088 21 6 -0.000000086 0.000000030 -0.000000063 22 6 0.000000122 0.000000022 -0.000000030 23 6 0.000000574 -0.000000127 0.000000002 24 6 0.000000509 -0.000000041 0.000000029 25 6 0.000000643 -0.000000178 0.000000118 26 6 0.000000878 -0.000000228 0.000000152 27 6 0.000001034 -0.000000302 0.000000195 28 6 0.000000886 -0.000000297 0.000000264 29 6 0.000000624 -0.000000265 0.000000215 30 6 0.000000517 -0.000000198 0.000000159 31 6 0.000001012 -0.000000354 0.000000354 32 1 -0.000000954 0.000000483 -0.000000469 33 1 -0.000000213 0.000000348 -0.000000433 34 1 -0.000000392 -0.000000036 0.000000093 35 1 -0.000001003 -0.000000176 0.000000411 36 1 -0.000000179 0.000000022 -0.000000042 37 1 0.000000775 -0.000000135 0.000000040 38 1 0.000000999 -0.000000200 0.000000098 39 1 0.000001219 -0.000000311 0.000000208 40 1 0.000000535 -0.000000276 0.000000279 41 1 0.000000308 -0.000000175 0.000000163 42 1 -0.000000398 0.000000309 -0.000000343 43 1 -0.000000129 0.000000347 -0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001219 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000021 Search for a local minimum. Step number 223 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 8.19D-12 DEPred=-8.24D-12 R=-9.93D-01 Trust test=-9.93D-01 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-6.14216568D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 -0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10561 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00003 0.00003 -3.06304 D80 0.07792 0.00000 0.00000 0.00003 0.00003 0.07794 D81 0.09101 0.00000 0.00000 0.00003 0.00003 0.09104 D82 -3.05119 0.00000 0.00000 0.00003 0.00003 -3.05116 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.410911D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184794 5.343186 7.723524 2 9 0 -0.332771 7.422848 1.451161 3 9 0 2.956461 10.172030 4.812077 4 8 0 2.719887 5.928275 5.038332 5 1 0 1.770021 5.751501 5.008540 6 7 0 5.165562 6.084195 1.616190 7 7 0 4.921304 8.146238 2.518980 8 7 0 4.750160 7.190521 3.460050 9 7 0 1.883255 7.714276 8.752760 10 7 0 -0.100700 9.169685 15.948714 11 6 0 5.167460 7.431747 1.436025 12 6 0 4.895167 5.971172 2.902125 13 6 0 4.418459 7.541077 4.817353 14 6 0 2.919765 7.320820 5.137692 15 6 0 2.017159 8.107178 4.122114 16 6 0 1.204390 7.406622 3.225043 17 6 0 0.443667 8.112384 2.303402 18 6 0 0.410596 9.510706 2.296934 19 6 0 1.250635 10.169616 3.163457 20 6 0 2.056184 9.500038 4.038300 21 6 0 2.568443 7.838158 6.474820 22 6 0 2.205171 7.114602 7.599463 23 6 0 1.744219 5.491290 9.353241 24 6 0 1.633762 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086618 6.428559 12.150755 27 6 0 0.735365 6.902413 13.404889 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734870 9.169362 12.537020 30 6 0 1.085664 8.685212 11.287142 31 6 0 0.194130 8.770668 14.897387 32 1 0 5.361696 7.901446 0.481398 33 1 0 4.795005 5.055293 3.466188 34 1 0 1.195817 6.324229 3.179032 35 1 0 -0.316374 10.018565 1.665162 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577274 4.609406 9.956269 38 1 0 1.227790 5.360882 12.019508 39 1 0 0.600431 6.214924 14.232794 40 1 0 0.596743 10.233720 12.693945 41 1 0 1.225583 9.366186 10.455136 42 1 0 4.677848 8.588583 4.957669 43 1 0 5.001606 6.923043 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071469 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776670 4.457587 4.581192 0.966635 0.000000 6 N 6.836198 5.661352 5.639523 4.209121 4.811282 7 N 6.514051 5.410068 3.636308 4.014067 4.675817 8 N 5.307632 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636037 4.766688 4.205559 4.229006 10 N 9.355177 14.604258 11.592049 11.725992 11.613397 11 C 7.265743 5.500259 4.878052 4.607348 5.208521 12 C 5.566541 5.616405 5.005368 3.049108 3.775153 13 C 4.273852 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045324 2.347293 3.638119 2.787519 2.498045 17 C 6.330696 1.343365 4.104842 4.175088 3.827631 18 C 7.068513 2.372146 3.639330 5.067732 4.830369 19 C 6.705319 3.603313 2.372298 4.864446 4.815999 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658663 4.204976 2.869093 2.959778 23 C 1.694703 8.395694 6.633327 4.445370 4.352562 24 C 2.561587 8.533880 6.094021 4.903810 4.849485 25 C 3.994698 9.757140 7.091415 6.362677 6.285010 26 C 4.688753 10.839031 8.447845 7.314671 7.206711 27 C 6.067120 12.012635 9.458334 8.653702 8.537786 28 C 6.771412 12.215873 9.308774 9.142330 9.041470 29 C 6.317567 11.273262 8.100343 8.406858 8.332546 30 C 5.007654 10.017587 6.901955 7.022750 6.963896 31 C 8.196017 13.523877 10.550250 10.566911 10.458877 32 H 8.311786 5.796245 5.449357 5.624785 6.165826 33 H 5.002098 5.996644 5.601130 2.745878 3.466134 34 H 4.753202 2.555207 4.535667 2.436507 2.001206 35 H 8.051010 2.604575 4.542915 6.109635 5.808534 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159727 7.701147 5.218341 5.081491 38 H 4.401324 10.880120 8.836431 7.161362 7.042746 39 H 6.755793 12.872455 10.486157 9.439936 9.309650 40 H 7.151526 11.626057 8.227753 9.036205 8.973981 41 H 4.956442 9.342194 5.957301 6.587407 6.559555 42 H 4.939420 6.225820 2.343432 3.304141 4.062891 43 H 3.918030 6.718728 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948118 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331875 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649214 12.061622 16 C 4.475278 3.854998 3.560115 5.577739 12.911369 17 C 5.184796 4.482952 4.553411 6.620055 13.697035 18 C 5.900347 4.717792 5.056472 6.861019 13.665607 19 C 5.866120 4.240663 4.605394 6.137526 12.895300 20 C 5.215634 3.514260 3.595240 5.044303 12.108643 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990603 6.830283 2.306854 7.773969 24 C 8.884562 8.037237 7.014760 1.343506 6.862568 25 C 10.305959 9.343187 8.376689 2.437962 5.390933 26 C 11.301922 10.508393 9.462055 3.719418 4.831976 27 C 12.620205 11.729118 10.728533 4.859946 3.508643 28 C 13.029853 11.914605 11.030860 5.061413 2.592649 29 C 12.182521 10.905693 10.120758 4.213868 3.512525 30 C 10.813796 9.585577 8.770747 2.828774 4.834504 31 C 14.433381 13.265032 12.412371 6.459532 1.162509 32 H 2.151423 2.098955 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273052 4.199362 3.669168 5.785434 13.146952 35 H 6.747836 5.627422 6.073650 7.770597 14.310380 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198247 8.888475 7.676602 3.343991 7.714995 38 H 11.147119 10.566943 9.434988 4.079183 5.631210 39 H 13.417758 12.633818 11.585511 5.824471 3.488062 40 H 12.681062 11.251192 10.572452 4.851356 3.494584 41 H 10.218702 8.839072 8.129414 2.461589 5.654825 42 H 4.204201 2.490410 2.050041 4.793420 11.998969 43 H 3.981910 3.228107 2.077921 4.571242 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786003 2.563214 1.569858 0.000000 16 C 4.348235 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262223 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565775 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580594 2.571670 3.621120 23 C 8.841168 7.195530 5.650439 4.743410 5.855088 24 C 9.039273 7.619398 5.695111 4.798117 5.768094 25 C 10.400923 9.043797 7.012342 6.164793 7.039775 26 C 11.509349 10.012562 8.131275 7.303397 8.254862 27 C 12.774090 11.334867 9.365834 8.561146 9.447983 28 C 13.040302 11.776568 9.626635 8.842445 9.595783 29 C 12.078876 10.971221 8.707088 7.933532 8.578062 30 C 10.736701 9.601397 7.367139 6.560581 7.248409 31 C 14.413015 13.184204 10.998361 10.236347 10.948524 32 H 1.081507 3.131059 4.451974 5.289729 4.948037 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726462 3.814478 2.793124 2.177823 35 H 6.067665 6.713541 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672325 37 H 9.666934 7.913518 6.563191 5.689704 6.816544 38 H 11.481272 9.846257 8.173411 7.352790 8.398457 39 H 13.641691 12.119746 10.246294 9.451095 10.383333 40 H 12.469293 11.511972 9.159505 8.424867 8.945169 41 H 10.031191 9.057590 6.731275 5.943818 6.505295 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745117 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990837 4.258808 2.993474 22 C 4.496931 5.669809 6.089223 5.470138 4.288868 23 C 6.443192 7.632942 8.229564 7.774561 6.664532 24 C 6.548693 7.633813 7.999293 7.380100 6.304285 25 C 7.851822 8.847350 9.090763 8.413263 7.412852 26 C 8.979912 10.010945 10.346711 9.736218 8.728458 27 C 10.203111 11.171041 11.414699 10.762299 9.809445 28 C 10.436163 11.302929 11.375519 10.633690 9.759847 29 C 9.488973 10.292179 10.250904 9.440880 8.607175 30 C 8.163720 9.024848 9.053232 8.259839 7.358775 31 C 11.795120 12.613647 12.624023 11.864164 11.041694 32 H 5.005561 5.248924 5.513554 5.407297 5.112090 33 H 4.298769 5.443530 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298826 8.492485 9.167840 8.784357 7.692204 38 H 9.029297 10.128590 10.602702 10.077405 9.028762 39 H 11.088530 12.080370 12.383981 11.772536 10.809205 40 H 9.900597 10.605984 10.423783 9.553109 8.808431 41 H 7.490966 8.284575 8.200082 7.335851 6.471754 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220265 4.269945 2.798287 29 C 6.471813 5.546467 4.968245 3.758878 2.422719 30 C 5.106327 4.161621 3.791413 2.479557 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664095 5.294521 6.644905 7.241354 8.686905 34 H 3.877925 4.602575 6.254229 6.589414 7.958681 35 H 6.017405 7.071572 9.156901 8.892212 9.919487 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219149 4.854648 2.718950 2.747662 2.166344 39 H 8.166647 6.883727 5.063788 4.656661 3.406818 40 H 6.950096 6.186250 5.913346 4.627141 3.406991 41 H 4.470017 3.766177 4.061770 2.666666 2.147617 42 H 2.704528 3.907150 6.125394 5.930430 7.121785 43 H 2.774475 3.498903 5.240920 5.406957 6.719444 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514775 13.762908 13.980269 12.975098 11.647440 33 H 9.542520 10.893590 11.451540 10.755940 9.386311 34 H 8.972994 10.252535 10.626296 9.791792 8.445580 35 H 11.171580 12.191709 12.097098 10.955526 9.814584 36 H 6.257555 7.326544 7.312980 6.216657 4.919298 37 H 2.892375 4.226071 5.273717 5.306894 4.315681 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324850 9.473219 9.583811 8.563348 7.278417 43 H 7.728772 8.978028 9.337700 8.526211 7.202063 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012838 5.207629 3.827115 0.000000 35 H 13.300739 6.174461 7.348739 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833237 37 H 6.606348 10.720661 7.257669 7.001219 10.079056 38 H 4.580096 12.516854 9.272415 8.892866 11.458226 39 H 2.671814 14.649741 11.612881 11.070325 13.162584 40 H 2.675402 13.315052 11.383892 10.304202 11.068610 41 H 4.599145 10.896254 8.953767 7.886448 8.948009 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711542 5.130924 2.772920 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615601 2.223468 0.000000 39 H 8.329292 4.671251 2.453896 0.000000 40 H 6.537296 6.331605 4.959601 4.303347 0.000000 41 H 4.105432 4.795780 4.299968 4.959029 2.482000 42 H 2.687251 7.101648 8.496501 10.406130 8.900105 43 H 3.322580 6.073732 7.688767 9.800061 9.057606 41 42 43 41 H 0.000000 42 H 6.537961 0.000000 43 H 6.687923 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2349986806 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000023 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2118 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3340 226. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000349 -0.000000018 -0.000000042 2 9 -0.000000752 -0.000000169 0.000000378 3 9 -0.000000595 0.000000122 -0.000000069 4 8 -0.000000081 0.000000058 -0.000000136 5 1 -0.000000088 -0.000000011 0.000000027 6 7 -0.000000656 0.000000428 -0.000000463 7 7 -0.000000636 0.000000427 -0.000000401 8 7 -0.000000522 0.000000348 -0.000000397 9 7 0.000000258 -0.000000050 0.000000011 10 7 0.000001130 -0.000000422 0.000000358 11 6 -0.000000781 0.000000432 -0.000000405 12 6 -0.000000296 0.000000365 -0.000000452 13 6 -0.000000336 0.000000303 -0.000000342 14 6 -0.000000225 0.000000184 -0.000000086 15 6 -0.000000399 -0.000000029 0.000000063 16 6 -0.000000541 -0.000000058 0.000000099 17 6 -0.000000756 -0.000000103 0.000000235 18 6 -0.000000858 -0.000000111 0.000000289 19 6 -0.000000872 -0.000000045 0.000000159 20 6 -0.000000613 0.000000101 0.000000077 21 6 -0.000000092 0.000000044 -0.000000092 22 6 0.000000170 0.000000001 0.000000012 23 6 0.000000608 -0.000000090 0.000000011 24 6 0.000000482 -0.000000158 0.000000106 25 6 0.000000626 -0.000000186 0.000000130 26 6 0.000000891 -0.000000218 0.000000138 27 6 0.000001005 -0.000000265 0.000000183 28 6 0.000000891 -0.000000304 0.000000246 29 6 0.000000648 -0.000000273 0.000000257 30 6 0.000000508 -0.000000194 0.000000187 31 6 0.000001029 -0.000000378 0.000000283 32 1 -0.000000973 0.000000474 -0.000000448 33 1 -0.000000213 0.000000358 -0.000000421 34 1 -0.000000399 -0.000000054 0.000000132 35 1 -0.000001027 -0.000000186 0.000000419 36 1 -0.000000204 0.000000076 -0.000000033 37 1 0.000000776 -0.000000112 0.000000025 38 1 0.000000984 -0.000000201 0.000000091 39 1 0.000001210 -0.000000314 0.000000195 40 1 0.000000544 -0.000000282 0.000000273 41 1 0.000000320 -0.000000164 0.000000165 42 1 -0.000000387 0.000000333 -0.000000347 43 1 -0.000000124 0.000000338 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001210 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000015 Search for a local minimum. Step number 224 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -1.96D-11 DEPred=-2.41D-12 R= 8.11D+00 Trust test= 8.11D+00 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.98579161D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12042 A12 1.92611 -0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10805 D46 -3.02065 0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10561 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 -0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06304 -0.00000 0.00000 -0.00003 -0.00003 -3.06307 D80 0.07794 -0.00000 0.00000 -0.00003 -0.00003 0.07792 D81 0.09104 -0.00000 0.00000 -0.00003 -0.00003 0.09101 D82 -3.05116 -0.00000 0.00000 -0.00003 -0.00003 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.223999D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184801 5.343186 7.723525 2 9 0 -0.332775 7.422835 1.451167 3 9 0 2.956454 10.172031 4.812075 4 8 0 2.719896 5.928275 5.038333 5 1 0 1.770029 5.751497 5.008542 6 7 0 5.165565 6.084201 1.616188 7 7 0 4.921301 8.146244 2.518977 8 7 0 4.750162 7.190527 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100703 9.169687 15.948712 11 6 0 5.167457 7.431753 1.436022 12 6 0 4.895173 5.971178 2.902124 13 6 0 4.418461 7.541083 4.817352 14 6 0 2.919768 7.320821 5.137692 15 6 0 2.017158 8.107175 4.122115 16 6 0 1.204389 7.406616 3.225046 17 6 0 0.443662 8.112374 2.303406 18 6 0 0.410586 9.510696 2.296937 19 6 0 1.250624 10.169610 3.163458 20 6 0 2.056178 9.500036 4.038300 21 6 0 2.568446 7.838159 6.474820 22 6 0 2.205176 7.114602 7.599464 23 6 0 1.744225 5.491290 9.353241 24 6 0 1.633764 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086589 6.428557 12.150748 27 6 0 0.735335 6.902411 13.404882 28 6 0 0.556609 8.278248 13.604548 29 6 0 0.734898 9.169365 12.537025 30 6 0 1.085693 8.685215 11.287148 31 6 0 0.194128 8.770669 14.897386 32 1 0 5.361690 7.901451 0.481394 33 1 0 4.795015 5.055299 3.466189 34 1 0 1.195820 6.324223 3.179036 35 1 0 -0.316387 10.018552 1.665167 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577283 4.609405 9.956270 38 1 0 1.227735 5.360877 12.019495 39 1 0 0.600377 6.214920 14.232781 40 1 0 0.596793 10.233726 12.693956 41 1 0 1.225634 9.366190 10.455147 42 1 0 4.677846 8.588590 4.957666 43 1 0 5.001611 6.923052 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071464 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776668 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811280 7 N 6.514052 5.410070 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864655 3.653742 9 N 2.602368 7.636033 4.766688 4.205559 4.229006 10 N 9.355177 14.604251 11.592049 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616407 5.005368 3.049108 3.775153 13 C 4.273854 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330692 1.343365 4.104842 4.175087 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830369 19 C 6.705316 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658660 4.204976 2.869093 2.959777 23 C 1.694703 8.395688 6.633327 4.445370 4.352560 24 C 2.561587 8.533874 6.094022 4.903810 4.849484 25 C 3.994698 9.757134 7.091415 6.362677 6.285009 26 C 4.688753 10.839013 8.447847 7.314671 7.206705 27 C 6.067121 12.012618 9.458336 8.653702 8.537781 28 C 6.771413 12.215867 9.308773 9.142331 9.041469 29 C 6.317567 11.273267 8.100340 8.406858 8.332549 30 C 5.007655 10.017593 6.901952 7.022750 6.963900 31 C 8.196017 13.523871 10.550249 10.566912 10.458876 32 H 8.311786 5.796246 5.449357 5.624784 6.165825 33 H 5.002100 5.996647 5.601130 2.745878 3.466134 34 H 4.753198 2.555207 4.535667 2.436507 2.001205 35 H 8.051006 2.604575 4.542915 6.109634 5.808533 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159720 7.701147 5.218341 5.081489 38 H 4.401324 10.880093 8.836435 7.161362 7.042736 39 H 6.755793 12.872431 10.486159 9.439936 9.309642 40 H 7.151526 11.626070 8.227749 9.036206 8.973986 41 H 4.956442 9.342212 5.957296 6.587408 6.559563 42 H 4.939422 6.225821 2.343432 3.304142 4.062891 43 H 3.918033 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042041 0.000000 10 N 15.578031 14.374483 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577736 12.911365 17 C 5.184797 4.482953 4.553412 6.620052 13.697030 18 C 5.900349 4.717794 5.056474 6.861016 13.665601 19 C 5.866121 4.240665 4.605395 6.137523 12.895296 20 C 5.215634 3.514260 3.595240 5.044301 12.108641 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859782 1.339154 8.902269 23 C 8.480513 7.990604 6.830284 2.306854 7.773970 24 C 8.884563 8.037239 7.014762 1.343506 6.862568 25 C 10.305960 9.343189 8.376691 2.437962 5.390933 26 C 11.301928 10.508401 9.462063 3.719419 4.831976 27 C 12.620210 11.729124 10.728539 4.859947 3.508643 28 C 13.029854 11.914607 11.030861 5.061413 2.592649 29 C 12.182518 10.905689 10.120754 4.213867 3.512525 30 C 10.813792 9.585573 8.770742 2.828772 4.834504 31 C 14.433382 13.265032 12.412372 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595174 14.025321 34 H 4.273053 4.199363 3.669169 5.785431 13.146948 35 H 6.747838 5.627424 6.073652 7.770593 14.310372 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888476 7.676604 3.343991 7.714996 38 H 11.147130 10.566956 9.435001 4.079185 5.631210 39 H 13.417766 12.633828 11.585521 5.824472 3.488062 40 H 12.681055 11.251184 10.572444 4.851354 3.494584 41 H 10.218694 8.839062 8.129404 2.461587 5.654825 42 H 4.204201 2.490410 2.050041 4.793422 11.998971 43 H 3.981911 3.228107 2.077921 4.571244 11.838335 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786004 2.563214 1.569858 0.000000 16 C 4.348235 3.973241 3.589398 2.570623 1.398610 17 C 4.850757 4.975855 4.737650 3.845886 2.404916 18 C 5.262224 5.745081 5.127857 4.377378 2.807529 19 C 5.081484 5.565776 4.436182 3.846979 2.400049 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195531 5.650441 4.743410 5.855086 24 C 9.039274 7.619399 5.695114 4.798117 5.768092 25 C 10.400924 9.043798 7.012344 6.164793 7.039773 26 C 11.509354 10.012569 8.131285 7.303398 8.254857 27 C 12.774095 11.334874 9.365842 8.561147 9.447978 28 C 13.040303 11.776569 9.626637 8.842445 9.595780 29 C 12.078872 10.971217 8.707084 7.933530 8.578063 30 C 10.736697 9.601394 7.367133 6.560580 7.248411 31 C 14.413016 13.184205 10.998362 10.236346 10.948522 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476453 3.726464 3.814478 2.793124 2.177823 35 H 6.067667 6.713543 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913519 6.563193 5.689704 6.816542 38 H 11.481282 9.846269 8.173427 7.352793 8.398450 39 H 13.641699 12.119755 10.246306 9.451097 10.383326 40 H 12.469286 11.511965 9.159496 8.424864 8.945172 41 H 10.031183 9.057581 6.731263 5.943816 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689414 4.990836 4.258807 2.993473 22 C 4.496929 5.669807 6.089220 5.470136 4.288867 23 C 6.443187 7.632937 8.229559 7.774557 6.664530 24 C 6.548689 7.633808 7.999288 7.380096 6.304283 25 C 7.851818 8.847345 9.090757 8.413259 7.412850 26 C 8.979901 10.010931 10.346697 9.736209 8.728453 27 C 10.203101 11.171027 11.414685 10.762289 9.809441 28 C 10.436159 11.302923 11.375513 10.633685 9.759845 29 C 9.488976 10.292182 10.250907 9.440881 8.607175 30 C 8.163724 9.024853 9.053236 8.259841 7.358775 31 C 11.795117 12.613641 12.624017 11.864159 11.041691 32 H 5.005561 5.248925 5.513555 5.407298 5.112090 33 H 4.298771 5.443533 6.359318 6.229810 5.252068 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298822 8.492480 9.167835 8.784354 7.692202 38 H 9.029281 10.128569 10.602682 10.077392 9.028756 39 H 11.088516 12.080351 12.383962 11.772523 10.809199 40 H 9.900604 10.605994 10.423792 9.553114 8.808432 41 H 7.490977 8.284589 8.200096 7.335859 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033161 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992357 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294521 6.644907 7.241355 8.686907 34 H 3.877924 4.602573 6.254225 6.589410 7.958677 35 H 6.017403 7.071569 9.156894 8.892206 9.919480 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940846 38 H 6.219152 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186249 5.913347 4.627141 3.406991 41 H 4.470014 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125397 5.930433 7.121788 43 H 2.774476 3.498904 5.240924 5.406960 6.719447 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514780 13.762913 13.980270 12.975094 11.647436 33 H 9.542527 10.893596 11.451542 10.755936 9.386307 34 H 8.972983 10.252524 10.626292 9.791795 8.445584 35 H 11.171563 12.191692 12.097090 10.955529 9.814588 36 H 6.257557 7.326546 7.312980 6.216655 4.919295 37 H 2.892374 4.226071 5.273719 5.306896 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324861 9.473228 9.583814 8.563343 7.278410 43 H 7.728786 8.978039 9.337703 8.526205 7.202055 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012835 5.207629 3.827118 0.000000 35 H 13.300731 6.174463 7.348741 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606350 10.720661 7.257670 7.001214 10.079050 38 H 4.580096 12.516864 9.272428 8.892849 11.458201 39 H 2.671814 14.649749 11.612890 11.070310 13.162561 40 H 2.675402 13.315045 11.383885 10.304209 11.068621 41 H 4.599145 10.896246 8.953759 7.886459 8.948025 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711544 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615605 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537292 6.331608 4.959601 4.303347 0.000000 41 H 4.105426 4.795783 4.299968 4.959029 2.482000 42 H 2.687251 7.101651 8.496519 10.406144 8.900093 43 H 3.322580 6.073735 7.688790 9.800078 9.057593 41 42 43 41 H 0.000000 42 H 6.537945 0.000000 43 H 6.687905 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156148 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350564892 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000022 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 817. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2854 1377. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2854 1377. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000379 -0.000000028 -0.000000005 2 9 -0.000000812 -0.000000210 0.000000313 3 9 -0.000000656 0.000000093 -0.000000117 4 8 -0.000000093 0.000000101 -0.000000092 5 1 -0.000000038 0.000000010 0.000000020 6 7 -0.000000542 0.000000429 -0.000000447 7 7 -0.000000758 0.000000363 -0.000000363 8 7 -0.000000397 0.000000348 -0.000000356 9 7 0.000000234 -0.000000138 0.000000146 10 7 0.000001120 -0.000000409 0.000000393 11 6 -0.000000767 0.000000446 -0.000000470 12 6 -0.000000495 0.000000411 -0.000000404 13 6 -0.000000234 0.000000300 -0.000000339 14 6 -0.000000245 0.000000024 -0.000000144 15 6 -0.000000525 0.000000159 -0.000000014 16 6 -0.000000474 -0.000000031 0.000000186 17 6 -0.000000712 -0.000000190 0.000000285 18 6 -0.000000946 -0.000000185 0.000000224 19 6 -0.000000734 0.000000174 0.000000274 20 6 -0.000000547 -0.000000073 0.000000118 21 6 -0.000000091 0.000000069 -0.000000021 22 6 0.000000132 -0.000000015 -0.000000014 23 6 0.000000574 -0.000000036 0.000000019 24 6 0.000000508 -0.000000078 -0.000000007 25 6 0.000000650 -0.000000182 0.000000099 26 6 0.000000889 -0.000000202 0.000000126 27 6 0.000001021 -0.000000216 0.000000212 28 6 0.000000874 -0.000000280 0.000000306 29 6 0.000000615 -0.000000315 0.000000274 30 6 0.000000506 -0.000000220 0.000000192 31 6 0.000001071 -0.000000436 0.000000135 32 1 -0.000000957 0.000000485 -0.000000469 33 1 -0.000000213 0.000000368 -0.000000441 34 1 -0.000000396 -0.000000029 0.000000100 35 1 -0.000001064 -0.000000147 0.000000363 36 1 -0.000000183 0.000000043 -0.000000037 37 1 0.000000787 -0.000000087 0.000000001 38 1 0.000001001 -0.000000181 0.000000100 39 1 0.000001231 -0.000000300 0.000000182 40 1 0.000000533 -0.000000307 0.000000263 41 1 0.000000298 -0.000000185 0.000000179 42 1 -0.000000404 0.000000306 -0.000000342 43 1 -0.000000137 0.000000351 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001231 RMS 0.000000433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000032 Search for a local minimum. Step number 225 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -2.27D-12 DEPred=-2.22D-12 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.24622794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 -0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 -0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10805 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10561 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06256 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10156 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09641 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12292 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00005 0.00005 -3.06302 D80 0.07792 0.00000 0.00000 0.00005 0.00005 0.07796 D81 0.09101 0.00000 0.00000 0.00005 0.00005 0.09106 D82 -3.05119 0.00000 0.00000 0.00005 0.00005 -3.05114 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01009 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-7.086253D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184787 5.343186 7.723522 2 9 0 -0.332769 7.422859 1.451156 3 9 0 2.956466 10.172030 4.812078 4 8 0 2.719880 5.928275 5.038331 5 1 0 1.770013 5.751504 5.008538 6 7 0 5.165560 6.084189 1.616192 7 7 0 4.921307 8.146232 2.518982 8 7 0 4.750159 7.190516 3.460052 9 7 0 1.883254 7.714276 8.752760 10 7 0 -0.100698 9.169683 15.948715 11 6 0 5.167462 7.431741 1.436027 12 6 0 4.895162 5.971166 2.902127 13 6 0 4.418457 7.541072 4.817355 14 6 0 2.919762 7.320820 5.137692 15 6 0 2.017160 8.107181 4.122113 16 6 0 1.204390 7.406628 3.225041 17 6 0 0.443670 8.112392 2.303398 18 6 0 0.410604 9.510714 2.296930 19 6 0 1.250643 10.169622 3.163455 20 6 0 2.056189 9.500041 4.038299 21 6 0 2.568441 7.838158 6.474820 22 6 0 2.205168 7.114602 7.599462 23 6 0 1.744215 5.491290 9.353240 24 6 0 1.633760 6.831454 9.734282 25 6 0 1.264325 7.310651 11.076050 26 6 0 1.086642 6.428561 12.150761 27 6 0 0.735390 6.902414 13.404895 28 6 0 0.556611 8.278246 13.604550 29 6 0 0.734847 9.169359 12.537016 30 6 0 1.085642 8.685210 11.287138 31 6 0 0.194131 8.770666 14.897389 32 1 0 5.361701 7.901439 0.481401 33 1 0 4.794996 5.055288 3.466190 34 1 0 1.195813 6.324235 3.179029 35 1 0 -0.316363 10.018576 1.665157 36 1 0 2.580950 8.914992 6.606243 37 1 0 1.577267 4.609407 9.956268 38 1 0 1.227834 5.360886 12.019517 39 1 0 0.600475 6.214927 14.232804 40 1 0 0.596702 10.233716 12.693937 41 1 0 1.225542 9.366182 10.455127 42 1 0 4.677848 8.588577 4.957671 43 1 0 5.001601 6.923036 5.505287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071472 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776671 4.457588 4.581192 0.966635 0.000000 6 N 6.836196 5.661351 5.639524 4.209121 4.811282 7 N 6.514050 5.410068 3.636309 4.014067 4.675817 8 N 5.307630 5.470448 3.732925 2.864655 3.653742 9 N 2.602368 7.636040 4.766688 4.205559 4.229007 10 N 9.355176 14.604263 11.592051 11.725991 11.613397 11 C 7.265742 5.500259 4.878053 4.607348 5.208521 12 C 5.566538 5.616404 5.005368 3.049108 3.775153 13 C 4.273850 5.824038 3.009881 2.352681 3.202087 14 C 3.337325 4.917308 2.869978 1.410321 1.949707 15 C 4.542897 3.622771 2.371065 2.465948 2.529040 16 C 5.045325 2.347294 3.638119 2.787519 2.498045 17 C 6.330698 1.343365 4.104842 4.175088 3.827631 18 C 7.068516 2.372146 3.639330 5.067732 4.830370 19 C 6.705321 3.603314 2.372298 4.864447 4.815999 20 C 5.556694 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816072 2.891752 2.394595 2.672377 22 C 1.775872 6.658665 4.204976 2.869093 2.959778 23 C 1.694703 8.395698 6.633327 4.445370 4.352564 24 C 2.561587 8.533884 6.094021 4.903809 4.849486 25 C 3.994697 9.757145 7.091415 6.362676 6.285011 26 C 4.688752 10.839045 8.447844 7.314671 7.206715 27 C 6.067120 12.012648 9.458334 8.653701 8.537790 28 C 6.771412 12.215878 9.308774 9.142330 9.041470 29 C 6.317566 11.273259 8.100345 8.406857 8.332543 30 C 5.007654 10.017582 6.901957 7.022749 6.963893 31 C 8.196016 13.523882 10.550251 10.566911 10.458877 32 H 8.311785 5.796245 5.449358 5.624785 6.165827 33 H 5.002095 5.996643 5.601130 2.745877 3.466133 34 H 4.753204 2.555208 4.535667 2.436507 2.001207 35 H 8.051013 2.604575 4.542915 6.109635 5.808534 36 H 3.763383 6.106648 2.222653 3.376111 3.635648 37 H 2.427481 9.159731 7.701146 5.218341 5.081493 38 H 4.401323 10.880141 8.836428 7.161361 7.042753 39 H 6.755792 12.872474 10.486155 9.439936 9.309655 40 H 7.151525 11.626047 8.227757 9.036205 8.973976 41 H 4.956442 9.342181 5.957305 6.587407 6.559549 42 H 4.939418 6.225820 2.343432 3.304141 4.062891 43 H 3.918027 6.718728 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022551 6.948118 6.042039 0.000000 10 N 15.578029 14.374481 13.543066 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536797 12 C 1.318908 2.208709 1.348748 6.807344 14.331874 13 C 3.595569 2.429320 1.440551 4.684514 12.123626 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649215 12.061624 16 C 4.475278 3.854998 3.560114 5.577741 12.911372 17 C 5.184796 4.482951 4.553411 6.620058 13.697039 18 C 5.900346 4.717792 5.056472 6.861022 13.665613 19 C 5.866120 4.240663 4.605394 6.137528 12.895305 20 C 5.215634 3.514260 3.595240 5.044304 12.108646 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754643 5.852602 4.859780 1.339154 8.902269 23 C 8.480509 7.990601 6.830280 2.306854 7.773968 24 C 8.884560 8.037236 7.014758 1.343506 6.862568 25 C 10.305957 9.343186 8.376687 2.437962 5.390933 26 C 11.301916 10.508387 9.462048 3.719417 4.831975 27 C 12.620199 11.729113 10.728527 4.859946 3.508642 28 C 13.029851 11.914605 11.030858 5.061413 2.592649 29 C 12.182524 10.905697 10.120762 4.213869 3.512525 30 C 10.813798 9.585582 8.770751 2.828774 4.834503 31 C 14.433379 13.265031 12.412370 6.459532 1.162509 32 H 2.151423 2.098955 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595172 14.025317 34 H 4.273052 4.199362 3.669167 5.785436 13.146954 35 H 6.747835 5.627421 6.073649 7.770601 14.310387 36 H 6.292397 4.772207 4.192589 2.556567 9.723060 37 H 9.198244 8.888473 7.676600 3.343991 7.714992 38 H 11.147109 10.566933 9.434976 4.079182 5.631210 39 H 13.417750 12.633810 11.585502 5.824470 3.488062 40 H 12.681067 11.251200 10.572459 4.851357 3.494584 41 H 10.218708 8.839081 8.129423 2.461591 5.654824 42 H 4.204201 2.490410 2.050041 4.793419 11.998969 43 H 3.981910 3.228107 2.077921 4.571240 11.838330 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521894 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194720 3.786003 2.563214 1.569858 0.000000 16 C 4.348235 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975852 4.737649 3.845886 2.404916 18 C 5.262222 5.745078 5.127857 4.377378 2.807529 19 C 5.081483 5.565774 4.436181 3.846979 2.400049 20 C 4.552989 4.669434 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431361 22 C 6.845707 5.532493 3.580593 2.571670 3.621121 23 C 8.841166 7.195527 5.650436 4.743409 5.855089 24 C 9.039272 7.619395 5.695109 4.798117 5.768095 25 C 10.400922 9.043794 7.012339 6.164793 7.039777 26 C 11.509343 10.012555 8.131268 7.303396 8.254866 27 C 12.774085 11.334861 9.365827 8.561145 9.447987 28 C 13.040301 11.776566 9.626633 8.842445 9.595785 29 C 12.078879 10.971223 8.707092 7.933533 8.578062 30 C 10.736704 9.601400 7.367143 6.560582 7.248409 31 C 14.413014 13.184202 10.998359 10.236347 10.948526 32 H 1.081507 3.131059 4.451974 5.289729 4.948037 33 H 3.147669 1.080293 2.854217 3.382759 4.178595 34 H 4.476452 3.726461 3.814477 2.793124 2.177823 35 H 6.067664 6.713539 6.204264 5.459752 3.890423 36 H 5.968351 5.267083 2.909331 2.193814 2.672325 37 H 9.666932 7.913515 6.563189 5.689703 6.816546 38 H 11.481262 9.846245 8.173398 7.352787 8.398462 39 H 13.641683 12.119737 10.246284 9.451093 10.383338 40 H 12.469300 11.511978 9.159513 8.424869 8.945168 41 H 10.031199 9.057597 6.731286 5.943821 6.505291 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764068 2.371307 1.375024 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990838 4.258809 2.993474 22 C 4.496933 5.669811 6.089225 5.470140 4.288869 23 C 6.443194 7.632946 8.229568 7.774564 6.664533 24 C 6.548696 7.633817 7.999297 7.380103 6.304286 25 C 7.851825 8.847354 9.090768 8.413267 7.412854 26 C 8.979920 10.010957 10.346723 9.736226 8.728461 27 C 10.203119 11.171051 11.414710 10.762306 9.809449 28 C 10.436165 11.302933 11.375525 10.633694 9.759850 29 C 9.488971 10.292176 10.250903 9.440880 8.607176 30 C 8.163717 9.024845 9.053229 8.259838 7.358775 31 C 11.795123 12.613651 12.624028 11.864169 11.041697 32 H 5.005561 5.248924 5.513554 5.407298 5.112090 33 H 4.298768 5.443529 6.359315 6.229808 5.252067 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401206 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898283 2.685515 37 H 7.298829 8.492489 9.167844 8.784360 7.692205 38 H 9.029309 10.128607 10.602718 10.077416 9.028766 39 H 11.088541 12.080385 12.383996 11.772546 10.809210 40 H 9.900591 10.605976 10.423776 9.553106 8.808430 41 H 7.490958 8.284564 8.200073 7.335846 6.471752 42 H 4.057577 5.019978 5.112656 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537114 2.228034 1.397652 0.000000 25 C 4.811476 3.606976 2.551165 1.471887 0.000000 26 C 6.033158 4.736673 3.022747 2.510185 1.401662 27 C 7.229221 5.992355 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220264 4.269945 2.798287 29 C 6.471814 5.546467 4.968244 3.758878 2.422719 30 C 5.106329 4.161622 3.791412 2.479557 1.402105 31 C 8.800374 7.748970 6.625304 5.700065 4.228426 32 H 6.612668 7.826214 9.879502 10.032858 11.374714 33 H 4.664094 5.294519 6.644902 7.241351 8.686902 34 H 3.877926 4.602576 6.254232 6.589417 7.958684 35 H 6.017406 7.071574 9.156905 8.892217 9.919493 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496397 1.081311 2.233822 2.940844 38 H 6.219146 4.854646 2.718950 2.747662 2.166344 39 H 8.166645 6.883726 5.063788 4.656660 3.406818 40 H 6.950098 6.186251 5.913344 4.627141 3.406991 41 H 4.470020 3.766178 4.061769 2.666666 2.147617 42 H 2.704528 3.907149 6.125391 5.930428 7.121783 43 H 2.774475 3.498901 5.240916 5.406953 6.719440 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514770 13.762904 13.980269 12.975101 11.647443 33 H 9.542512 10.893583 11.451538 10.755942 9.386313 34 H 8.973002 10.252542 10.626299 9.791789 8.445577 35 H 11.171594 12.191723 12.097105 10.955525 9.814581 36 H 6.257553 7.326543 7.312981 6.216660 4.919301 37 H 2.892375 4.226070 5.273716 5.306891 4.315678 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324841 9.473211 9.583810 8.563354 7.278423 43 H 7.728760 8.978017 9.337697 8.526216 7.202068 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870287 4.163016 0.000000 34 H 12.012841 5.207629 3.827114 0.000000 35 H 13.300746 6.174460 7.348737 4.269267 0.000000 36 H 8.629069 6.802467 5.446031 4.514025 5.833237 37 H 6.606346 10.720659 7.257665 7.001222 10.079061 38 H 4.580096 12.516845 9.272403 8.892879 11.458246 39 H 2.671814 14.649734 11.612871 11.070335 13.162603 40 H 2.675402 13.315058 11.383897 10.304196 11.068603 41 H 4.599145 10.896261 8.953774 7.886440 8.947998 42 H 10.905726 4.580045 3.836975 4.518338 6.150422 43 H 10.711539 5.130924 2.772921 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615597 2.223471 0.000000 39 H 8.329290 4.671251 2.453896 0.000000 40 H 6.537300 6.331602 4.959600 4.303346 0.000000 41 H 4.105437 4.795778 4.299968 4.959029 2.482000 42 H 2.687251 7.101646 8.496485 10.406118 8.900115 43 H 3.322581 6.073728 7.688747 9.800045 9.057617 41 42 43 41 H 0.000000 42 H 6.537974 0.000000 43 H 6.687937 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156150 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350020893 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000041 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1278 288. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2534 1385. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000343 -0.000000002 -0.000000056 2 9 -0.000000710 -0.000000133 0.000000427 3 9 -0.000000522 0.000000177 -0.000000006 4 8 -0.000000055 0.000000084 -0.000000133 5 1 -0.000000120 -0.000000036 0.000000028 6 7 -0.000000679 0.000000444 -0.000000488 7 7 -0.000000605 0.000000419 -0.000000430 8 7 -0.000000545 0.000000359 -0.000000405 9 7 0.000000280 0.000000027 -0.000000114 10 7 0.000001139 -0.000000435 0.000000325 11 6 -0.000000784 0.000000453 -0.000000401 12 6 -0.000000253 0.000000345 -0.000000442 13 6 -0.000000386 0.000000266 -0.000000319 14 6 -0.000000195 0.000000287 -0.000000083 15 6 -0.000000387 -0.000000177 0.000000104 16 6 -0.000000570 -0.000000037 0.000000056 17 6 -0.000000735 0.000000022 0.000000219 18 6 -0.000000811 -0.000000075 0.000000387 19 6 -0.000001005 -0.000000226 0.000000011 20 6 -0.000000699 0.000000161 -0.000000015 21 6 -0.000000090 0.000000024 -0.000000118 22 6 0.000000183 0.000000015 0.000000010 23 6 0.000000623 -0.000000167 -0.000000011 24 6 0.000000477 -0.000000181 0.000000160 25 6 0.000000615 -0.000000172 0.000000147 26 6 0.000000886 -0.000000257 0.000000175 27 6 0.000001004 -0.000000302 0.000000191 28 6 0.000000897 -0.000000325 0.000000235 29 6 0.000000652 -0.000000231 0.000000239 30 6 0.000000509 -0.000000155 0.000000162 31 6 0.000000994 -0.000000329 0.000000409 32 1 -0.000000976 0.000000470 -0.000000444 33 1 -0.000000214 0.000000346 -0.000000406 34 1 -0.000000399 -0.000000052 0.000000140 35 1 -0.000000979 -0.000000225 0.000000465 36 1 -0.000000209 0.000000068 -0.000000033 37 1 0.000000763 -0.000000162 0.000000064 38 1 0.000000979 -0.000000222 0.000000085 39 1 0.000001200 -0.000000324 0.000000205 40 1 0.000000550 -0.000000264 0.000000277 41 1 0.000000333 -0.000000154 0.000000150 42 1 -0.000000382 0.000000336 -0.000000350 43 1 -0.000000115 0.000000340 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001200 RMS 0.000000434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000040 Search for a local minimum. Step number 226 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= 9.55D-12 DEPred=-7.09D-12 R=-1.35D+00 Trust test=-1.35D+00 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.80913750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 -0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10561 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06256 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10156 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09641 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12292 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06302 -0.00000 0.00000 -0.00005 -0.00005 -3.06308 D80 0.07796 -0.00000 0.00000 -0.00005 -0.00005 0.07791 D81 0.09106 -0.00000 0.00000 -0.00006 -0.00006 0.09100 D82 -3.05114 -0.00000 0.00000 -0.00005 -0.00005 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01009 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-9.390332D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184803 5.343186 7.723525 2 9 0 -0.332776 7.422832 1.451169 3 9 0 2.956452 10.172031 4.812074 4 8 0 2.719898 5.928275 5.038334 5 1 0 1.770032 5.751497 5.008543 6 7 0 5.165566 6.084202 1.616188 7 7 0 4.921300 8.146245 2.518976 8 7 0 4.750163 7.190529 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100704 9.169688 15.948711 11 6 0 5.167456 7.431754 1.436021 12 6 0 4.895175 5.971179 2.902124 13 6 0 4.418462 7.541085 4.817351 14 6 0 2.919769 7.320821 5.137692 15 6 0 2.017158 8.107174 4.122115 16 6 0 1.204389 7.406614 3.225047 17 6 0 0.443661 8.112372 2.303407 18 6 0 0.410583 9.510694 2.296939 19 6 0 1.250621 10.169609 3.163459 20 6 0 2.056176 9.500035 4.038300 21 6 0 2.568447 7.838159 6.474820 22 6 0 2.205177 7.114602 7.599464 23 6 0 1.744227 5.491289 9.353241 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086581 6.428556 12.150746 27 6 0 0.735327 6.902410 13.404880 28 6 0 0.556608 8.278248 13.604547 29 6 0 0.734905 9.169366 12.537027 30 6 0 1.085700 8.685215 11.287150 31 6 0 0.194127 8.770670 14.897385 32 1 0 5.361688 7.901452 0.481392 33 1 0 4.795019 5.055301 3.466189 34 1 0 1.195821 6.324221 3.179037 35 1 0 -0.316391 10.018549 1.665169 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577285 4.609405 9.956270 38 1 0 1.227721 5.360876 12.019492 39 1 0 0.600363 6.214919 14.232778 40 1 0 0.596806 10.233727 12.693958 41 1 0 1.225647 9.366191 10.455150 42 1 0 4.677846 8.588592 4.957665 43 1 0 5.001613 6.923054 5.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776667 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209119 4.811280 7 N 6.514053 5.410070 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864654 3.653742 9 N 2.602368 7.636032 4.766688 4.205559 4.229005 10 N 9.355177 14.604249 11.592048 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566542 5.616408 5.005368 3.049108 3.775153 13 C 4.273855 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330691 1.343365 4.104842 4.175088 3.827630 18 C 7.068508 2.372146 3.639330 5.067731 4.830368 19 C 6.705315 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088412 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891753 2.394595 2.672377 22 C 1.775872 6.658659 4.204976 2.869093 2.959777 23 C 1.694703 8.395686 6.633327 4.445370 4.352560 24 C 2.561587 8.533873 6.094022 4.903810 4.849484 25 C 3.994698 9.757132 7.091415 6.362677 6.285008 26 C 4.688753 10.839009 8.447848 7.314671 7.206704 27 C 6.067121 12.012614 9.458336 8.653702 8.537780 28 C 6.771413 12.215865 9.308773 9.142331 9.041469 29 C 6.317567 11.273268 8.100340 8.406858 8.332550 30 C 5.007655 10.017595 6.901952 7.022750 6.963901 31 C 8.196018 13.523869 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165824 33 H 5.002101 5.996649 5.601131 2.745879 3.466135 34 H 4.753197 2.555207 4.535667 2.436507 2.001205 35 H 8.051004 2.604575 4.542914 6.109634 5.808532 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159719 7.701147 5.218341 5.081489 38 H 4.401324 10.880086 8.836436 7.161362 7.042734 39 H 6.755793 12.872425 10.486160 9.439936 9.309640 40 H 7.151526 11.626073 8.227748 9.036206 8.973988 41 H 4.956443 9.342216 5.957295 6.587408 6.559565 42 H 4.939423 6.225821 2.343432 3.304142 4.062891 43 H 3.918035 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948120 6.042041 0.000000 10 N 15.578031 14.374483 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577735 12.911364 17 C 5.184798 4.482953 4.553413 6.620051 13.697028 18 C 5.900350 4.717794 5.056475 6.861015 13.665599 19 C 5.866122 4.240666 4.605396 6.137522 12.895294 20 C 5.215635 3.514261 3.595241 5.044301 12.108639 21 C 5.781670 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884563 8.037240 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390933 26 C 11.301930 10.508403 9.462065 3.719419 4.831975 27 C 12.620211 11.729126 10.728541 4.859947 3.508643 28 C 13.029854 11.914607 11.030862 5.061413 2.592649 29 C 12.182517 10.905688 10.120753 4.213867 3.512525 30 C 10.813791 9.585572 8.770741 2.828772 4.834504 31 C 14.433382 13.265033 12.412373 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785431 13.146948 35 H 6.747840 5.627425 6.073652 7.770591 14.310369 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888477 7.676604 3.343991 7.714997 38 H 11.147133 10.566959 9.435005 4.079186 5.631210 39 H 13.417768 12.633831 11.585524 5.824473 3.488062 40 H 12.681054 11.251182 10.572442 4.851354 3.494584 41 H 10.218692 8.839060 8.129402 2.461586 5.654824 42 H 4.204201 2.490411 2.050041 4.793423 11.998972 43 H 3.981911 3.228107 2.077921 4.571244 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332063 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563214 1.569858 0.000000 16 C 4.348235 3.973242 3.589398 2.570623 1.398610 17 C 4.850757 4.975856 4.737650 3.845886 2.404916 18 C 5.262225 5.745083 5.127858 4.377378 2.807529 19 C 5.081485 5.565778 4.436182 3.846979 2.400050 20 C 4.552989 4.669436 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841169 7.195532 5.650442 4.743410 5.855085 24 C 9.039274 7.619400 5.695115 4.798117 5.768091 25 C 10.400925 9.043799 7.012345 6.164793 7.039773 26 C 11.509356 10.012572 8.131287 7.303399 8.254856 27 C 12.774097 11.334875 9.365844 8.561147 9.447977 28 C 13.040303 11.776570 9.626637 8.842445 9.595780 29 C 12.078872 10.971217 8.707082 7.933530 8.578063 30 C 10.736696 9.601393 7.367132 6.560580 7.248411 31 C 14.413016 13.184206 10.998362 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178598 34 H 4.476452 3.726465 3.814478 2.793124 2.177823 35 H 6.067669 6.713545 6.204266 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672325 37 H 9.666934 7.913520 6.563194 5.689704 6.816541 38 H 11.481285 9.846273 8.173431 7.352794 8.398448 39 H 13.641701 12.119758 10.246309 9.451097 10.383325 40 H 12.469284 11.511963 9.159493 8.424864 8.945173 41 H 10.031181 9.057579 6.731259 5.943815 6.505301 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745117 2.395919 1.364770 0.000000 21 C 3.550762 4.689413 4.990836 4.258807 2.993473 22 C 4.496929 5.669806 6.089219 5.470135 4.288866 23 C 6.443187 7.632935 8.229557 7.774556 6.664529 24 C 6.548688 7.633807 7.999287 7.380095 6.304282 25 C 7.851817 8.847344 9.090756 8.413258 7.412849 26 C 8.979899 10.010927 10.346693 9.736206 8.728452 27 C 10.203099 11.171024 11.414681 10.762287 9.809440 28 C 10.436158 11.302922 11.375511 10.633684 9.759844 29 C 9.488977 10.292183 10.250907 9.440880 8.607174 30 C 8.163725 9.024854 9.053236 8.259841 7.358775 31 C 11.795116 12.613640 12.624014 11.864158 11.041690 32 H 5.005560 5.248925 5.513556 5.407299 5.112090 33 H 4.298772 5.443534 6.359319 6.229811 5.252069 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298821 8.492478 9.167834 8.784353 7.692201 38 H 9.029278 10.128563 10.602677 10.077389 9.028754 39 H 11.088513 12.080346 12.383957 11.772520 10.809197 40 H 9.900606 10.605996 10.423793 9.553115 8.808432 41 H 7.490980 8.284592 8.200098 7.335861 6.471758 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169838 5.485818 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644908 7.241356 8.686907 34 H 3.877924 4.602573 6.254224 6.589410 7.958676 35 H 6.017403 7.071567 9.156892 8.892204 9.919478 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940846 38 H 6.219153 4.854650 2.718949 2.747663 2.166344 39 H 8.166650 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186248 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704529 3.907152 6.125398 5.930434 7.121789 43 H 2.774476 3.498905 5.240925 5.406961 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514782 13.762915 13.980270 12.975093 11.647435 33 H 9.542529 10.893598 11.451542 10.755936 9.386306 34 H 8.972981 10.252522 10.626292 9.791796 8.445585 35 H 11.171558 12.191687 12.097088 10.955529 9.814588 36 H 6.257557 7.326546 7.312980 6.216654 4.919295 37 H 2.892374 4.226071 5.273720 5.306897 4.315684 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324864 9.473231 9.583814 8.563341 7.278408 43 H 7.728789 8.978043 9.337703 8.526203 7.202053 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012834 5.207628 3.827119 0.000000 35 H 13.300728 6.174464 7.348743 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833235 37 H 6.606351 10.720661 7.257670 7.001213 10.079048 38 H 4.580096 12.516867 9.272431 8.892845 11.458194 39 H 2.671814 14.649751 11.612893 11.070307 13.162554 40 H 2.675402 13.315043 11.383884 10.304212 11.068623 41 H 4.599145 10.896244 8.953757 7.886462 8.948028 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711545 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615606 2.223464 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537291 6.331609 4.959600 4.303347 0.000000 41 H 4.105425 4.795784 4.299968 4.959029 2.482000 42 H 2.687251 7.101652 8.496524 10.406148 8.900090 43 H 3.322580 6.073737 7.688796 9.800083 9.057590 41 42 43 41 H 0.000000 42 H 6.537942 0.000000 43 H 6.687901 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156147 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350400722 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000046 -0.000027 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2137. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1717 221. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2137. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3182 3061. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000415 -0.000000000 -0.000000073 2 9 -0.000000794 -0.000000195 0.000000332 3 9 -0.000000639 0.000000096 -0.000000108 4 8 -0.000000112 0.000000115 -0.000000094 5 1 -0.000000020 0.000000016 0.000000015 6 7 -0.000000501 0.000000451 -0.000000420 7 7 -0.000000801 0.000000402 -0.000000388 8 7 -0.000000342 0.000000356 -0.000000331 9 7 0.000000251 -0.000000092 0.000000115 10 7 0.000001127 -0.000000419 0.000000367 11 6 -0.000000768 0.000000394 -0.000000460 12 6 -0.000000560 0.000000384 -0.000000462 13 6 -0.000000225 0.000000311 -0.000000318 14 6 -0.000000250 -0.000000053 -0.000000076 15 6 -0.000000515 0.000000216 -0.000000038 16 6 -0.000000505 -0.000000051 0.000000162 17 6 -0.000000734 -0.000000191 0.000000279 18 6 -0.000000923 -0.000000140 0.000000227 19 6 -0.000000718 0.000000034 0.000000293 20 6 -0.000000591 -0.000000006 0.000000093 21 6 -0.000000094 0.000000071 0.000000007 22 6 0.000000127 -0.000000030 -0.000000072 23 6 0.000000558 -0.000000068 0.000000048 24 6 0.000000496 -0.000000056 0.000000013 25 6 0.000000654 -0.000000174 0.000000113 26 6 0.000000881 -0.000000200 0.000000138 27 6 0.000001032 -0.000000247 0.000000194 28 6 0.000000891 -0.000000290 0.000000239 29 6 0.000000616 -0.000000309 0.000000246 30 6 0.000000508 -0.000000209 0.000000193 31 6 0.000001037 -0.000000390 0.000000256 32 1 -0.000000957 0.000000488 -0.000000460 33 1 -0.000000212 0.000000373 -0.000000444 34 1 -0.000000389 -0.000000029 0.000000099 35 1 -0.000001065 -0.000000155 0.000000364 36 1 -0.000000177 0.000000036 -0.000000038 37 1 0.000000781 -0.000000123 0.000000030 38 1 0.000001002 -0.000000200 0.000000091 39 1 0.000001224 -0.000000306 0.000000198 40 1 0.000000535 -0.000000298 0.000000272 41 1 0.000000301 -0.000000183 0.000000170 42 1 -0.000000405 0.000000317 -0.000000342 43 1 -0.000000138 0.000000352 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001224 RMS 0.000000433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000027 Search for a local minimum. Step number 227 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 1.36D-11 DEPred=-9.39D-12 R=-1.45D+00 Trust test=-1.45D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.06176613D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 -0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 -0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00281 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10561 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 -0.00000 -0.00000 0.10156 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06308 0.00000 0.00000 0.00004 0.00004 -3.06304 D80 0.07791 0.00000 0.00000 0.00004 0.00004 0.07795 D81 0.09100 0.00000 0.00000 0.00004 0.00004 0.09104 D82 -3.05119 0.00000 0.00000 0.00004 0.00004 -3.05115 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.193065D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184792 5.343186 7.723523 2 9 0 -0.332770 7.422851 1.451159 3 9 0 2.956463 10.172030 4.812077 4 8 0 2.719885 5.928275 5.038332 5 1 0 1.770018 5.751502 5.008539 6 7 0 5.165562 6.084194 1.616191 7 7 0 4.921305 8.146236 2.518981 8 7 0 4.750160 7.190520 3.460051 9 7 0 1.883255 7.714276 8.752760 10 7 0 -0.100699 9.169684 15.948714 11 6 0 5.167461 7.431746 1.436026 12 6 0 4.895165 5.971170 2.902126 13 6 0 4.418458 7.541076 4.817354 14 6 0 2.919764 7.320820 5.137692 15 6 0 2.017160 8.107179 4.122113 16 6 0 1.204390 7.406624 3.225042 17 6 0 0.443668 8.112386 2.303400 18 6 0 0.410599 9.510708 2.296932 19 6 0 1.250637 10.169618 3.163455 20 6 0 2.056186 9.500039 4.038300 21 6 0 2.568442 7.838158 6.474820 22 6 0 2.205170 7.114602 7.599463 23 6 0 1.744218 5.491290 9.353240 24 6 0 1.633761 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076050 26 6 0 1.086626 6.428560 12.150757 27 6 0 0.735373 6.902413 13.404891 28 6 0 0.556611 8.278246 13.604549 29 6 0 0.734863 9.169361 12.537019 30 6 0 1.085657 8.685211 11.287141 31 6 0 0.194131 8.770667 14.897388 32 1 0 5.361698 7.901444 0.481399 33 1 0 4.795001 5.055292 3.466189 34 1 0 1.195816 6.324231 3.179031 35 1 0 -0.316370 10.018568 1.665159 36 1 0 2.580950 8.914992 6.606243 37 1 0 1.577272 4.609406 9.956269 38 1 0 1.227803 5.360883 12.019511 39 1 0 0.600445 6.214925 14.232798 40 1 0 0.596730 10.233719 12.693943 41 1 0 1.225570 9.366185 10.455133 42 1 0 4.677848 8.588581 4.957670 43 1 0 5.001604 6.923041 5.505286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071470 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776670 4.457587 4.581192 0.966635 0.000000 6 N 6.836197 5.661351 5.639523 4.209121 4.811282 7 N 6.514051 5.410068 3.636308 4.014067 4.675817 8 N 5.307631 5.470448 3.732925 2.864655 3.653742 9 N 2.602368 7.636038 4.766688 4.205559 4.229007 10 N 9.355176 14.604260 11.592050 11.725991 11.613397 11 C 7.265743 5.500259 4.878052 4.607348 5.208521 12 C 5.566540 5.616404 5.005368 3.049108 3.775153 13 C 4.273851 5.824038 3.009881 2.352681 3.202087 14 C 3.337325 4.917308 2.869978 1.410321 1.949707 15 C 4.542897 3.622771 2.371065 2.465948 2.529040 16 C 5.045324 2.347293 3.638119 2.787519 2.498045 17 C 6.330696 1.343365 4.104842 4.175088 3.827631 18 C 7.068514 2.372146 3.639330 5.067731 4.830369 19 C 6.705319 3.603313 2.372298 4.864446 4.815999 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658664 4.204976 2.869093 2.959778 23 C 1.694703 8.395696 6.633327 4.445370 4.352563 24 C 2.561587 8.533882 6.094021 4.903809 4.849486 25 C 3.994698 9.757142 7.091415 6.362676 6.285010 26 C 4.688753 10.839036 8.447845 7.314671 7.206713 27 C 6.067120 12.012640 9.458334 8.653701 8.537788 28 C 6.771412 12.215875 9.308774 9.142330 9.041470 29 C 6.317567 11.273262 8.100344 8.406858 8.332545 30 C 5.007654 10.017586 6.901956 7.022749 6.963895 31 C 8.196017 13.523879 10.550251 10.566911 10.458877 32 H 8.311786 5.796245 5.449357 5.624785 6.165827 33 H 5.002097 5.996643 5.601130 2.745877 3.466133 34 H 4.753202 2.555208 4.535667 2.436507 2.001206 35 H 8.051011 2.604575 4.542915 6.109635 5.808534 36 H 3.763383 6.106648 2.222653 3.376111 3.635648 37 H 2.427481 9.159729 7.701146 5.218341 5.081492 38 H 4.401324 10.880127 8.836430 7.161362 7.042748 39 H 6.755793 12.872462 10.486156 9.439936 9.309651 40 H 7.151526 11.626054 8.227755 9.036205 8.973979 41 H 4.956442 9.342191 5.957303 6.587407 6.559553 42 H 4.939419 6.225820 2.343432 3.304142 4.062891 43 H 3.918029 6.718728 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948118 6.042039 0.000000 10 N 15.578029 14.374481 13.543066 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536797 12 C 1.318908 2.208709 1.348748 6.807345 14.331875 13 C 3.595569 2.429320 1.440551 4.684515 12.123627 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957681 4.649214 12.061623 16 C 4.475277 3.854998 3.560114 5.577739 12.911370 17 C 5.184795 4.482951 4.553411 6.620057 13.697037 18 C 5.900346 4.717791 5.056472 6.861021 13.665610 19 C 5.866119 4.240663 4.605394 6.137527 12.895303 20 C 5.215633 3.514259 3.595239 5.044303 12.108644 21 C 5.781670 4.612975 3.777322 2.381982 9.932369 22 C 6.754643 5.852602 4.859781 1.339154 8.902269 23 C 8.480511 7.990602 6.830282 2.306854 7.773968 24 C 8.884561 8.037237 7.014759 1.343506 6.862568 25 C 10.305958 9.343186 8.376689 2.437962 5.390933 26 C 11.301920 10.508391 9.462052 3.719417 4.831975 27 C 12.620203 11.729116 10.728531 4.859946 3.508642 28 C 13.029852 11.914605 11.030859 5.061413 2.592649 29 C 12.182522 10.905694 10.120759 4.213868 3.512525 30 C 10.813796 9.585579 8.770748 2.828774 4.834503 31 C 14.433380 13.265031 12.412370 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595173 14.025319 34 H 4.273052 4.199362 3.669167 5.785435 13.146953 35 H 6.747835 5.627422 6.073649 7.770599 14.310383 36 H 6.292397 4.772207 4.192589 2.556567 9.723059 37 H 9.198246 8.888474 7.676601 3.343991 7.714994 38 H 11.147116 10.566940 9.434984 4.079183 5.631210 39 H 13.417755 12.633816 11.585508 5.824471 3.488062 40 H 12.681064 11.251194 10.572454 4.851356 3.494584 41 H 10.218704 8.839075 8.129417 2.461590 5.654824 42 H 4.204201 2.490410 2.050041 4.793420 11.998969 43 H 3.981910 3.228107 2.077921 4.571241 11.838332 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194720 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973238 3.589397 2.570623 1.398610 17 C 4.850755 4.975852 4.737649 3.845886 2.404916 18 C 5.262222 5.745078 5.127857 4.377378 2.807529 19 C 5.081482 5.565774 4.436181 3.846979 2.400049 20 C 4.552988 4.669433 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580594 2.571670 3.621121 23 C 8.841167 7.195529 5.650438 4.743409 5.855089 24 C 9.039272 7.619397 5.695111 4.798117 5.768094 25 C 10.400923 9.043796 7.012341 6.164793 7.039776 26 C 11.509347 10.012560 8.131273 7.303397 8.254864 27 C 12.774088 11.334865 9.365832 8.561145 9.447984 28 C 13.040302 11.776567 9.626634 8.842445 9.595784 29 C 12.078877 10.971222 8.707090 7.933532 8.578062 30 C 10.736702 9.601398 7.367140 6.560581 7.248409 31 C 14.413014 13.184203 10.998360 10.236346 10.948525 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178595 34 H 4.476452 3.726461 3.814477 2.793124 2.177823 35 H 6.067664 6.713539 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672326 37 H 9.666933 7.913517 6.563190 5.689704 6.816545 38 H 11.481268 9.846253 8.173407 7.352789 8.398459 39 H 13.641688 12.119743 10.246291 9.451094 10.383335 40 H 12.469295 11.511974 9.159508 8.424867 8.945169 41 H 10.031194 9.057592 6.731278 5.943819 6.505294 42 H 3.738979 3.335165 1.088227 2.174968 2.830046 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990838 4.258808 2.993474 22 C 4.496932 5.669810 6.089223 5.470139 4.288868 23 C 6.443193 7.632943 8.229566 7.774562 6.664532 24 C 6.548694 7.633815 7.999295 7.380101 6.304285 25 C 7.851823 8.847352 9.090765 8.413265 7.412853 26 C 8.979915 10.010949 10.346715 9.736221 8.728459 27 C 10.203114 11.171045 11.414703 10.762302 9.809447 28 C 10.436164 11.302931 11.375522 10.633692 9.759848 29 C 9.488973 10.292179 10.250904 9.440880 8.607175 30 C 8.163720 9.024848 9.053232 8.259839 7.358775 31 C 11.795121 12.613649 12.624025 11.864166 11.041695 32 H 5.005561 5.248924 5.513553 5.407297 5.112090 33 H 4.298768 5.443529 6.359315 6.229807 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898283 2.685515 37 H 7.298827 8.492486 9.167842 8.784359 7.692204 38 H 9.029301 10.128595 10.602708 10.077409 9.028763 39 H 11.088534 12.080375 12.383986 11.772539 10.809207 40 H 9.900596 10.605982 10.423782 9.553109 8.808431 41 H 7.490964 8.284572 8.200080 7.335850 6.471753 42 H 4.057577 5.019979 5.112656 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537114 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033159 4.736673 3.022747 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220265 4.269945 2.798287 29 C 6.471813 5.546467 4.968244 3.758878 2.422719 30 C 5.106328 4.161621 3.791412 2.479558 1.402105 31 C 8.800374 7.748970 6.625304 5.700065 4.228426 32 H 6.612668 7.826214 9.879503 10.032858 11.374714 33 H 4.664094 5.294520 6.644904 7.241353 8.686904 34 H 3.877925 4.602575 6.254230 6.589415 7.958682 35 H 6.017405 7.071573 9.156903 8.892214 9.919490 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496398 1.081311 2.233822 2.940845 38 H 6.219148 4.854647 2.718950 2.747662 2.166344 39 H 8.166647 6.883727 5.063788 4.656661 3.406818 40 H 6.950097 6.186250 5.913345 4.627141 3.406991 41 H 4.470018 3.766177 4.061770 2.666666 2.147617 42 H 2.704528 3.907150 6.125393 5.930429 7.121784 43 H 2.774475 3.498902 5.240918 5.406955 6.719442 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514773 13.762907 13.980269 12.975099 11.647441 33 H 9.542518 10.893588 11.451539 10.755940 9.386312 34 H 8.972997 10.252537 10.626297 9.791791 8.445579 35 H 11.171585 12.191714 12.097101 10.955527 9.814584 36 H 6.257554 7.326544 7.312981 6.216658 4.919299 37 H 2.892375 4.226071 5.273717 5.306893 4.315680 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324847 9.473216 9.583811 8.563350 7.278418 43 H 7.728768 8.978024 9.337699 8.526213 7.202064 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870289 4.163016 0.000000 34 H 12.012839 5.207629 3.827114 0.000000 35 H 13.300742 6.174460 7.348737 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833237 37 H 6.606348 10.720660 7.257667 7.001220 10.079058 38 H 4.580096 12.516851 9.272411 8.892870 11.458233 39 H 2.671814 14.649739 11.612877 11.070328 13.162591 40 H 2.675402 13.315053 11.383894 10.304200 11.068609 41 H 4.599145 10.896256 8.953769 7.886446 8.948007 42 H 10.905726 4.580045 3.836975 4.518339 6.150422 43 H 10.711540 5.130924 2.772921 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615600 2.223469 0.000000 39 H 8.329291 4.671251 2.453896 0.000000 40 H 6.537297 6.331604 4.959601 4.303347 0.000000 41 H 4.105433 4.795780 4.299968 4.959029 2.482000 42 H 2.687251 7.101647 8.496496 10.406126 8.900108 43 H 3.322581 6.073731 7.688760 9.800056 9.057609 41 42 43 41 H 0.000000 42 H 6.537965 0.000000 43 H 6.687927 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156150 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350261010 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000033 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2155. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2858 1380. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2155. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3268 1804. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000338 -0.000000031 -0.000000033 2 9 -0.000000767 -0.000000179 0.000000366 3 9 -0.000000553 0.000000155 -0.000000033 4 8 -0.000000060 0.000000093 -0.000000123 5 1 -0.000000112 -0.000000037 0.000000030 6 7 -0.000000679 0.000000420 -0.000000500 7 7 -0.000000613 0.000000370 -0.000000379 8 7 -0.000000549 0.000000351 -0.000000423 9 7 0.000000242 -0.000000043 0.000000010 10 7 0.000001131 -0.000000423 0.000000353 11 6 -0.000000778 0.000000478 -0.000000422 12 6 -0.000000259 0.000000395 -0.000000388 13 6 -0.000000358 0.000000288 -0.000000341 14 6 -0.000000201 0.000000266 -0.000000167 15 6 -0.000000441 -0.000000085 0.000000066 16 6 -0.000000490 -0.000000024 0.000000150 17 6 -0.000000707 -0.000000039 0.000000249 18 6 -0.000000843 -0.000000056 0.000000346 19 6 -0.000000909 -0.000000129 0.000000102 20 6 -0.000000695 0.000000056 -0.000000001 21 6 -0.000000083 0.000000046 -0.000000123 22 6 0.000000169 -0.000000007 0.000000052 23 6 0.000000612 -0.000000106 0.000000014 24 6 0.000000499 -0.000000151 0.000000100 25 6 0.000000617 -0.000000180 0.000000133 26 6 0.000000897 -0.000000232 0.000000117 27 6 0.000001006 -0.000000332 0.000000186 28 6 0.000000892 -0.000000314 0.000000245 29 6 0.000000661 -0.000000219 0.000000208 30 6 0.000000517 -0.000000205 0.000000153 31 6 0.000001005 -0.000000345 0.000000371 32 1 -0.000000972 0.000000473 -0.000000458 33 1 -0.000000212 0.000000351 -0.000000416 34 1 -0.000000405 -0.000000048 0.000000128 35 1 -0.000001010 -0.000000205 0.000000435 36 1 -0.000000204 0.000000065 -0.000000033 37 1 0.000000773 -0.000000118 0.000000027 38 1 0.000000979 -0.000000198 0.000000096 39 1 0.000001204 -0.000000320 0.000000209 40 1 0.000000543 -0.000000264 0.000000282 41 1 0.000000323 -0.000000165 0.000000173 42 1 -0.000000388 0.000000313 -0.000000347 43 1 -0.000000118 0.000000339 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001204 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000024 Search for a local minimum. Step number 228 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 2.41D-11 DEPred=-5.19D-12 R=-4.64D+00 Trust test=-4.64D+00 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-9.61416660D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 -0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 -0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 -0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 -0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10561 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10156 -0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06304 -0.00000 0.00000 -0.00004 -0.00004 -3.06308 D80 0.07795 -0.00000 0.00000 -0.00004 -0.00004 0.07791 D81 0.09104 -0.00000 0.00000 -0.00004 -0.00004 0.09100 D82 -3.05115 -0.00000 0.00000 -0.00004 -0.00004 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.354844D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184804 5.343186 7.723525 2 9 0 -0.332777 7.422832 1.451169 3 9 0 2.956452 10.172031 4.812074 4 8 0 2.719898 5.928275 5.038334 5 1 0 1.770032 5.751496 5.008543 6 7 0 5.165566 6.084203 1.616187 7 7 0 4.921300 8.146245 2.518975 8 7 0 4.750163 7.190529 3.460047 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100704 9.169688 15.948711 11 6 0 5.167456 7.431754 1.436021 12 6 0 4.895175 5.971180 2.902124 13 6 0 4.418462 7.541085 4.817351 14 6 0 2.919770 7.320821 5.137692 15 6 0 2.017158 8.107174 4.122115 16 6 0 1.204389 7.406614 3.225047 17 6 0 0.443661 8.112372 2.303407 18 6 0 0.410583 9.510693 2.296939 19 6 0 1.250621 10.169608 3.163459 20 6 0 2.056176 9.500035 4.038300 21 6 0 2.568447 7.838159 6.474820 22 6 0 2.205177 7.114602 7.599464 23 6 0 1.744227 5.491289 9.353241 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086580 6.428556 12.150746 27 6 0 0.735326 6.902410 13.404879 28 6 0 0.556608 8.278248 13.604547 29 6 0 0.734906 9.169366 12.537027 30 6 0 1.085701 8.685215 11.287150 31 6 0 0.194127 8.770670 14.897385 32 1 0 5.361687 7.901453 0.481392 33 1 0 4.795019 5.055301 3.466189 34 1 0 1.195821 6.324221 3.179038 35 1 0 -0.316392 10.018549 1.665169 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577285 4.609405 9.956270 38 1 0 1.227719 5.360876 12.019492 39 1 0 0.600361 6.214919 14.232777 40 1 0 0.596808 10.233727 12.693958 41 1 0 1.225649 9.366191 10.455150 42 1 0 4.677846 8.588592 4.957664 43 1 0 5.001613 6.923054 5.505282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776667 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811280 7 N 6.514053 5.410070 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864654 3.653742 9 N 2.602368 7.636032 4.766688 4.205559 4.229005 10 N 9.355178 14.604249 11.592048 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566543 5.616408 5.005368 3.049108 3.775153 13 C 4.273855 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045319 2.347293 3.638119 2.787519 2.498044 17 C 6.330690 1.343365 4.104842 4.175087 3.827630 18 C 7.068508 2.372146 3.639330 5.067731 4.830368 19 C 6.705315 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891753 2.394595 2.672377 22 C 1.775872 6.658659 4.204976 2.869093 2.959777 23 C 1.694703 8.395686 6.633327 4.445370 4.352560 24 C 2.561587 8.533873 6.094022 4.903810 4.849484 25 C 3.994698 9.757132 7.091415 6.362677 6.285008 26 C 4.688753 10.839008 8.447848 7.314671 7.206704 27 C 6.067121 12.012613 9.458336 8.653702 8.537780 28 C 6.771413 12.215864 9.308773 9.142331 9.041469 29 C 6.317567 11.273268 8.100339 8.406858 8.332550 30 C 5.007655 10.017595 6.901951 7.022750 6.963901 31 C 8.196018 13.523868 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165824 33 H 5.002101 5.996649 5.601130 2.745879 3.466135 34 H 4.753197 2.555207 4.535667 2.436507 2.001205 35 H 8.051004 2.604575 4.542914 6.109634 5.808532 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159719 7.701147 5.218341 5.081489 38 H 4.401324 10.880085 8.836436 7.161362 7.042733 39 H 6.755793 12.872424 10.486160 9.439936 9.309640 40 H 7.151526 11.626073 8.227747 9.036206 8.973988 41 H 4.956443 9.342216 5.957295 6.587408 6.559566 42 H 4.939423 6.225821 2.343432 3.304142 4.062891 43 H 3.918035 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948120 6.042041 0.000000 10 N 15.578031 14.374483 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061618 16 C 4.475279 3.854999 3.560116 5.577735 12.911364 17 C 5.184798 4.482953 4.553413 6.620051 13.697027 18 C 5.900350 4.717794 5.056474 6.861014 13.665598 19 C 5.866122 4.240665 4.605396 6.137522 12.895293 20 C 5.215635 3.514260 3.595241 5.044301 12.108639 21 C 5.781670 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884564 8.037240 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390933 26 C 11.301930 10.508403 9.462065 3.719419 4.831976 27 C 12.620212 11.729126 10.728542 4.859947 3.508643 28 C 13.029854 11.914607 11.030862 5.061413 2.592649 29 C 12.182517 10.905688 10.120753 4.213867 3.512525 30 C 10.813791 9.585572 8.770741 2.828772 4.834504 31 C 14.433382 13.265033 12.412373 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025322 34 H 4.273054 4.199363 3.669169 5.785431 13.146947 35 H 6.747840 5.627425 6.073652 7.770591 14.310368 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198248 8.888477 7.676605 3.343991 7.714997 38 H 11.147133 10.566960 9.435006 4.079186 5.631210 39 H 13.417769 12.633831 11.585525 5.824473 3.488062 40 H 12.681053 11.251182 10.572442 4.851354 3.494584 41 H 10.218691 8.839059 8.129401 2.461586 5.654825 42 H 4.204201 2.490411 2.050041 4.793423 11.998971 43 H 3.981911 3.228107 2.077921 4.571245 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332063 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563214 1.569858 0.000000 16 C 4.348235 3.973242 3.589398 2.570623 1.398610 17 C 4.850757 4.975856 4.737650 3.845886 2.404916 18 C 5.262225 5.745082 5.127858 4.377378 2.807529 19 C 5.081485 5.565777 4.436182 3.846979 2.400049 20 C 4.552989 4.669436 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841170 7.195532 5.650442 4.743410 5.855085 24 C 9.039275 7.619400 5.695115 4.798117 5.768091 25 C 10.400925 9.043799 7.012345 6.164793 7.039772 26 C 11.509357 10.012572 8.131288 7.303399 8.254855 27 C 12.774097 11.334876 9.365845 8.561147 9.447976 28 C 13.040303 11.776570 9.626637 8.842445 9.595780 29 C 12.078871 10.971217 8.707082 7.933530 8.578062 30 C 10.736695 9.601393 7.367131 6.560579 7.248411 31 C 14.413016 13.184206 10.998362 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178598 34 H 4.476452 3.726465 3.814478 2.793124 2.177823 35 H 6.067669 6.713544 6.204266 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666935 7.913520 6.563194 5.689704 6.816541 38 H 11.481286 9.846274 8.173432 7.352794 8.398448 39 H 13.641702 12.119759 10.246310 9.451097 10.383324 40 H 12.469284 11.511963 9.159493 8.424864 8.945173 41 H 10.031180 9.057578 6.731259 5.943815 6.505301 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745117 2.395919 1.364770 0.000000 21 C 3.550762 4.689413 4.990836 4.258807 2.993473 22 C 4.496928 5.669806 6.089219 5.470135 4.288866 23 C 6.443186 7.632935 8.229557 7.774556 6.664529 24 C 6.548688 7.633807 7.999286 7.380095 6.304282 25 C 7.851816 8.847343 9.090755 8.413258 7.412849 26 C 8.979898 10.010927 10.346693 9.736206 8.728452 27 C 10.203098 11.171023 11.414681 10.762286 9.809439 28 C 10.436157 11.302921 11.375511 10.633683 9.759843 29 C 9.488976 10.292183 10.250907 9.440880 8.607174 30 C 8.163725 9.024854 9.053236 8.259841 7.358775 31 C 11.795115 12.613639 12.624014 11.864157 11.041690 32 H 5.005561 5.248925 5.513556 5.407299 5.112090 33 H 4.298772 5.443534 6.359319 6.229811 5.252069 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298821 8.492478 9.167833 8.784353 7.692201 38 H 9.029277 10.128562 10.602676 10.077388 9.028754 39 H 11.088512 12.080345 12.383956 11.772519 10.809197 40 H 9.900606 10.605996 10.423793 9.553115 8.808432 41 H 7.490980 8.284593 8.200099 7.335861 6.471758 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169838 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879505 10.032860 11.374716 33 H 4.664095 5.294522 6.644908 7.241356 8.686908 34 H 3.877924 4.602572 6.254224 6.589410 7.958676 35 H 6.017403 7.071567 9.156892 8.892203 9.919477 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940846 38 H 6.219153 4.854650 2.718948 2.747663 2.166344 39 H 8.166650 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186248 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704529 3.907152 6.125398 5.930434 7.121789 43 H 2.774476 3.498905 5.240926 5.406962 6.719449 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514782 13.762915 13.980270 12.975093 11.647435 33 H 9.542530 10.893599 11.451543 10.755936 9.386306 34 H 8.972980 10.252522 10.626291 9.791796 8.445585 35 H 11.171557 12.191686 12.097087 10.955529 9.814588 36 H 6.257557 7.326546 7.312980 6.216654 4.919294 37 H 2.892374 4.226071 5.273720 5.306897 4.315684 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324864 9.473231 9.583814 8.563341 7.278408 43 H 7.728790 8.978044 9.337704 8.526203 7.202053 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012834 5.207628 3.827119 0.000000 35 H 13.300728 6.174464 7.348742 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606351 10.720661 7.257671 7.001213 10.079047 38 H 4.580096 12.516867 9.272432 8.892844 11.458193 39 H 2.671814 14.649751 11.612894 11.070306 13.162553 40 H 2.675402 13.315042 11.383883 10.304212 11.068623 41 H 4.599145 10.896243 8.953756 7.886462 8.948029 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711545 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615606 2.223463 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537290 6.331609 4.959600 4.303347 0.000000 41 H 4.105424 4.795784 4.299968 4.959029 2.482000 42 H 2.687251 7.101652 8.496525 10.406148 8.900089 43 H 3.322580 6.073737 7.688797 9.800084 9.057589 41 42 43 41 H 0.000000 42 H 6.537941 0.000000 43 H 6.687900 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156147 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350505603 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1814. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2557 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2157 428. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000406 0.000000006 -0.000000063 2 9 -0.000000777 -0.000000183 0.000000349 3 9 -0.000000625 0.000000109 -0.000000092 4 8 -0.000000103 0.000000106 -0.000000099 5 1 -0.000000030 0.000000015 0.000000016 6 7 -0.000000514 0.000000441 -0.000000439 7 7 -0.000000784 0.000000394 -0.000000388 8 7 -0.000000360 0.000000372 -0.000000361 9 7 0.000000264 -0.000000080 0.000000076 10 7 0.000001129 -0.000000421 0.000000360 11 6 -0.000000772 0.000000421 -0.000000448 12 6 -0.000000536 0.000000377 -0.000000437 13 6 -0.000000238 0.000000296 -0.000000320 14 6 -0.000000248 -0.000000018 -0.000000073 15 6 -0.000000490 0.000000152 -0.000000011 16 6 -0.000000528 -0.000000055 0.000000131 17 6 -0.000000736 -0.000000160 0.000000274 18 6 -0.000000918 -0.000000147 0.000000245 19 6 -0.000000766 0.000000018 0.000000245 20 6 -0.000000584 0.000000028 0.000000089 21 6 -0.000000094 0.000000061 0.000000006 22 6 0.000000137 -0.000000009 -0.000000087 23 6 0.000000565 -0.000000086 0.000000042 24 6 0.000000487 -0.000000078 0.000000025 25 6 0.000000649 -0.000000179 0.000000123 26 6 0.000000880 -0.000000203 0.000000149 27 6 0.000001028 -0.000000245 0.000000198 28 6 0.000000892 -0.000000298 0.000000241 29 6 0.000000616 -0.000000301 0.000000256 30 6 0.000000507 -0.000000202 0.000000196 31 6 0.000001036 -0.000000387 0.000000262 32 1 -0.000000958 0.000000484 -0.000000458 33 1 -0.000000214 0.000000363 -0.000000440 34 1 -0.000000392 -0.000000032 0.000000103 35 1 -0.000001049 -0.000000166 0.000000378 36 1 -0.000000183 0.000000041 -0.000000036 37 1 0.000000780 -0.000000130 0.000000034 38 1 0.000001000 -0.000000202 0.000000093 39 1 0.000001222 -0.000000304 0.000000196 40 1 0.000000536 -0.000000298 0.000000273 41 1 0.000000305 -0.000000175 0.000000164 42 1 -0.000000403 0.000000320 -0.000000343 43 1 -0.000000139 0.000000350 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001222 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000020 Search for a local minimum. Step number 229 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -4.55D-11 DEPred=-5.35D-12 R= 8.49D+00 Trust test= 8.49D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-6.73192355D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32773 D22 -2.40450 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10561 D52 -0.03631 0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06308 0.00000 0.00000 0.00003 0.00003 -3.06305 D80 0.07791 0.00000 0.00000 0.00003 0.00003 0.07794 D81 0.09100 0.00000 0.00000 0.00003 0.00003 0.09104 D82 -3.05119 0.00000 0.00000 0.00003 0.00003 -3.05116 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13090 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.401105D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184794 5.343186 7.723524 2 9 0 -0.332772 7.422847 1.451161 3 9 0 2.956460 10.172030 4.812077 4 8 0 2.719888 5.928275 5.038332 5 1 0 1.770021 5.751500 5.008540 6 7 0 5.165562 6.084196 1.616190 7 7 0 4.921304 8.146239 2.518980 8 7 0 4.750160 7.190522 3.460050 9 7 0 1.883255 7.714276 8.752760 10 7 0 -0.100700 9.169685 15.948714 11 6 0 5.167460 7.431748 1.436025 12 6 0 4.895167 5.971173 2.902125 13 6 0 4.418459 7.541077 4.817354 14 6 0 2.919765 7.320820 5.137692 15 6 0 2.017159 8.107178 4.122114 16 6 0 1.204390 7.406622 3.225043 17 6 0 0.443667 8.112383 2.303402 18 6 0 0.410596 9.510705 2.296933 19 6 0 1.250634 10.169616 3.163456 20 6 0 2.056184 9.500038 4.038300 21 6 0 2.568443 7.838158 6.474820 22 6 0 2.205171 7.114602 7.599463 23 6 0 1.744220 5.491290 9.353241 24 6 0 1.633762 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086616 6.428559 12.150755 27 6 0 0.735363 6.902413 13.404889 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734872 9.169362 12.537020 30 6 0 1.085667 8.685212 11.287143 31 6 0 0.194130 8.770668 14.897387 32 1 0 5.361696 7.901447 0.481398 33 1 0 4.795005 5.055294 3.466188 34 1 0 1.195817 6.324228 3.179032 35 1 0 -0.316374 10.018564 1.665161 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577274 4.609406 9.956269 38 1 0 1.227785 5.360882 12.019507 39 1 0 0.600427 6.214924 14.232793 40 1 0 0.596747 10.233721 12.693946 41 1 0 1.225587 9.366186 10.455137 42 1 0 4.677847 8.588583 4.957669 43 1 0 5.001606 6.923043 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071468 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776670 4.457587 4.581192 0.966635 0.000000 6 N 6.836198 5.661351 5.639522 4.209121 4.811281 7 N 6.514051 5.410068 3.636308 4.014067 4.675817 8 N 5.307632 5.470448 3.732925 2.864655 3.653742 9 N 2.602368 7.636037 4.766688 4.205559 4.229006 10 N 9.355177 14.604258 11.592050 11.725992 11.613397 11 C 7.265743 5.500259 4.878052 4.607348 5.208521 12 C 5.566541 5.616404 5.005367 3.049108 3.775153 13 C 4.273852 5.824038 3.009880 2.352681 3.202087 14 C 3.337325 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045323 2.347293 3.638119 2.787519 2.498044 17 C 6.330695 1.343365 4.104842 4.175088 3.827631 18 C 7.068513 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658663 4.204976 2.869093 2.959778 23 C 1.694703 8.395693 6.633327 4.445370 4.352562 24 C 2.561587 8.533880 6.094021 4.903810 4.849485 25 C 3.994698 9.757140 7.091415 6.362677 6.285010 26 C 4.688753 10.839030 8.447845 7.314671 7.206711 27 C 6.067120 12.012634 9.458335 8.653702 8.537786 28 C 6.771412 12.215873 9.308774 9.142330 9.041470 29 C 6.317567 11.273263 8.100343 8.406858 8.332546 30 C 5.007654 10.017588 6.901955 7.022750 6.963897 31 C 8.196017 13.523877 10.550250 10.566911 10.458877 32 H 8.311786 5.796245 5.449356 5.624785 6.165826 33 H 5.002098 5.996643 5.601130 2.745878 3.466133 34 H 4.753201 2.555207 4.535667 2.436507 2.001206 35 H 8.051010 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159727 7.701147 5.218341 5.081491 38 H 4.401324 10.880118 8.836431 7.161362 7.042745 39 H 6.755793 12.872454 10.486157 9.439936 9.309649 40 H 7.151526 11.626058 8.227753 9.036205 8.973981 41 H 4.956442 9.342196 5.957301 6.587407 6.559556 42 H 4.939420 6.225820 2.343432 3.304141 4.062891 43 H 3.918030 6.718728 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948118 6.042040 0.000000 10 N 15.578030 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536797 12 C 1.318908 2.208709 1.348748 6.807346 14.331875 13 C 3.595569 2.429320 1.440551 4.684515 12.123627 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957681 4.649214 12.061622 16 C 4.475278 3.854998 3.560115 5.577738 12.911369 17 C 5.184795 4.482952 4.553411 6.620055 13.697035 18 C 5.900346 4.717792 5.056472 6.861019 13.665607 19 C 5.866119 4.240663 4.605394 6.137526 12.895301 20 C 5.215633 3.514259 3.595239 5.044303 12.108643 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990603 6.830283 2.306854 7.773969 24 C 8.884562 8.037237 7.014760 1.343506 6.862568 25 C 10.305959 9.343187 8.376689 2.437962 5.390933 26 C 11.301923 10.508394 9.462055 3.719418 4.831975 27 C 12.620205 11.729118 10.728533 4.859946 3.508642 28 C 13.029853 11.914605 11.030860 5.061413 2.592649 29 C 12.182521 10.905692 10.120758 4.213868 3.512525 30 C 10.813795 9.585577 8.770746 2.828773 4.834504 31 C 14.433381 13.265031 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273052 4.199362 3.669168 5.785434 13.146952 35 H 6.747835 5.627422 6.073650 7.770597 14.310380 36 H 6.292397 4.772207 4.192588 2.556567 9.723059 37 H 9.198247 8.888475 7.676602 3.343991 7.714995 38 H 11.147120 10.566944 9.434989 4.079184 5.631210 39 H 13.417759 12.633819 11.585511 5.824471 3.488062 40 H 12.681061 11.251191 10.572452 4.851355 3.494584 41 H 10.218701 8.839071 8.129414 2.461589 5.654824 42 H 4.204201 2.490410 2.050041 4.793420 11.998969 43 H 3.981910 3.228107 2.077921 4.571242 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850755 4.975852 4.737649 3.845886 2.404916 18 C 5.262222 5.745078 5.127857 4.377378 2.807529 19 C 5.081482 5.565774 4.436181 3.846979 2.400049 20 C 4.552987 4.669434 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580594 2.571670 3.621120 23 C 8.841168 7.195530 5.650439 4.743410 5.855088 24 C 9.039273 7.619398 5.695112 4.798117 5.768094 25 C 10.400923 9.043797 7.012342 6.164793 7.039775 26 C 11.509349 10.012563 8.131276 7.303397 8.254862 27 C 12.774090 11.334868 9.365834 8.561146 9.447983 28 C 13.040302 11.776568 9.626635 8.842445 9.595783 29 C 12.078876 10.971221 8.707088 7.933531 8.578062 30 C 10.736700 9.601397 7.367138 6.560581 7.248410 31 C 14.413015 13.184204 10.998360 10.236346 10.948524 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178595 34 H 4.476452 3.726462 3.814478 2.793124 2.177823 35 H 6.067665 6.713540 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909331 2.193814 2.672326 37 H 9.666934 7.913518 6.563191 5.689704 6.816544 38 H 11.481272 9.846258 8.173412 7.352790 8.398456 39 H 13.641691 12.119746 10.246295 9.451095 10.383333 40 H 12.469292 11.511972 9.159504 8.424866 8.945170 41 H 10.031191 9.057589 6.731274 5.943818 6.505295 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990837 4.258808 2.993474 22 C 4.496931 5.669809 6.089223 5.470138 4.288868 23 C 6.443191 7.632942 8.229564 7.774561 6.664532 24 C 6.548693 7.633813 7.999293 7.380100 6.304285 25 C 7.851821 8.847350 9.090763 8.413263 7.412852 26 C 8.979911 10.010945 10.346711 9.736218 8.728458 27 C 10.203111 11.171040 11.414698 10.762298 9.809445 28 C 10.436162 11.302929 11.375519 10.633690 9.759847 29 C 9.488974 10.292180 10.250905 9.440880 8.607175 30 C 8.163721 9.024849 9.053233 8.259840 7.358775 31 C 11.795120 12.613647 12.624023 11.864164 11.041694 32 H 5.005561 5.248924 5.513554 5.407297 5.112089 33 H 4.298768 5.443529 6.359315 6.229807 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898283 2.685515 37 H 7.298826 8.492485 9.167840 8.784357 7.692204 38 H 9.029296 10.128588 10.602701 10.077404 9.028761 39 H 11.088529 12.080369 12.383980 11.772535 10.809205 40 H 9.900598 10.605985 10.423784 9.553110 8.808431 41 H 7.490967 8.284576 8.200084 7.335852 6.471754 42 H 4.057577 5.019979 5.112657 4.179073 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220265 4.269945 2.798287 29 C 6.471813 5.546467 4.968245 3.758878 2.422719 30 C 5.106327 4.161621 3.791413 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228426 32 H 6.612668 7.826214 9.879503 10.032859 11.374715 33 H 4.664095 5.294521 6.644905 7.241354 8.686905 34 H 3.877925 4.602575 6.254229 6.589414 7.958681 35 H 6.017405 7.071572 9.156900 8.892212 9.919487 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219149 4.854648 2.718950 2.747662 2.166344 39 H 8.166647 6.883727 5.063788 4.656661 3.406818 40 H 6.950096 6.186250 5.913346 4.627141 3.406991 41 H 4.470017 3.766177 4.061770 2.666666 2.147617 42 H 2.704528 3.907150 6.125394 5.930430 7.121785 43 H 2.774476 3.498903 5.240920 5.406957 6.719444 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514775 13.762908 13.980269 12.975097 11.647439 33 H 9.542521 10.893590 11.451540 10.755940 9.386311 34 H 8.972993 10.252534 10.626296 9.791792 8.445580 35 H 11.171580 12.191709 12.097098 10.955528 9.814585 36 H 6.257555 7.326544 7.312980 6.216657 4.919298 37 H 2.892375 4.226071 5.273718 5.306894 4.315681 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324850 9.473219 9.583811 8.563348 7.278416 43 H 7.728773 8.978028 9.337700 8.526211 7.202062 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870290 4.163016 0.000000 34 H 12.012838 5.207629 3.827115 0.000000 35 H 13.300739 6.174460 7.348738 4.269267 0.000000 36 H 8.629068 6.802467 5.446031 4.514025 5.833237 37 H 6.606348 10.720661 7.257669 7.001219 10.079056 38 H 4.580096 12.516855 9.272416 8.892865 11.458225 39 H 2.671814 14.649741 11.612881 11.070324 13.162583 40 H 2.675402 13.315051 11.383892 10.304203 11.068612 41 H 4.599145 10.896253 8.953767 7.886449 8.948012 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711542 5.130924 2.772921 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615601 2.223468 0.000000 39 H 8.329292 4.671250 2.453896 0.000000 40 H 6.537296 6.331605 4.959600 4.303347 0.000000 41 H 4.105431 4.795781 4.299968 4.959029 2.482000 42 H 2.687251 7.101648 8.496502 10.406130 8.900103 43 H 3.322580 6.073732 7.688768 9.800062 9.057605 41 42 43 41 H 0.000000 42 H 6.537960 0.000000 43 H 6.687922 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350408819 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000027 0.000016 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1924 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2600 1226. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000342 -0.000000029 -0.000000034 2 9 -0.000000769 -0.000000180 0.000000365 3 9 -0.000000564 0.000000146 -0.000000044 4 8 -0.000000068 0.000000091 -0.000000121 5 1 -0.000000102 -0.000000030 0.000000028 6 7 -0.000000668 0.000000434 -0.000000480 7 7 -0.000000626 0.000000390 -0.000000388 8 7 -0.000000535 0.000000341 -0.000000398 9 7 0.000000238 -0.000000049 0.000000023 10 7 0.000001131 -0.000000423 0.000000353 11 6 -0.000000775 0.000000449 -0.000000433 12 6 -0.000000278 0.000000386 -0.000000420 13 6 -0.000000347 0.000000292 -0.000000333 14 6 -0.000000210 0.000000229 -0.000000155 15 6 -0.000000440 -0.000000055 0.000000061 16 6 -0.000000497 -0.000000031 0.000000144 17 6 -0.000000714 -0.000000060 0.000000247 18 6 -0.000000852 -0.000000070 0.000000328 19 6 -0.000000888 -0.000000099 0.000000125 20 6 -0.000000679 0.000000055 0.000000016 21 6 -0.000000087 0.000000049 -0.000000103 22 6 0.000000167 -0.000000016 0.000000047 23 6 0.000000609 -0.000000099 0.000000009 24 6 0.000000504 -0.000000138 0.000000091 25 6 0.000000621 -0.000000178 0.000000128 26 6 0.000000897 -0.000000230 0.000000116 27 6 0.000001009 -0.000000326 0.000000188 28 6 0.000000892 -0.000000311 0.000000244 29 6 0.000000658 -0.000000226 0.000000207 30 6 0.000000514 -0.000000206 0.000000157 31 6 0.000001007 -0.000000348 0.000000364 32 1 -0.000000972 0.000000474 -0.000000454 33 1 -0.000000212 0.000000359 -0.000000419 34 1 -0.000000403 -0.000000047 0.000000127 35 1 -0.000001018 -0.000000198 0.000000427 36 1 -0.000000202 0.000000065 -0.000000035 37 1 0.000000773 -0.000000117 0.000000026 38 1 0.000000981 -0.000000199 0.000000096 39 1 0.000001206 -0.000000319 0.000000208 40 1 0.000000542 -0.000000268 0.000000281 41 1 0.000000320 -0.000000167 0.000000174 42 1 -0.000000387 0.000000320 -0.000000347 43 1 -0.000000119 0.000000339 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001206 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000018 Search for a local minimum. Step number 230 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 2.59D-11 DEPred=-3.40D-12 R=-7.62D+00 Trust test=-7.62D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-5.64136234D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 -0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 -0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 -0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32773 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40450 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10561 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00003 -0.00003 -3.06307 D80 0.07794 -0.00000 0.00000 -0.00003 -0.00003 0.07791 D81 0.09104 -0.00000 0.00000 -0.00003 -0.00003 0.09100 D82 -3.05116 -0.00000 0.00000 -0.00003 -0.00003 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.028318D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184803 5.343186 7.723525 2 9 0 -0.332776 7.422832 1.451169 3 9 0 2.956452 10.172031 4.812074 4 8 0 2.719898 5.928275 5.038334 5 1 0 1.770032 5.751497 5.008543 6 7 0 5.165566 6.084202 1.616188 7 7 0 4.921300 8.146245 2.518976 8 7 0 4.750162 7.190529 3.460048 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100704 9.169688 15.948711 11 6 0 5.167457 7.431754 1.436021 12 6 0 4.895175 5.971180 2.902124 13 6 0 4.418462 7.541085 4.817351 14 6 0 2.919769 7.320821 5.137692 15 6 0 2.017158 8.107174 4.122115 16 6 0 1.204389 7.406614 3.225047 17 6 0 0.443661 8.112372 2.303407 18 6 0 0.410584 9.510694 2.296939 19 6 0 1.250621 10.169609 3.163459 20 6 0 2.056177 9.500035 4.038300 21 6 0 2.568447 7.838159 6.474820 22 6 0 2.205177 7.114602 7.599464 23 6 0 1.744226 5.491289 9.353241 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086582 6.428556 12.150746 27 6 0 0.735328 6.902411 13.404880 28 6 0 0.556608 8.278248 13.604547 29 6 0 0.734904 9.169366 12.537026 30 6 0 1.085700 8.685215 11.287149 31 6 0 0.194127 8.770670 14.897385 32 1 0 5.361688 7.901452 0.481393 33 1 0 4.795018 5.055301 3.466189 34 1 0 1.195821 6.324221 3.179037 35 1 0 -0.316391 10.018550 1.665169 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577285 4.609405 9.956270 38 1 0 1.227722 5.360876 12.019493 39 1 0 0.600364 6.214920 14.232778 40 1 0 0.596805 10.233727 12.693958 41 1 0 1.225646 9.366191 10.455149 42 1 0 4.677846 8.588592 4.957665 43 1 0 5.001612 6.923054 5.505282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071463 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776667 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811280 7 N 6.514053 5.410070 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864654 3.653742 9 N 2.602368 7.636032 4.766688 4.205559 4.229006 10 N 9.355177 14.604249 11.592048 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566543 5.616408 5.005368 3.049108 3.775153 13 C 4.273855 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045320 2.347293 3.638119 2.787519 2.498044 17 C 6.330691 1.343365 4.104842 4.175088 3.827630 18 C 7.068509 2.372146 3.639330 5.067731 4.830369 19 C 6.705315 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891753 2.394595 2.672377 22 C 1.775872 6.658659 4.204976 2.869093 2.959777 23 C 1.694703 8.395686 6.633327 4.445370 4.352560 24 C 2.561587 8.533873 6.094022 4.903810 4.849484 25 C 3.994698 9.757133 7.091415 6.362677 6.285008 26 C 4.688753 10.839009 8.447848 7.314671 7.206704 27 C 6.067121 12.012614 9.458336 8.653702 8.537780 28 C 6.771413 12.215865 9.308773 9.142331 9.041469 29 C 6.317567 11.273268 8.100339 8.406858 8.332550 30 C 5.007655 10.017595 6.901952 7.022750 6.963901 31 C 8.196018 13.523869 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165825 33 H 5.002101 5.996648 5.601130 2.745879 3.466135 34 H 4.753197 2.555207 4.535667 2.436507 2.001205 35 H 8.051005 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159719 7.701147 5.218341 5.081489 38 H 4.401324 10.880087 8.836436 7.161362 7.042734 39 H 6.755793 12.872426 10.486160 9.439936 9.309640 40 H 7.151526 11.626072 8.227748 9.036206 8.973988 41 H 4.956443 9.342215 5.957295 6.587408 6.559565 42 H 4.939423 6.225821 2.343432 3.304142 4.062891 43 H 3.918035 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948120 6.042041 0.000000 10 N 15.578031 14.374483 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577735 12.911364 17 C 5.184798 4.482953 4.553413 6.620051 13.697028 18 C 5.900349 4.717794 5.056474 6.861015 13.665599 19 C 5.866122 4.240665 4.605396 6.137523 12.895294 20 C 5.215635 3.514260 3.595241 5.044301 12.108639 21 C 5.781670 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884564 8.037240 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390933 26 C 11.301930 10.508402 9.462065 3.719419 4.831976 27 C 12.620212 11.729126 10.728541 4.859947 3.508643 28 C 13.029854 11.914607 11.030862 5.061413 2.592649 29 C 12.182517 10.905688 10.120753 4.213867 3.512525 30 C 10.813791 9.585572 8.770741 2.828772 4.834504 31 C 14.433382 13.265033 12.412373 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273053 4.199363 3.669169 5.785431 13.146948 35 H 6.747839 5.627425 6.073652 7.770591 14.310369 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198248 8.888477 7.676604 3.343991 7.714997 38 H 11.147133 10.566959 9.435005 4.079186 5.631210 39 H 13.417768 12.633830 11.585524 5.824472 3.488062 40 H 12.681054 11.251182 10.572442 4.851354 3.494584 41 H 10.218692 8.839060 8.129402 2.461586 5.654825 42 H 4.204201 2.490411 2.050041 4.793423 11.998971 43 H 3.981911 3.228107 2.077921 4.571245 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563214 1.569858 0.000000 16 C 4.348235 3.973242 3.589398 2.570623 1.398610 17 C 4.850757 4.975856 4.737650 3.845886 2.404916 18 C 5.262225 5.745082 5.127858 4.377378 2.807529 19 C 5.081485 5.565777 4.436182 3.846979 2.400049 20 C 4.552989 4.669436 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841170 7.195532 5.650442 4.743410 5.855085 24 C 9.039274 7.619400 5.695115 4.798117 5.768091 25 C 10.400925 9.043799 7.012344 6.164793 7.039773 26 C 11.509356 10.012572 8.131287 7.303399 8.254856 27 C 12.774097 11.334875 9.365844 8.561147 9.447977 28 C 13.040303 11.776570 9.626637 8.842445 9.595780 29 C 12.078871 10.971217 8.707082 7.933530 8.578062 30 C 10.736696 9.601393 7.367132 6.560579 7.248411 31 C 14.413016 13.184206 10.998362 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178598 34 H 4.476452 3.726465 3.814478 2.793124 2.177823 35 H 6.067668 6.713544 6.204266 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666935 7.913520 6.563194 5.689704 6.816541 38 H 11.481285 9.846273 8.173431 7.352794 8.398448 39 H 13.641701 12.119758 10.246309 9.451097 10.383325 40 H 12.469284 11.511963 9.159493 8.424864 8.945173 41 H 10.031181 9.057579 6.731259 5.943815 6.505300 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395919 1.364770 0.000000 21 C 3.550762 4.689413 4.990836 4.258807 2.993473 22 C 4.496929 5.669806 6.089219 5.470135 4.288866 23 C 6.443187 7.632936 8.229558 7.774556 6.664529 24 C 6.548688 7.633807 7.999287 7.380096 6.304282 25 C 7.851817 8.847344 9.090756 8.413258 7.412849 26 C 8.979899 10.010928 10.346694 9.736207 8.728452 27 C 10.203099 11.171024 11.414682 10.762287 9.809440 28 C 10.436158 11.302922 11.375512 10.633684 9.759844 29 C 9.488976 10.292183 10.250907 9.440880 8.607174 30 C 8.163725 9.024854 9.053236 8.259841 7.358775 31 C 11.795116 12.613640 12.624015 11.864158 11.041690 32 H 5.005561 5.248925 5.513556 5.407299 5.112090 33 H 4.298772 5.443533 6.359319 6.229810 5.252069 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298821 8.492479 9.167834 8.784353 7.692201 38 H 9.029278 10.128564 10.602677 10.077389 9.028754 39 H 11.088513 12.080347 12.383958 11.772520 10.809197 40 H 9.900606 10.605996 10.423793 9.553115 8.808432 41 H 7.490979 8.284592 8.200098 7.335861 6.471757 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169838 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407371 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471811 5.546466 4.968246 3.758878 2.422719 30 C 5.106325 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644908 7.241356 8.686908 34 H 3.877924 4.602572 6.254224 6.589410 7.958676 35 H 6.017403 7.071568 9.156893 8.892204 9.919478 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940846 38 H 6.219153 4.854650 2.718949 2.747663 2.166344 39 H 8.166649 6.883728 5.063787 4.656661 3.406818 40 H 6.950093 6.186248 5.913347 4.627141 3.406991 41 H 4.470013 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125398 5.930434 7.121789 43 H 2.774476 3.498905 5.240925 5.406961 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514782 13.762914 13.980270 12.975093 11.647435 33 H 9.542530 10.893598 11.451542 10.755936 9.386306 34 H 8.972981 10.252522 10.626292 9.791795 8.445585 35 H 11.171559 12.191688 12.097088 10.955529 9.814589 36 H 6.257557 7.326546 7.312980 6.216654 4.919295 37 H 2.892374 4.226071 5.273719 5.306897 4.315683 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324864 9.473231 9.583814 8.563341 7.278408 43 H 7.728789 8.978043 9.337703 8.526203 7.202053 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012834 5.207629 3.827119 0.000000 35 H 13.300729 6.174464 7.348742 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606351 10.720661 7.257671 7.001214 10.079048 38 H 4.580096 12.516867 9.272431 8.892846 11.458195 39 H 2.671814 14.649751 11.612893 11.070307 13.162555 40 H 2.675402 13.315043 11.383884 10.304211 11.068623 41 H 4.599145 10.896244 8.953757 7.886462 8.948028 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711545 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615606 2.223463 0.000000 39 H 8.329295 4.671250 2.453895 0.000000 40 H 6.537290 6.331609 4.959600 4.303347 0.000000 41 H 4.105425 4.795784 4.299968 4.959029 2.482000 42 H 2.687251 7.101652 8.496524 10.406147 8.900090 43 H 3.322580 6.073737 7.688796 9.800083 9.057590 41 42 43 41 H 0.000000 42 H 6.537942 0.000000 43 H 6.687901 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156147 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350471622 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000026 -0.000015 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3043. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3281 341. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3043. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1311 953. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000397 0.000000003 -0.000000056 2 9 -0.000000773 -0.000000180 0.000000353 3 9 -0.000000615 0.000000117 -0.000000082 4 8 -0.000000097 0.000000106 -0.000000101 5 1 -0.000000039 0.000000009 0.000000018 6 7 -0.000000531 0.000000443 -0.000000444 7 7 -0.000000765 0.000000396 -0.000000391 8 7 -0.000000381 0.000000369 -0.000000364 9 7 0.000000266 -0.000000079 0.000000064 10 7 0.000001130 -0.000000422 0.000000359 11 6 -0.000000773 0.000000425 -0.000000444 12 6 -0.000000506 0.000000375 -0.000000434 13 6 -0.000000253 0.000000294 -0.000000321 14 6 -0.000000241 0.000000017 -0.000000080 15 6 -0.000000482 0.000000115 0.000000002 16 6 -0.000000527 -0.000000049 0.000000128 17 6 -0.000000733 -0.000000145 0.000000270 18 6 -0.000000912 -0.000000145 0.000000257 19 6 -0.000000786 0.000000014 0.000000224 20 6 -0.000000594 0.000000028 0.000000075 21 6 -0.000000093 0.000000058 -0.000000008 22 6 0.000000140 -0.000000002 -0.000000074 23 6 0.000000571 -0.000000089 0.000000038 24 6 0.000000486 -0.000000086 0.000000033 25 6 0.000000645 -0.000000180 0.000000125 26 6 0.000000881 -0.000000206 0.000000148 27 6 0.000001025 -0.000000250 0.000000198 28 6 0.000000892 -0.000000301 0.000000241 29 6 0.000000619 -0.000000294 0.000000255 30 6 0.000000508 -0.000000201 0.000000192 31 6 0.000001033 -0.000000384 0.000000269 32 1 -0.000000960 0.000000484 -0.000000458 33 1 -0.000000214 0.000000360 -0.000000435 34 1 -0.000000393 -0.000000033 0.000000107 35 1 -0.000001043 -0.000000170 0.000000385 36 1 -0.000000185 0.000000042 -0.000000037 37 1 0.000000779 -0.000000128 0.000000033 38 1 0.000000998 -0.000000201 0.000000093 39 1 0.000001221 -0.000000305 0.000000196 40 1 0.000000537 -0.000000295 0.000000273 41 1 0.000000307 -0.000000174 0.000000165 42 1 -0.000000401 0.000000318 -0.000000344 43 1 -0.000000136 0.000000350 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001221 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000015 Search for a local minimum. Step number 231 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -2.14D-11 DEPred=-3.03D-12 R= 7.06D+00 Trust test= 7.06D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-4.01884605D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 -0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 -0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 -0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 -0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40450 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20701 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06307 0.00000 0.00000 0.00002 0.00002 -3.06305 D80 0.07791 0.00000 0.00000 0.00002 0.00002 0.07794 D81 0.09100 0.00000 0.00000 0.00003 0.00003 0.09103 D82 -3.05119 0.00000 0.00000 0.00002 0.00002 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.031609D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184796 5.343186 7.723524 2 9 0 -0.332772 7.422844 1.451162 3 9 0 2.956459 10.172030 4.812076 4 8 0 2.719890 5.928275 5.038333 5 1 0 1.770023 5.751500 5.008540 6 7 0 5.165563 6.084197 1.616189 7 7 0 4.921303 8.146240 2.518979 8 7 0 4.750161 7.190523 3.460050 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100700 9.169686 15.948713 11 6 0 5.167459 7.431749 1.436024 12 6 0 4.895168 5.971174 2.902125 13 6 0 4.418459 7.541079 4.817353 14 6 0 2.919766 7.320820 5.137692 15 6 0 2.017159 8.107177 4.122114 16 6 0 1.204390 7.406620 3.225044 17 6 0 0.443666 8.112381 2.303403 18 6 0 0.410594 9.510703 2.296934 19 6 0 1.250632 10.169614 3.163457 20 6 0 2.056183 9.500037 4.038300 21 6 0 2.568444 7.838158 6.474820 22 6 0 2.205172 7.114602 7.599463 23 6 0 1.744221 5.491290 9.353241 24 6 0 1.633762 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086609 6.428558 12.150753 27 6 0 0.735356 6.902412 13.404887 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734878 9.169363 12.537022 30 6 0 1.085673 8.685213 11.287144 31 6 0 0.194129 8.770668 14.897387 32 1 0 5.361694 7.901448 0.481397 33 1 0 4.795007 5.055295 3.466188 34 1 0 1.195818 6.324227 3.179033 35 1 0 -0.316377 10.018561 1.665162 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577276 4.609406 9.956269 38 1 0 1.227773 5.360881 12.019504 39 1 0 0.600415 6.214923 14.232791 40 1 0 0.596758 10.233722 12.693948 41 1 0 1.225598 9.366187 10.455139 42 1 0 4.677847 8.588585 4.957668 43 1 0 5.001607 6.923045 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071467 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836198 5.661352 5.639522 4.209121 4.811281 7 N 6.514052 5.410068 3.636307 4.014067 4.675817 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636036 4.766688 4.205559 4.229006 10 N 9.355177 14.604256 11.592049 11.725992 11.613397 11 C 7.265744 5.500259 4.878052 4.607348 5.208520 12 C 5.566541 5.616405 5.005367 3.049108 3.775153 13 C 4.273852 5.824038 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045323 2.347293 3.638119 2.787519 2.498044 17 C 6.330694 1.343365 4.104842 4.175088 3.827631 18 C 7.068512 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395692 6.633327 4.445370 4.352562 24 C 2.561587 8.533879 6.094022 4.903810 4.849485 25 C 3.994698 9.757139 7.091415 6.362677 6.285010 26 C 4.688753 10.839026 8.447846 7.314671 7.206710 27 C 6.067120 12.012630 9.458335 8.653702 8.537785 28 C 6.771412 12.215872 9.308773 9.142330 9.041470 29 C 6.317567 11.273264 8.100342 8.406858 8.332547 30 C 5.007654 10.017589 6.901954 7.022750 6.963898 31 C 8.196017 13.523876 10.550250 10.566911 10.458877 32 H 8.311786 5.796245 5.449356 5.624785 6.165826 33 H 5.002099 5.996644 5.601130 2.745878 3.466133 34 H 4.753201 2.555207 4.535667 2.436507 2.001206 35 H 8.051009 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159725 7.701147 5.218341 5.081491 38 H 4.401324 10.880113 8.836432 7.161362 7.042743 39 H 6.755793 12.872449 10.486158 9.439936 9.309647 40 H 7.151526 11.626061 8.227752 9.036206 8.973982 41 H 4.956442 9.342200 5.957300 6.587407 6.559558 42 H 4.939420 6.225821 2.343432 3.304141 4.062891 43 H 3.918031 6.718728 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948118 6.042040 0.000000 10 N 15.578030 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536797 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684515 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649214 12.061621 16 C 4.475278 3.854998 3.560115 5.577738 12.911368 17 C 5.184796 4.482952 4.553411 6.620055 13.697034 18 C 5.900346 4.717792 5.056472 6.861019 13.665606 19 C 5.866119 4.240663 4.605394 6.137525 12.895299 20 C 5.215633 3.514259 3.595240 5.044302 12.108643 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990603 6.830283 2.306854 7.773969 24 C 8.884562 8.037238 7.014761 1.343506 6.862568 25 C 10.305960 9.343187 8.376690 2.437962 5.390933 26 C 11.301924 10.508395 9.462057 3.719418 4.831975 27 C 12.620206 11.729120 10.728535 4.859946 3.508642 28 C 13.029853 11.914605 11.030860 5.061413 2.592649 29 C 12.182520 10.905691 10.120757 4.213868 3.512525 30 C 10.813795 9.585576 8.770745 2.828773 4.834504 31 C 14.433381 13.265031 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273052 4.199362 3.669168 5.785433 13.146951 35 H 6.747836 5.627422 6.073650 7.770596 14.310379 36 H 6.292397 4.772207 4.192588 2.556567 9.723059 37 H 9.198247 8.888475 7.676603 3.343991 7.714995 38 H 11.147122 10.566947 9.434992 4.079184 5.631210 39 H 13.417760 12.633821 11.585514 5.824472 3.488062 40 H 12.681060 11.251189 10.572450 4.851355 3.494584 41 H 10.218699 8.839069 8.129411 2.461588 5.654825 42 H 4.204201 2.490410 2.050041 4.793420 11.998969 43 H 3.981910 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262222 5.745079 5.127857 4.377378 2.807529 19 C 5.081482 5.565774 4.436181 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580595 2.571670 3.621120 23 C 8.841168 7.195530 5.650439 4.743410 5.855087 24 C 9.039273 7.619398 5.695112 4.798117 5.768093 25 C 10.400923 9.043797 7.012342 6.164793 7.039775 26 C 11.509350 10.012565 8.131278 7.303397 8.254861 27 C 12.774091 11.334869 9.365836 8.561146 9.447981 28 C 13.040302 11.776568 9.626635 8.842445 9.595782 29 C 12.078875 10.971220 8.707087 7.933531 8.578062 30 C 10.736699 9.601396 7.367137 6.560581 7.248410 31 C 14.413015 13.184205 10.998361 10.236346 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726462 3.814478 2.793124 2.177823 35 H 6.067665 6.713540 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672326 37 H 9.666934 7.913518 6.563192 5.689704 6.816544 38 H 11.481275 9.846261 8.173416 7.352791 8.398455 39 H 13.641693 12.119749 10.246298 9.451095 10.383331 40 H 12.469291 11.511970 9.159502 8.424866 8.945170 41 H 10.031189 9.057587 6.731271 5.943818 6.505296 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496931 5.669808 6.089222 5.470137 4.288868 23 C 6.443191 7.632941 8.229563 7.774560 6.664531 24 C 6.548692 7.633812 7.999292 7.380099 6.304284 25 C 7.851821 8.847349 9.090762 8.413262 7.412852 26 C 8.979909 10.010941 10.346708 9.736216 8.728457 27 C 10.203109 11.171037 11.414695 10.762296 9.809444 28 C 10.436162 11.302928 11.375518 10.633689 9.759847 29 C 9.488974 10.292180 10.250905 9.440881 8.607175 30 C 8.163722 9.024850 9.053234 8.259840 7.358775 31 C 11.795119 12.613645 12.624021 11.864163 11.041693 32 H 5.005561 5.248924 5.513554 5.407297 5.112089 33 H 4.298769 5.443530 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870997 4.861632 3.898282 2.685515 37 H 7.298825 8.492484 9.167839 8.784357 7.692203 38 H 9.029293 10.128584 10.602697 10.077402 9.028760 39 H 11.088526 12.080365 12.383976 11.772532 10.809203 40 H 9.900599 10.605987 10.423786 9.553111 8.808431 41 H 7.490970 8.284579 8.200087 7.335854 6.471755 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546467 4.968245 3.758878 2.422719 30 C 5.106327 4.161621 3.791413 2.479558 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228426 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644906 7.241355 8.686906 34 H 3.877925 4.602574 6.254228 6.589413 7.958680 35 H 6.017405 7.071571 9.156899 8.892210 9.919485 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219150 4.854648 2.718949 2.747662 2.166344 39 H 8.166648 6.883727 5.063788 4.656661 3.406818 40 H 6.950095 6.186250 5.913346 4.627141 3.406991 41 H 4.470016 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907150 6.125394 5.930430 7.121786 43 H 2.774476 3.498903 5.240921 5.406958 6.719445 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514777 13.762910 13.980269 12.975096 11.647438 33 H 9.542523 10.893592 11.451541 10.755939 9.386310 34 H 8.972991 10.252532 10.626295 9.791793 8.445581 35 H 11.171576 12.191705 12.097097 10.955528 9.814586 36 H 6.257555 7.326545 7.312980 6.216657 4.919297 37 H 2.892374 4.226071 5.273718 5.306895 4.315681 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324853 9.473221 9.583812 8.563346 7.278414 43 H 7.728776 8.978031 9.337701 8.526209 7.202060 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012837 5.207629 3.827115 0.000000 35 H 13.300738 6.174461 7.348738 4.269267 0.000000 36 H 8.629068 6.802466 5.446031 4.514025 5.833237 37 H 6.606349 10.720661 7.257669 7.001218 10.079055 38 H 4.580096 12.516857 9.272419 8.892861 11.458219 39 H 2.671814 14.649743 11.612884 11.070321 13.162578 40 H 2.675402 13.315049 11.383890 10.304204 11.068615 41 H 4.599145 10.896251 8.953765 7.886452 8.948015 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711542 5.130924 2.772921 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615602 2.223467 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537295 6.331606 4.959600 4.303347 0.000000 41 H 4.105430 4.795781 4.299968 4.959029 2.482000 42 H 2.687250 7.101649 8.496506 10.406133 8.900101 43 H 3.322580 6.073733 7.688773 9.800066 9.057602 41 42 43 41 H 0.000000 42 H 6.537956 0.000000 43 H 6.687918 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350440454 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000021 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2047 750. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3039 2933. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000340 -0.000000035 0.000000001 2 9 -0.000000770 -0.000000183 0.000000361 3 9 -0.000000576 0.000000143 -0.000000051 4 8 -0.000000074 0.000000083 -0.000000120 5 1 -0.000000087 -0.000000016 0.000000026 6 7 -0.000000650 0.000000432 -0.000000476 7 7 -0.000000640 0.000000401 -0.000000388 8 7 -0.000000521 0.000000339 -0.000000386 9 7 0.000000225 -0.000000123 0.000000075 10 7 0.000001136 -0.000000430 0.000000335 11 6 -0.000000778 0.000000441 -0.000000436 12 6 -0.000000305 0.000000382 -0.000000422 13 6 -0.000000321 0.000000286 -0.000000331 14 6 -0.000000219 0.000000164 -0.000000133 15 6 -0.000000417 -0.000000050 0.000000082 16 6 -0.000000521 -0.000000034 0.000000115 17 6 -0.000000733 -0.000000126 0.000000244 18 6 -0.000000899 -0.000000162 0.000000268 19 6 -0.000000848 0.000000108 0.000000173 20 6 -0.000000625 0.000000016 0.000000061 21 6 -0.000000100 0.000000046 -0.000000062 22 6 0.000000165 0.000000005 0.000000041 23 6 0.000000604 -0.000000048 0.000000002 24 6 0.000000510 -0.000000114 0.000000051 25 6 0.000000629 -0.000000197 0.000000115 26 6 0.000000908 -0.000000207 0.000000063 27 6 0.000001027 -0.000000419 0.000000155 28 6 0.000000909 -0.000000332 0.000000184 29 6 0.000000671 -0.000000180 0.000000128 30 6 0.000000522 -0.000000253 0.000000139 31 6 0.000000963 -0.000000288 0.000000522 32 1 -0.000000971 0.000000478 -0.000000459 33 1 -0.000000211 0.000000362 -0.000000422 34 1 -0.000000400 -0.000000051 0.000000126 35 1 -0.000001041 -0.000000172 0.000000406 36 1 -0.000000200 0.000000065 -0.000000041 37 1 0.000000782 -0.000000086 0.000000001 38 1 0.000000967 -0.000000180 0.000000104 39 1 0.000001190 -0.000000319 0.000000227 40 1 0.000000548 -0.000000253 0.000000299 41 1 0.000000327 -0.000000169 0.000000193 42 1 -0.000000388 0.000000332 -0.000000347 43 1 -0.000000128 0.000000346 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001190 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000031 Search for a local minimum. Step number 232 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= -1.36D-12 DEPred=-2.03D-12 R= 6.72D-01 Trust test= 6.72D-01 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.49874036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 -0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 -0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 0.00000 0.00000 0.00000 0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01212 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00001 -0.00001 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89376 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00001 -0.00001 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00006 -0.00006 -3.06311 D80 0.07794 -0.00000 0.00000 -0.00006 -0.00006 0.07788 D81 0.09103 -0.00000 0.00000 -0.00006 -0.00006 0.09097 D82 -3.05117 -0.00000 0.00000 -0.00006 -0.00006 -3.05123 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00001 -0.00001 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13939 D91 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00001 0.00001 3.13323 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.039295D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184813 5.343186 7.723527 2 9 0 -0.332780 7.422815 1.451176 3 9 0 2.956443 10.172032 4.812072 4 8 0 2.719908 5.928275 5.038335 5 1 0 1.770043 5.751492 5.008545 6 7 0 5.165570 6.084211 1.616185 7 7 0 4.921296 8.146254 2.518972 8 7 0 4.750164 7.190537 3.460045 9 7 0 1.883260 7.714275 8.752760 10 7 0 -0.100706 9.169690 15.948709 11 6 0 5.167453 7.431763 1.436018 12 6 0 4.895181 5.971188 2.902122 13 6 0 4.418464 7.541092 4.817349 14 6 0 2.919773 7.320822 5.137693 15 6 0 2.017157 8.107170 4.122117 16 6 0 1.204389 7.406606 3.225051 17 6 0 0.443655 8.112359 2.303412 18 6 0 0.410572 9.510681 2.296943 19 6 0 1.250608 10.169601 3.163460 20 6 0 2.056169 9.500031 4.038301 21 6 0 2.568450 7.838159 6.474821 22 6 0 2.205182 7.114602 7.599464 23 6 0 1.744233 5.491289 9.353242 24 6 0 1.633767 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076048 26 6 0 1.086544 6.428553 12.150737 27 6 0 0.735290 6.902408 13.404870 28 6 0 0.556607 8.278250 13.604546 29 6 0 0.734940 9.169370 12.537034 30 6 0 1.085736 8.685219 11.287157 31 6 0 0.194125 8.770672 14.897384 32 1 0 5.361681 7.901461 0.481389 33 1 0 4.795030 5.055309 3.466188 34 1 0 1.195825 6.324212 3.179042 35 1 0 -0.316406 10.018533 1.665174 36 1 0 2.580951 8.914993 6.606243 37 1 0 1.577296 4.609405 9.956271 38 1 0 1.227653 5.360870 12.019477 39 1 0 0.600296 6.214915 14.232762 40 1 0 0.596869 10.233734 12.693971 41 1 0 1.225710 9.366197 10.455163 42 1 0 4.677844 8.588600 4.957662 43 1 0 5.001619 6.923065 5.505280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071458 0.000000 3 F 5.691197 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776666 4.457585 4.581192 0.966635 0.000000 6 N 6.836201 5.661355 5.639522 4.209120 4.811279 7 N 6.514055 5.410071 3.636307 4.014066 4.675815 8 N 5.307637 5.470451 3.732924 2.864655 3.653741 9 N 2.602368 7.636028 4.766688 4.205559 4.229005 10 N 9.355178 14.604243 11.592046 11.725992 11.613397 11 C 7.265746 5.500262 4.878051 4.607347 5.208518 12 C 5.566545 5.616409 5.005367 3.049109 3.775152 13 C 4.273857 5.824040 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869977 1.410321 1.949707 15 C 4.542892 3.622771 2.371065 2.465948 2.529039 16 C 5.045316 2.347293 3.638119 2.787519 2.498042 17 C 6.330686 1.343365 4.104842 4.175088 3.827629 18 C 7.068505 2.372146 3.639330 5.067731 4.830367 19 C 6.705313 3.603314 2.372298 4.864447 4.815998 20 C 5.556689 4.088413 1.364112 3.768031 3.882626 21 C 2.816262 5.816069 2.891752 2.394596 2.672377 22 C 1.775872 6.658656 4.204976 2.869093 2.959777 23 C 1.694703 8.395679 6.633327 4.445370 4.352558 24 C 2.561587 8.533867 6.094021 4.903810 4.849483 25 C 3.994698 9.757125 7.091414 6.362677 6.285008 26 C 4.688753 10.838988 8.447849 7.314671 7.206698 27 C 6.067121 12.012594 9.458337 8.653701 8.537775 28 C 6.771413 12.215858 9.308771 9.142331 9.041469 29 C 6.317568 11.273275 8.100336 8.406859 8.332555 30 C 5.007655 10.017603 6.901948 7.022751 6.963907 31 C 8.196018 13.523862 10.550247 10.566912 10.458876 32 H 8.311788 5.796247 5.449355 5.624784 6.165823 33 H 5.002104 5.996649 5.601130 2.745879 3.466134 34 H 4.753194 2.555207 4.535667 2.436507 2.001204 35 H 8.051000 2.604575 4.542915 6.109634 5.808531 36 H 3.763383 6.106647 2.222653 3.376111 3.635650 37 H 2.427480 9.159712 7.701146 5.218340 5.081487 38 H 4.401324 10.880053 8.836440 7.161362 7.042722 39 H 6.755793 12.872396 10.486162 9.439936 9.309632 40 H 7.151527 11.626090 8.227742 9.036207 8.973996 41 H 4.956443 9.342238 5.957288 6.587409 6.559576 42 H 4.939426 6.225821 2.343431 3.304142 4.062891 43 H 3.918039 6.718730 3.901162 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022554 6.948120 6.042042 0.000000 10 N 15.578032 14.374483 13.543069 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024990 15.536799 12 C 1.318908 2.208709 1.348748 6.807348 14.331879 13 C 3.595569 2.429320 1.440551 4.684518 12.123630 14 C 4.355895 3.397812 2.486324 3.781253 11.376277 15 C 4.503838 3.317472 2.957682 4.649210 12.061616 16 C 4.475279 3.854999 3.560117 5.577732 12.911360 17 C 5.184799 4.482954 4.553414 6.620048 13.697022 18 C 5.900350 4.717795 5.056475 6.861011 13.665592 19 C 5.866122 4.240665 4.605396 6.137519 12.895288 20 C 5.215634 3.514260 3.595240 5.044299 12.108636 21 C 5.781669 4.612975 3.777322 2.381983 9.932368 22 C 6.754645 5.852604 4.859783 1.339154 8.902269 23 C 8.480516 7.990607 6.830288 2.306854 7.773971 24 C 8.884565 8.037241 7.014765 1.343506 6.862569 25 C 10.305963 9.343190 8.376694 2.437962 5.390934 26 C 11.301938 10.508411 9.462074 3.719420 4.831976 27 C 12.620219 11.729133 10.728550 4.859948 3.508643 28 C 13.029855 11.914607 11.030863 5.061413 2.592649 29 C 12.182513 10.905681 10.120747 4.213866 3.512526 30 C 10.813786 9.585565 8.770735 2.828770 4.834504 31 C 14.433383 13.265033 12.412374 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595177 14.025324 34 H 4.273054 4.199364 3.669170 5.785428 13.146944 35 H 6.747840 5.627426 6.073653 7.770586 14.310361 36 H 6.292396 4.772206 4.192588 2.556567 9.723057 37 H 9.198250 8.888478 7.676607 3.343991 7.714999 38 H 11.147147 10.566974 9.435022 4.079188 5.631210 39 H 13.417779 12.633842 11.585537 5.824473 3.488062 40 H 12.681045 11.251170 10.572431 4.851352 3.494584 41 H 10.218682 8.839046 8.129388 2.461583 5.654825 42 H 4.204201 2.490410 2.050041 4.793424 11.998972 43 H 3.981911 3.228107 2.077921 4.571247 11.838339 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332063 3.274374 1.548294 0.000000 15 C 4.194719 3.786005 2.563215 1.569858 0.000000 16 C 4.348235 3.973242 3.589398 2.570623 1.398610 17 C 4.850758 4.975857 4.737650 3.845886 2.404916 18 C 5.262225 5.745083 5.127858 4.377378 2.807529 19 C 5.081485 5.565777 4.436182 3.846979 2.400050 20 C 4.552988 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654400 2.501602 1.476136 2.431359 22 C 6.845708 5.532496 3.580597 2.571670 3.621117 23 C 8.841171 7.195535 5.650445 4.743410 5.855082 24 C 9.039276 7.619403 5.695117 4.798117 5.768089 25 C 10.400926 9.043801 7.012347 6.164793 7.039770 26 C 11.509364 10.012581 8.131298 7.303400 8.254849 27 C 12.774103 11.334884 9.365853 8.561148 9.447970 28 C 13.040304 11.776571 9.626639 8.842444 9.595777 29 C 12.078866 10.971212 8.707076 7.933528 8.578064 30 C 10.736690 9.601388 7.367124 6.560578 7.248413 31 C 14.413016 13.184208 10.998364 10.236346 10.948518 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178598 34 H 4.476453 3.726466 3.814479 2.793124 2.177823 35 H 6.067669 6.713545 6.204266 5.459752 3.890423 36 H 5.968349 5.267083 2.909330 2.193814 2.672325 37 H 9.666936 7.913522 6.563197 5.689703 6.816539 38 H 11.481299 9.846289 8.173450 7.352798 8.398439 39 H 13.641712 12.119770 10.246324 9.451099 10.383316 40 H 12.469274 11.511954 9.159481 8.424861 8.945176 41 H 10.031169 9.057568 6.731243 5.943812 6.505307 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764068 2.371307 1.375023 0.000000 20 C 2.401944 2.745118 2.395919 1.364770 0.000000 21 C 3.550761 4.689413 4.990835 4.258807 2.993473 22 C 4.496926 5.669803 6.089216 5.470133 4.288865 23 C 6.443182 7.632929 8.229552 7.774552 6.664527 24 C 6.548684 7.633802 7.999281 7.380091 6.304280 25 C 7.851812 8.847338 9.090749 8.413253 7.412846 26 C 8.979886 10.010910 10.346676 9.736195 8.728446 27 C 10.203087 11.171007 11.414665 10.762275 9.809434 28 C 10.436154 11.302916 11.375505 10.633678 9.759841 29 C 9.488980 10.292188 10.250911 9.440882 8.607174 30 C 8.163730 9.024861 9.053242 8.259844 7.358775 31 C 11.795112 12.613634 12.624008 11.864152 11.041687 32 H 5.005561 5.248926 5.513556 5.407299 5.112089 33 H 4.298773 5.443534 6.359320 6.229811 5.252069 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298816 8.492472 9.167828 8.784349 7.692199 38 H 9.029258 10.128537 10.602652 10.077373 9.028747 39 H 11.088496 12.080323 12.383935 11.772505 10.809190 40 H 9.900616 10.606009 10.423805 9.553121 8.808434 41 H 7.490993 8.284610 8.200115 7.335871 6.471762 42 H 4.057578 5.019980 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169838 5.485818 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033163 4.736675 3.022747 2.510186 1.401663 27 C 7.229225 5.992357 4.407370 3.779618 2.422799 28 C 7.421198 6.335052 5.220267 4.269945 2.798288 29 C 6.471809 5.546465 4.968247 3.758878 2.422719 30 C 5.106323 4.161619 3.791415 2.479557 1.402105 31 C 8.800373 7.748970 6.625307 5.700066 4.228427 32 H 6.612668 7.826215 9.879506 10.032861 11.374717 33 H 4.664095 5.294523 6.644912 7.241359 8.686911 34 H 3.877924 4.602570 6.254219 6.589406 7.958672 35 H 6.017402 7.071564 9.156886 8.892197 9.919470 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496397 1.081311 2.233823 2.940847 38 H 6.219157 4.854652 2.718947 2.747664 2.166344 39 H 8.166652 6.883729 5.063787 4.656661 3.406818 40 H 6.950089 6.186247 5.913349 4.627141 3.406991 41 H 4.470009 3.766173 4.061773 2.666666 2.147617 42 H 2.704529 3.907153 6.125401 5.930437 7.121792 43 H 2.774476 3.498908 5.240931 5.406966 6.719453 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401957 0.000000 30 C 2.416259 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454118 3.719679 32 H 12.514789 13.762920 13.980270 12.975087 11.647429 33 H 9.542540 10.893607 11.451545 10.755932 9.386302 34 H 8.972967 10.252510 10.626288 9.791800 8.445591 35 H 11.171537 12.191668 12.097080 10.955534 9.814595 36 H 6.257560 7.326548 7.312979 6.216651 4.919291 37 H 2.892372 4.226071 5.273721 5.306900 4.315686 38 H 1.084937 2.130276 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409169 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394714 3.874472 3.398520 2.147971 1.084222 42 H 8.324876 9.473242 9.583815 8.563332 7.278399 43 H 7.728806 8.978058 9.337707 8.526195 7.202043 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870295 4.163016 0.000000 34 H 12.012831 5.207629 3.827120 0.000000 35 H 13.300721 6.174465 7.348743 4.269267 0.000000 36 H 8.629066 6.802466 5.446031 4.514025 5.833235 37 H 6.606353 10.720663 7.257674 7.001209 10.079041 38 H 4.580096 12.516879 9.272448 8.892825 11.458164 39 H 2.671814 14.649760 11.612906 11.070290 13.162526 40 H 2.675403 13.315033 11.383876 10.304222 11.068638 41 H 4.599145 10.896233 8.953746 7.886476 8.948049 42 H 10.905730 4.580045 3.836974 4.518340 6.150424 43 H 10.711548 5.130925 2.772920 4.500453 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615611 2.223458 0.000000 39 H 8.329298 4.671248 2.453895 0.000000 40 H 6.537285 6.331612 4.959600 4.303347 0.000000 41 H 4.105418 4.795787 4.299968 4.959029 2.482000 42 H 2.687250 7.101654 8.496546 10.406164 8.900073 43 H 3.322579 6.073741 7.688825 9.800105 9.057573 41 42 43 41 H 0.000000 42 H 6.537921 0.000000 43 H 6.687879 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156146 0.0582935 0.0551797 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2351311147 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000049 -0.000029 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2915 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2685 591. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000413 0.000000010 -0.000000070 2 9 -0.000000777 -0.000000177 0.000000353 3 9 -0.000000628 0.000000108 -0.000000104 4 8 -0.000000079 0.000000133 -0.000000095 5 1 -0.000000061 -0.000000000 0.000000014 6 7 -0.000000505 0.000000451 -0.000000426 7 7 -0.000000799 0.000000390 -0.000000405 8 7 -0.000000337 0.000000373 -0.000000338 9 7 0.000000275 -0.000000036 0.000000045 10 7 0.000001128 -0.000000420 0.000000363 11 6 -0.000000768 0.000000420 -0.000000449 12 6 -0.000000556 0.000000375 -0.000000455 13 6 -0.000000248 0.000000309 -0.000000330 14 6 -0.000000235 -0.000000002 -0.000000076 15 6 -0.000000514 0.000000172 -0.000000036 16 6 -0.000000502 -0.000000057 0.000000172 17 6 -0.000000731 -0.000000079 0.000000266 18 6 -0.000000880 -0.000000101 0.000000299 19 6 -0.000000823 -0.000000110 0.000000175 20 6 -0.000000605 0.000000032 0.000000085 21 6 -0.000000084 0.000000057 -0.000000021 22 6 0.000000129 -0.000000010 -0.000000105 23 6 0.000000563 -0.000000131 0.000000044 24 6 0.000000489 -0.000000092 0.000000046 25 6 0.000000644 -0.000000172 0.000000135 26 6 0.000000867 -0.000000204 0.000000183 27 6 0.000001019 -0.000000195 0.000000217 28 6 0.000000882 -0.000000285 0.000000271 29 6 0.000000606 -0.000000329 0.000000304 30 6 0.000000505 -0.000000180 0.000000213 31 6 0.000001061 -0.000000420 0.000000175 32 1 -0.000000955 0.000000484 -0.000000456 33 1 -0.000000214 0.000000355 -0.000000437 34 1 -0.000000388 -0.000000034 0.000000096 35 1 -0.000001018 -0.000000185 0.000000399 36 1 -0.000000179 0.000000040 -0.000000035 37 1 0.000000772 -0.000000152 0.000000051 38 1 0.000001012 -0.000000216 0.000000092 39 1 0.000001234 -0.000000300 0.000000190 40 1 0.000000528 -0.000000305 0.000000266 41 1 0.000000296 -0.000000169 0.000000148 42 1 -0.000000403 0.000000311 -0.000000341 43 1 -0.000000132 0.000000340 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001234 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000028 Search for a local minimum. Step number 233 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 2.96D-11 DEPred=-1.04D-11 R=-2.84D+00 Trust test=-2.84D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.62771547D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 -0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 -0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 0.00000 0.00000 0.00000 0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 -0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12042 -0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 0.00000 0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 -0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 -0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00001 -0.00001 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01212 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00001 0.00001 2.23494 D50 -0.89376 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10561 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10156 D65 0.09642 -0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00001 0.00001 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06311 0.00000 0.00000 0.00006 0.00006 -3.06305 D80 0.07788 0.00000 0.00000 0.00006 0.00006 0.07794 D81 0.09097 0.00000 0.00000 0.00006 0.00006 0.09103 D82 -3.05123 0.00000 0.00000 0.00006 0.00006 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00001 0.00001 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00001 0.00001 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13939 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13323 -0.00000 0.00000 -0.00001 -0.00001 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.085101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184795 5.343186 7.723524 2 9 0 -0.332772 7.422844 1.451161 3 9 0 2.956459 10.172030 4.812076 4 8 0 2.719889 5.928275 5.038333 5 1 0 1.770022 5.751500 5.008540 6 7 0 5.165563 6.084198 1.616189 7 7 0 4.921303 8.146240 2.518980 8 7 0 4.750160 7.190523 3.460050 9 7 0 1.883255 7.714276 8.752760 10 7 0 -0.100700 9.169686 15.948714 11 6 0 5.167459 7.431750 1.436025 12 6 0 4.895168 5.971174 2.902125 13 6 0 4.418459 7.541078 4.817353 14 6 0 2.919765 7.320820 5.137693 15 6 0 2.017159 8.107177 4.122114 16 6 0 1.204390 7.406620 3.225044 17 6 0 0.443666 8.112381 2.303402 18 6 0 0.410594 9.510703 2.296933 19 6 0 1.250632 10.169614 3.163456 20 6 0 2.056183 9.500037 4.038300 21 6 0 2.568443 7.838158 6.474820 22 6 0 2.205172 7.114602 7.599463 23 6 0 1.744220 5.491289 9.353241 24 6 0 1.633762 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086610 6.428558 12.150753 27 6 0 0.735358 6.902412 13.404888 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734878 9.169363 12.537021 30 6 0 1.085672 8.685213 11.287144 31 6 0 0.194130 8.770668 14.897387 32 1 0 5.361695 7.901449 0.481397 33 1 0 4.795006 5.055295 3.466188 34 1 0 1.195818 6.324227 3.179033 35 1 0 -0.316376 10.018562 1.665161 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577276 4.609406 9.956269 38 1 0 1.227775 5.360881 12.019505 39 1 0 0.600417 6.214923 14.232791 40 1 0 0.596756 10.233722 12.693948 41 1 0 1.225596 9.366187 10.455139 42 1 0 4.677847 8.588584 4.957669 43 1 0 5.001607 6.923044 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071468 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776670 4.457587 4.581192 0.966635 0.000000 6 N 6.836199 5.661351 5.639522 4.209121 4.811281 7 N 6.514052 5.410068 3.636307 4.014067 4.675817 8 N 5.307633 5.470448 3.732925 2.864655 3.653742 9 N 2.602368 7.636037 4.766688 4.205559 4.229007 10 N 9.355177 14.604258 11.592049 11.725992 11.613398 11 C 7.265744 5.500259 4.878051 4.607349 5.208520 12 C 5.566541 5.616404 5.005367 3.049108 3.775152 13 C 4.273852 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045323 2.347293 3.638119 2.787519 2.498044 17 C 6.330695 1.343365 4.104842 4.175088 3.827630 18 C 7.068513 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864447 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891752 2.394595 2.672377 22 C 1.775872 6.658663 4.204976 2.869093 2.959778 23 C 1.694703 8.395693 6.633327 4.445370 4.352563 24 C 2.561587 8.533879 6.094021 4.903810 4.849486 25 C 3.994698 9.757140 7.091415 6.362677 6.285010 26 C 4.688753 10.839028 8.447846 7.314671 7.206710 27 C 6.067120 12.012632 9.458335 8.653702 8.537786 28 C 6.771412 12.215873 9.308773 9.142331 9.041471 29 C 6.317567 11.273265 8.100342 8.406858 8.332548 30 C 5.007654 10.017590 6.901954 7.022750 6.963898 31 C 8.196017 13.523877 10.550250 10.566911 10.458877 32 H 8.311787 5.796245 5.449356 5.624786 6.165826 33 H 5.002099 5.996643 5.601130 2.745878 3.466133 34 H 4.753201 2.555207 4.535667 2.436507 2.001206 35 H 8.051010 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159726 7.701147 5.218341 5.081492 38 H 4.401324 10.880114 8.836432 7.161362 7.042744 39 H 6.755793 12.872450 10.486157 9.439936 9.309648 40 H 7.151526 11.626062 8.227752 9.036206 8.973983 41 H 4.956442 9.342200 5.957300 6.587407 6.559558 42 H 4.939420 6.225821 2.343432 3.304142 4.062891 43 H 3.918031 6.718728 3.901164 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948118 6.042040 0.000000 10 N 15.578030 14.374481 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024988 15.536797 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684515 12.123627 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317471 2.957681 4.649214 12.061622 16 C 4.475278 3.854998 3.560115 5.577738 12.911369 17 C 5.184795 4.482951 4.553411 6.620055 13.697035 18 C 5.900346 4.717791 5.056472 6.861019 13.665607 19 C 5.866119 4.240662 4.605394 6.137526 12.895300 20 C 5.215633 3.514259 3.595239 5.044303 12.108643 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480513 7.990603 6.830283 2.306854 7.773969 24 C 8.884562 8.037237 7.014761 1.343506 6.862568 25 C 10.305960 9.343187 8.376690 2.437962 5.390933 26 C 11.301924 10.508395 9.462057 3.719418 4.831976 27 C 12.620206 11.729119 10.728534 4.859946 3.508643 28 C 13.029853 11.914605 11.030860 5.061413 2.592649 29 C 12.182520 10.905691 10.120757 4.213868 3.512525 30 C 10.813795 9.585576 8.770745 2.828773 4.834504 31 C 14.433381 13.265031 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974966 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273052 4.199362 3.669168 5.785434 13.146952 35 H 6.747835 5.627421 6.073649 7.770597 14.310380 36 H 6.292397 4.772206 4.192588 2.556567 9.723059 37 H 9.198247 8.888475 7.676603 3.343991 7.714995 38 H 11.147122 10.566946 9.434991 4.079184 5.631210 39 H 13.417760 12.633820 11.585513 5.824472 3.488062 40 H 12.681060 11.251189 10.572450 4.851355 3.494584 41 H 10.218699 8.839069 8.129411 2.461588 5.654825 42 H 4.204201 2.490410 2.050041 4.793420 11.998969 43 H 3.981910 3.228107 2.077921 4.571243 11.838333 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274373 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569859 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850755 4.975852 4.737649 3.845886 2.404916 18 C 5.262222 5.745078 5.127857 4.377378 2.807529 19 C 5.081482 5.565774 4.436181 3.846979 2.400049 20 C 4.552987 4.669433 3.166196 2.589098 1.395925 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532494 3.580595 2.571670 3.621120 23 C 8.841169 7.195530 5.650439 4.743410 5.855088 24 C 9.039273 7.619398 5.695112 4.798117 5.768094 25 C 10.400923 9.043797 7.012342 6.164793 7.039775 26 C 11.509350 10.012564 8.131278 7.303397 8.254861 27 C 12.774091 11.334869 9.365836 8.561146 9.447982 28 C 13.040302 11.776568 9.626635 8.842445 9.595782 29 C 12.078875 10.971220 8.707087 7.933531 8.578062 30 C 10.736699 9.601396 7.367137 6.560581 7.248410 31 C 14.413015 13.184204 10.998360 10.236346 10.948524 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178595 34 H 4.476452 3.726461 3.814478 2.793124 2.177823 35 H 6.067664 6.713539 6.204265 5.459752 3.890423 36 H 5.968349 5.267083 2.909330 2.193814 2.672326 37 H 9.666934 7.913519 6.563192 5.689704 6.816544 38 H 11.481275 9.846261 8.173415 7.352791 8.398455 39 H 13.641693 12.119749 10.246297 9.451095 10.383332 40 H 12.469291 11.511970 9.159502 8.424866 8.945170 41 H 10.031189 9.057587 6.731271 5.943818 6.505296 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104286 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689415 4.990837 4.258808 2.993474 22 C 4.496931 5.669809 6.089222 5.470138 4.288868 23 C 6.443191 7.632941 8.229564 7.774560 6.664531 24 C 6.548692 7.633813 7.999293 7.380100 6.304285 25 C 7.851821 8.847350 9.090762 8.413263 7.412852 26 C 8.979910 10.010943 10.346709 9.736217 8.728457 27 C 10.203109 11.171038 11.414696 10.762297 9.809445 28 C 10.436162 11.302928 11.375519 10.633690 9.759847 29 C 9.488974 10.292181 10.250906 9.440881 8.607175 30 C 8.163722 9.024851 9.053234 8.259840 7.358775 31 C 11.795120 12.613646 12.624022 11.864164 11.041694 32 H 5.005561 5.248924 5.513553 5.407296 5.112089 33 H 4.298768 5.443529 6.359315 6.229807 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898283 2.685516 37 H 7.298826 8.492484 9.167840 8.784357 7.692204 38 H 9.029294 10.128585 10.602698 10.077403 9.028760 39 H 11.088527 12.080366 12.383977 11.772533 10.809204 40 H 9.900600 10.605988 10.423786 9.553111 8.808431 41 H 7.490970 8.284579 8.200087 7.335854 6.471755 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229222 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546467 4.968245 3.758878 2.422719 30 C 5.106327 4.161621 3.791413 2.479557 1.402105 31 C 8.800373 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644906 7.241355 8.686906 34 H 3.877925 4.602575 6.254229 6.589414 7.958681 35 H 6.017405 7.071572 9.156900 8.892211 9.919487 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850540 3.496398 1.081311 2.233823 2.940845 38 H 6.219150 4.854648 2.718949 2.747662 2.166344 39 H 8.166648 6.883727 5.063788 4.656661 3.406818 40 H 6.950095 6.186250 5.913346 4.627141 3.406991 41 H 4.470016 3.766176 4.061770 2.666666 2.147617 42 H 2.704528 3.907150 6.125394 5.930430 7.121785 43 H 2.774476 3.498903 5.240921 5.406957 6.719444 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718332 2.451706 1.430140 2.454117 3.719678 32 H 12.514776 13.762909 13.980269 12.975096 11.647438 33 H 9.542523 10.893592 11.451541 10.755939 9.386310 34 H 8.972992 10.252533 10.626296 9.791793 8.445582 35 H 11.171577 12.191706 12.097098 10.955529 9.814586 36 H 6.257555 7.326544 7.312980 6.216657 4.919297 37 H 2.892374 4.226071 5.273718 5.306894 4.315681 38 H 1.084938 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324852 9.473220 9.583811 8.563346 7.278414 43 H 7.728775 8.978030 9.337700 8.526209 7.202060 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012838 5.207629 3.827114 0.000000 35 H 13.300739 6.174460 7.348737 4.269267 0.000000 36 H 8.629068 6.802466 5.446031 4.514026 5.833237 37 H 6.606349 10.720661 7.257669 7.001219 10.079056 38 H 4.580096 12.516857 9.272419 8.892863 11.458221 39 H 2.671814 14.649743 11.612884 11.070322 13.162580 40 H 2.675402 13.315049 11.383891 10.304205 11.068615 41 H 4.599145 10.896251 8.953765 7.886452 8.948015 42 H 10.905726 4.580045 3.836975 4.518339 6.150423 43 H 10.711542 5.130924 2.772921 4.500451 7.253255 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615602 2.223467 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537295 6.331606 4.959600 4.303347 0.000000 41 H 4.105430 4.795781 4.299968 4.959029 2.482000 42 H 2.687250 7.101648 8.496505 10.406132 8.900100 43 H 3.322580 6.073733 7.688773 9.800065 9.057603 41 42 43 41 H 0.000000 42 H 6.537956 0.000000 43 H 6.687918 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350315527 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000050 0.000029 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2013. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2433 2204. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 945 573. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000325 -0.000000024 -0.000000031 2 9 -0.000000773 -0.000000187 0.000000356 3 9 -0.000000600 0.000000112 -0.000000066 4 8 -0.000000092 0.000000058 -0.000000131 5 1 -0.000000076 -0.000000017 0.000000033 6 7 -0.000000708 0.000000428 -0.000000480 7 7 -0.000000583 0.000000410 -0.000000386 8 7 -0.000000585 0.000000326 -0.000000414 9 7 0.000000237 -0.000000049 0.000000020 10 7 0.000001128 -0.000000419 0.000000364 11 6 -0.000000778 0.000000446 -0.000000423 12 6 -0.000000213 0.000000378 -0.000000423 13 6 -0.000000356 0.000000299 -0.000000330 14 6 -0.000000226 0.000000235 -0.000000154 15 6 -0.000000412 -0.000000045 0.000000083 16 6 -0.000000505 -0.000000046 0.000000126 17 6 -0.000000729 -0.000000128 0.000000238 18 6 -0.000000857 -0.000000054 0.000000303 19 6 -0.000000837 -0.000000064 0.000000194 20 6 -0.000000640 0.000000099 0.000000030 21 6 -0.000000094 0.000000062 -0.000000093 22 6 0.000000189 -0.000000023 0.000000049 23 6 0.000000623 -0.000000074 -0.000000004 24 6 0.000000491 -0.000000167 0.000000121 25 6 0.000000621 -0.000000176 0.000000115 26 6 0.000000905 -0.000000237 0.000000110 27 6 0.000001002 -0.000000311 0.000000192 28 6 0.000000891 -0.000000309 0.000000249 29 6 0.000000661 -0.000000230 0.000000218 30 6 0.000000510 -0.000000202 0.000000164 31 6 0.000001015 -0.000000361 0.000000331 32 1 -0.000000976 0.000000473 -0.000000451 33 1 -0.000000213 0.000000367 -0.000000417 34 1 -0.000000407 -0.000000049 0.000000135 35 1 -0.000001043 -0.000000187 0.000000411 36 1 -0.000000208 0.000000065 -0.000000036 37 1 0.000000775 -0.000000105 0.000000019 38 1 0.000000980 -0.000000195 0.000000095 39 1 0.000001208 -0.000000320 0.000000200 40 1 0.000000543 -0.000000274 0.000000274 41 1 0.000000321 -0.000000168 0.000000175 42 1 -0.000000387 0.000000319 -0.000000350 43 1 -0.000000121 0.000000342 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001208 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000019 Search for a local minimum. Step number 234 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -2.91D-11 DEPred=-1.09D-11 R= 2.68D+00 Trust test= 2.68D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 -1 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-7.59137645D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 -0.00000 0.00000 -0.00000 -0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 0.00000 0.00000 0.00000 0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 -0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 0.00000 0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 -0.00000 0.00000 0.00000 0.00000 2.12041 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10561 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10156 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 -0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00003 -0.00003 -3.06308 D80 0.07794 -0.00000 0.00000 -0.00003 -0.00003 0.07791 D81 0.09103 -0.00000 0.00000 -0.00003 -0.00003 0.09100 D82 -3.05117 -0.00000 0.00000 -0.00003 -0.00003 -3.05120 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.528562D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184805 5.343186 7.723525 2 9 0 -0.332777 7.422829 1.451169 3 9 0 2.956450 10.172031 4.812074 4 8 0 2.719899 5.928275 5.038334 5 1 0 1.770033 5.751496 5.008543 6 7 0 5.165567 6.084204 1.616188 7 7 0 4.921299 8.146247 2.518975 8 7 0 4.750163 7.190530 3.460047 9 7 0 1.883258 7.714276 8.752760 10 7 0 -0.100704 9.169688 15.948711 11 6 0 5.167456 7.431756 1.436021 12 6 0 4.895176 5.971181 2.902124 13 6 0 4.418462 7.541086 4.817351 14 6 0 2.919770 7.320821 5.137693 15 6 0 2.017158 8.107174 4.122115 16 6 0 1.204389 7.406613 3.225048 17 6 0 0.443660 8.112369 2.303407 18 6 0 0.410582 9.510691 2.296938 19 6 0 1.250619 10.169607 3.163458 20 6 0 2.056175 9.500034 4.038300 21 6 0 2.568447 7.838159 6.474820 22 6 0 2.205178 7.114602 7.599464 23 6 0 1.744228 5.491290 9.353241 24 6 0 1.633765 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086574 6.428555 12.150744 27 6 0 0.735320 6.902410 13.404878 28 6 0 0.556608 8.278248 13.604547 29 6 0 0.734912 9.169367 12.537028 30 6 0 1.085707 8.685216 11.287151 31 6 0 0.194127 8.770670 14.897385 32 1 0 5.361687 7.901454 0.481392 33 1 0 4.795021 5.055303 3.466189 34 1 0 1.195821 6.324219 3.179038 35 1 0 -0.316393 10.018546 1.665169 36 1 0 2.580950 8.914993 6.606243 37 1 0 1.577287 4.609405 9.956270 38 1 0 1.227709 5.360875 12.019489 39 1 0 0.600351 6.214918 14.232775 40 1 0 0.596818 10.233728 12.693961 41 1 0 1.225659 9.366192 10.455152 42 1 0 4.677845 8.588594 4.957664 43 1 0 5.001613 6.923056 5.505282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071462 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776667 4.457586 4.581192 0.966635 0.000000 6 N 6.836199 5.661354 5.639523 4.209120 4.811280 7 N 6.514053 5.410070 3.636308 4.014066 4.675816 8 N 5.307634 5.470450 3.732925 2.864654 3.653742 9 N 2.602368 7.636032 4.766688 4.205559 4.229006 10 N 9.355178 14.604249 11.592048 11.725992 11.613396 11 C 7.265744 5.500261 4.878052 4.607347 5.208519 12 C 5.566543 5.616408 5.005368 3.049108 3.775153 13 C 4.273855 5.824039 3.009880 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542894 3.622771 2.371065 2.465948 2.529040 16 C 5.045319 2.347293 3.638119 2.787519 2.498043 17 C 6.330690 1.343365 4.104842 4.175087 3.827630 18 C 7.068508 2.372146 3.639330 5.067731 4.830368 19 C 6.705315 3.603313 2.372298 4.864446 4.815998 20 C 5.556691 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816070 2.891752 2.394595 2.672377 22 C 1.775872 6.658659 4.204976 2.869093 2.959777 23 C 1.694703 8.395685 6.633327 4.445370 4.352560 24 C 2.561587 8.533873 6.094022 4.903810 4.849484 25 C 3.994698 9.757132 7.091415 6.362677 6.285008 26 C 4.688753 10.839006 8.447848 7.314671 7.206703 27 C 6.067121 12.012611 9.458336 8.653702 8.537779 28 C 6.771413 12.215864 9.308773 9.142331 9.041469 29 C 6.317567 11.273270 8.100339 8.406858 8.332551 30 C 5.007655 10.017597 6.901951 7.022750 6.963902 31 C 8.196018 13.523869 10.550249 10.566912 10.458876 32 H 8.311787 5.796246 5.449357 5.624784 6.165824 33 H 5.002101 5.996648 5.601130 2.745878 3.466134 34 H 4.753197 2.555208 4.535667 2.436507 2.001205 35 H 8.051004 2.604575 4.542915 6.109634 5.808532 36 H 3.763383 6.106647 2.222653 3.376111 3.635649 37 H 2.427481 9.159718 7.701146 5.218340 5.081489 38 H 4.401324 10.880081 8.836437 7.161362 7.042732 39 H 6.755793 12.872421 10.486160 9.439936 9.309639 40 H 7.151527 11.626077 8.227747 9.036206 8.973990 41 H 4.956443 9.342221 5.957294 6.587408 6.559568 42 H 4.939423 6.225821 2.343432 3.304142 4.062891 43 H 3.918035 6.718729 3.901163 2.532558 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022553 6.948120 6.042041 0.000000 10 N 15.578031 14.374483 13.543068 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536798 12 C 1.318908 2.208709 1.348748 6.807347 14.331877 13 C 3.595569 2.429320 1.440551 4.684517 12.123629 14 C 4.355895 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649212 12.061619 16 C 4.475279 3.854999 3.560116 5.577735 12.911364 17 C 5.184798 4.482953 4.553413 6.620051 13.697028 18 C 5.900349 4.717794 5.056474 6.861015 13.665599 19 C 5.866122 4.240665 4.605396 6.137522 12.895294 20 C 5.215635 3.514260 3.595241 5.044301 12.108639 21 C 5.781669 4.612975 3.777322 2.381983 9.932368 22 C 6.754644 5.852604 4.859782 1.339154 8.902269 23 C 8.480513 7.990605 6.830285 2.306854 7.773970 24 C 8.884564 8.037240 7.014763 1.343506 6.862569 25 C 10.305961 9.343189 8.376692 2.437962 5.390934 26 C 11.301931 10.508404 9.462066 3.719419 4.831976 27 C 12.620212 11.729127 10.728543 4.859947 3.508643 28 C 13.029854 11.914607 11.030862 5.061413 2.592649 29 C 12.182516 10.905686 10.120752 4.213867 3.512525 30 C 10.813790 9.585571 8.770740 2.828772 4.834504 31 C 14.433382 13.265033 12.412373 6.459531 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452480 33 H 2.149057 3.235289 2.135708 6.595175 14.025321 34 H 4.273054 4.199363 3.669169 5.785431 13.146947 35 H 6.747839 5.627425 6.073652 7.770591 14.310369 36 H 6.292397 4.772207 4.192589 2.556567 9.723058 37 H 9.198247 8.888477 7.676604 3.343991 7.714997 38 H 11.147135 10.566961 9.435008 4.079186 5.631210 39 H 13.417770 12.633832 11.585526 5.824473 3.488062 40 H 12.681052 11.251180 10.572440 4.851354 3.494584 41 H 10.218690 8.839057 8.129399 2.461586 5.654825 42 H 4.204201 2.490411 2.050041 4.793423 11.998971 43 H 3.981911 3.228107 2.077921 4.571245 11.838336 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194720 3.786005 2.563214 1.569858 0.000000 16 C 4.348235 3.973242 3.589398 2.570623 1.398610 17 C 4.850757 4.975856 4.737650 3.845886 2.404916 18 C 5.262224 5.745082 5.127858 4.377378 2.807529 19 C 5.081485 5.565777 4.436182 3.846979 2.400049 20 C 4.552989 4.669435 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580596 2.571670 3.621119 23 C 8.841170 7.195532 5.650442 4.743410 5.855085 24 C 9.039275 7.619400 5.695115 4.798117 5.768091 25 C 10.400925 9.043799 7.012345 6.164793 7.039772 26 C 11.509357 10.012573 8.131289 7.303399 8.254855 27 C 12.774098 11.334876 9.365845 8.561147 9.447976 28 C 13.040303 11.776570 9.626637 8.842445 9.595780 29 C 12.078870 10.971215 8.707081 7.933530 8.578063 30 C 10.736694 9.601391 7.367130 6.560579 7.248412 31 C 14.413016 13.184206 10.998362 10.236346 10.948521 32 H 1.081507 3.131059 4.451974 5.289728 4.948036 33 H 3.147669 1.080293 2.854217 3.382760 4.178597 34 H 4.476453 3.726465 3.814478 2.793124 2.177823 35 H 6.067668 6.713544 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672325 37 H 9.666934 7.913520 6.563194 5.689704 6.816541 38 H 11.481288 9.846275 8.173434 7.352795 8.398446 39 H 13.641703 12.119760 10.246312 9.451098 10.383323 40 H 12.469282 11.511961 9.159491 8.424863 8.945174 41 H 10.031179 9.057577 6.731256 5.943815 6.505302 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401944 2.745118 2.395920 1.364770 0.000000 21 C 3.550762 4.689413 4.990836 4.258807 2.993473 22 C 4.496928 5.669806 6.089219 5.470135 4.288866 23 C 6.443186 7.632935 8.229557 7.774556 6.664529 24 C 6.548688 7.633807 7.999286 7.380095 6.304282 25 C 7.851816 8.847343 9.090755 8.413258 7.412849 26 C 8.979896 10.010925 10.346691 9.736205 8.728451 27 C 10.203097 11.171021 11.414679 10.762285 9.809439 28 C 10.436157 11.302922 11.375511 10.633684 9.759844 29 C 9.488978 10.292185 10.250909 9.440882 8.607175 30 C 8.163726 9.024856 9.053238 8.259842 7.358776 31 C 11.795115 12.613640 12.624014 11.864158 11.041690 32 H 5.005561 5.248925 5.513556 5.407299 5.112090 33 H 4.298772 5.443534 6.359319 6.229811 5.252069 34 H 1.083405 2.128369 3.398280 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950014 4.870996 4.861631 3.898282 2.685515 37 H 7.298820 8.492478 9.167833 8.784353 7.692201 38 H 9.029274 10.128559 10.602673 10.077386 9.028753 39 H 11.088510 12.080343 12.383954 11.772518 10.809196 40 H 9.900608 10.605999 10.423797 9.553117 8.808433 41 H 7.490982 8.284596 8.200103 7.335864 6.471759 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455582 5.695736 6.169838 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551166 1.471887 0.000000 26 C 6.033162 4.736675 3.022747 2.510186 1.401663 27 C 7.229224 5.992357 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798288 29 C 6.471810 5.546466 4.968246 3.758878 2.422719 30 C 5.106324 4.161620 3.791414 2.479558 1.402105 31 C 8.800373 7.748970 6.625306 5.700066 4.228427 32 H 6.612668 7.826214 9.879504 10.032860 11.374716 33 H 4.664095 5.294522 6.644908 7.241356 8.686908 34 H 3.877924 4.602572 6.254223 6.589409 7.958676 35 H 6.017403 7.071568 9.156892 8.892204 9.919478 36 H 1.084896 2.090239 4.468540 3.875943 4.928142 37 H 4.850540 3.496397 1.081311 2.233823 2.940846 38 H 6.219154 4.854651 2.718948 2.747663 2.166344 39 H 8.166650 6.883728 5.063787 4.656661 3.406818 40 H 6.950092 6.186248 5.913348 4.627141 3.406991 41 H 4.470012 3.766175 4.061772 2.666666 2.147617 42 H 2.704528 3.907152 6.125398 5.930434 7.121789 43 H 2.774476 3.498905 5.240926 5.406962 6.719448 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514783 13.762915 13.980270 12.975092 11.647434 33 H 9.542531 10.893599 11.451542 10.755935 9.386305 34 H 8.972978 10.252520 10.626291 9.791797 8.445586 35 H 11.171555 12.191685 12.097088 10.955532 9.814591 36 H 6.257558 7.326546 7.312980 6.216653 4.919294 37 H 2.892373 4.226071 5.273720 5.306897 4.315684 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324866 9.473233 9.583814 8.563339 7.278406 43 H 7.728792 8.978045 9.337703 8.526201 7.202051 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.870292 4.163016 0.000000 34 H 12.012834 5.207629 3.827119 0.000000 35 H 13.300729 6.174463 7.348742 4.269267 0.000000 36 H 8.629067 6.802467 5.446031 4.514025 5.833236 37 H 6.606351 10.720661 7.257671 7.001213 10.079047 38 H 4.580096 12.516869 9.272434 8.892842 11.458190 39 H 2.671814 14.649752 11.612895 11.070304 13.162550 40 H 2.675402 13.315041 11.383882 10.304214 11.068628 41 H 4.599145 10.896241 8.953754 7.886465 8.948033 42 H 10.905729 4.580045 3.836974 4.518339 6.150423 43 H 10.711545 5.130925 2.772920 4.500452 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615607 2.223462 0.000000 39 H 8.329296 4.671249 2.453895 0.000000 40 H 6.537290 6.331609 4.959600 4.303347 0.000000 41 H 4.105423 4.795785 4.299968 4.959029 2.482000 42 H 2.687250 7.101652 8.496528 10.406150 8.900086 43 H 3.322580 6.073737 7.688801 9.800086 9.057586 41 42 43 41 H 0.000000 42 H 6.537937 0.000000 43 H 6.687896 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156147 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350620497 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= 0.000027 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3424. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1924 42. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3424. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1949 1821. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000405 -0.000000019 -0.000000068 2 9 -0.000000754 -0.000000159 0.000000377 3 9 -0.000000571 0.000000154 -0.000000048 4 8 -0.000000078 0.000000126 -0.000000094 5 1 -0.000000060 -0.000000004 0.000000017 6 7 -0.000000515 0.000000436 -0.000000463 7 7 -0.000000780 0.000000363 -0.000000384 8 7 -0.000000365 0.000000383 -0.000000366 9 7 0.000000265 -0.000000063 0.000000059 10 7 0.000001130 -0.000000422 0.000000359 11 6 -0.000000772 0.000000449 -0.000000448 12 6 -0.000000531 0.000000392 -0.000000410 13 6 -0.000000255 0.000000274 -0.000000329 14 6 -0.000000218 0.000000053 -0.000000112 15 6 -0.000000515 0.000000060 -0.000000012 16 6 -0.000000532 -0.000000015 0.000000119 17 6 -0.000000704 -0.000000086 0.000000286 18 6 -0.000000898 -0.000000154 0.000000297 19 6 -0.000000847 -0.000000057 0.000000147 20 6 -0.000000640 0.000000011 0.000000042 21 6 -0.000000083 0.000000050 -0.000000039 22 6 0.000000124 -0.000000002 -0.000000036 23 6 0.000000565 -0.000000108 0.000000044 24 6 0.000000491 -0.000000070 0.000000019 25 6 0.000000644 -0.000000175 0.000000134 26 6 0.000000879 -0.000000211 0.000000159 27 6 0.000001029 -0.000000251 0.000000201 28 6 0.000000890 -0.000000308 0.000000251 29 6 0.000000614 -0.000000291 0.000000253 30 6 0.000000509 -0.000000197 0.000000179 31 6 0.000001031 -0.000000380 0.000000276 32 1 -0.000000957 0.000000482 -0.000000463 33 1 -0.000000214 0.000000352 -0.000000432 34 1 -0.000000391 -0.000000023 0.000000107 35 1 -0.000001018 -0.000000185 0.000000406 36 1 -0.000000185 0.000000050 -0.000000033 37 1 0.000000776 -0.000000143 0.000000042 38 1 0.000001000 -0.000000204 0.000000092 39 1 0.000001221 -0.000000305 0.000000198 40 1 0.000000537 -0.000000291 0.000000274 41 1 0.000000307 -0.000000176 0.000000163 42 1 -0.000000401 0.000000317 -0.000000340 43 1 -0.000000133 0.000000348 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001221 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000017 Search for a local minimum. Step number 235 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 2.64D-11 DEPred=-3.53D-12 R=-7.47D+00 Trust test=-7.47D+00 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-5.23594223D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 0.00000 0.00000 0.00000 0.00000 3.35591 R2 3.20252 0.00000 0.00000 0.00000 0.00000 3.20252 R3 2.53859 -0.00000 0.00000 -0.00000 -0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 -0.00000 0.00000 -0.00000 -0.00000 1.82668 R6 2.66512 -0.00000 0.00000 -0.00000 -0.00000 2.66512 R7 2.56917 0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49237 0.00000 0.00000 0.00000 0.00000 2.49237 R9 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.54876 -0.00000 0.00000 0.00000 0.00000 2.54876 R12 2.72225 -0.00000 0.00000 -0.00000 -0.00000 2.72225 R13 2.53063 0.00000 0.00000 0.00000 0.00000 2.53063 R14 2.53886 -0.00000 0.00000 -0.00000 -0.00000 2.53886 R15 2.19682 0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R18 2.92585 -0.00000 0.00000 0.00000 0.00000 2.92585 R19 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R20 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R21 2.96660 0.00000 0.00000 0.00000 0.00000 2.96660 R22 2.78949 0.00000 0.00000 -0.00000 -0.00000 2.78949 R23 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62272 -0.00000 0.00000 -0.00000 -0.00000 2.62272 R26 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R27 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 R30 2.57904 0.00000 0.00000 0.00000 0.00000 2.57904 R31 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R32 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R33 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R34 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R35 2.78146 0.00000 0.00000 -0.00000 -0.00000 2.78146 R36 2.64876 0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R38 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R39 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R40 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R41 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R42 2.64931 -0.00000 0.00000 -0.00000 -0.00000 2.64931 R43 2.70257 -0.00000 0.00000 -0.00000 -0.00000 2.70257 R44 2.61824 -0.00000 0.00000 0.00000 0.00000 2.61824 R45 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R46 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A3 1.78690 -0.00000 0.00000 0.00000 0.00000 1.78691 A4 1.78434 0.00000 0.00000 0.00000 0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A7 2.25818 -0.00000 0.00000 -0.00000 -0.00000 2.25818 A8 1.96012 0.00000 0.00000 -0.00000 -0.00000 1.96012 A9 2.01235 -0.00000 0.00000 -0.00000 -0.00000 2.01235 A10 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A11 2.12041 0.00000 0.00000 -0.00000 -0.00000 2.12041 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96406 -0.00000 0.00000 -0.00000 -0.00000 1.96406 A16 1.87638 0.00000 0.00000 0.00000 0.00000 1.87638 A17 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A18 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91876 A19 1.88147 0.00000 0.00000 -0.00000 -0.00000 1.88147 A20 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91333 A21 1.83700 -0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A23 1.95642 -0.00000 0.00000 -0.00000 -0.00000 1.95642 A24 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A25 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A26 1.84794 -0.00000 0.00000 0.00000 0.00000 1.84794 A27 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A28 2.12067 -0.00000 0.00000 0.00000 0.00000 2.12067 A29 2.06864 -0.00000 0.00000 0.00000 0.00000 2.06864 A30 2.08259 0.00000 0.00000 0.00000 0.00000 2.08259 A31 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A32 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A35 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A36 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 A37 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A38 2.15320 -0.00000 0.00000 0.00000 0.00000 2.15320 A39 2.12876 0.00000 0.00000 0.00000 0.00000 2.12876 A40 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A41 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A42 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A43 2.23261 0.00000 0.00000 -0.00000 -0.00000 2.23261 A44 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 A45 2.00751 -0.00000 0.00000 0.00000 0.00000 2.00751 A46 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A47 2.19018 0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A49 1.94606 -0.00000 0.00000 -0.00000 -0.00000 1.94606 A50 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A51 2.23671 0.00000 0.00000 -0.00000 -0.00000 2.23671 A52 2.00008 0.00000 0.00000 0.00000 0.00000 2.00009 A53 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A54 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A55 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A58 2.10690 0.00000 0.00000 -0.00000 -0.00000 2.10690 A59 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A60 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 A61 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A62 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A65 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A66 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A67 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A68 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A69 2.10092 -0.00000 0.00000 0.00000 0.00000 2.10092 A70 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A71 2.07574 -0.00000 0.00000 -0.00000 -0.00000 2.07574 A72 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D2 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D3 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D4 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D5 -2.89654 0.00000 0.00000 -0.00000 -0.00000 -2.89654 D6 -0.80279 -0.00000 0.00000 -0.00000 -0.00000 -0.80279 D7 1.26632 0.00000 0.00000 0.00000 0.00000 1.26632 D8 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D9 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D10 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D11 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D12 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D13 -3.11155 -0.00000 0.00000 -0.00000 -0.00000 -3.11155 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D16 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D17 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D18 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D19 -0.03116 -0.00000 0.00000 -0.00000 -0.00000 -0.03116 D20 1.78754 -0.00000 0.00000 0.00000 0.00000 1.78754 D21 -0.32774 -0.00000 0.00000 0.00000 0.00000 -0.32774 D22 -2.40449 -0.00000 0.00000 0.00000 0.00000 -2.40449 D23 -1.31286 0.00000 0.00000 0.00000 0.00000 -1.31286 D24 2.85505 0.00000 0.00000 0.00000 0.00000 2.85505 D25 0.77829 0.00000 0.00000 0.00000 0.00000 0.77829 D26 0.01060 0.00000 0.00000 0.00000 0.00000 0.01060 D27 -3.08222 0.00000 0.00000 0.00000 0.00000 -3.08222 D28 -0.01213 -0.00000 0.00000 -0.00000 -0.00000 -0.01213 D29 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D30 1.13665 0.00000 0.00000 0.00000 0.00000 1.13665 D31 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D32 -3.02046 0.00000 0.00000 0.00000 0.00000 -3.02046 D33 -3.05565 0.00000 0.00000 0.00000 0.00000 -3.05565 D34 1.12241 -0.00000 0.00000 0.00000 0.00000 1.12241 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97081 0.00000 0.00000 0.00000 0.00000 -0.97080 D37 -3.07593 -0.00000 0.00000 0.00000 0.00000 -3.07593 D38 1.15527 0.00000 0.00000 0.00000 0.00000 1.15527 D39 -0.05408 0.00000 0.00000 -0.00000 -0.00000 -0.05408 D40 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 -0.00000 0.00000 -0.00000 -0.00000 1.98404 D42 -1.09575 0.00000 0.00000 -0.00000 -0.00000 -1.09575 D43 -2.18691 -0.00000 0.00000 -0.00000 -0.00000 -2.18691 D44 1.01649 -0.00000 0.00000 -0.00000 -0.00000 1.01649 D45 0.10804 0.00000 0.00000 0.00000 0.00000 0.10805 D46 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D47 -1.94749 0.00000 0.00000 0.00000 0.00000 -1.94748 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20701 D49 2.23494 0.00000 0.00000 0.00000 0.00000 2.23494 D50 -0.89375 0.00000 0.00000 0.00000 0.00000 -0.89375 D51 -3.10562 0.00000 0.00000 0.00000 0.00000 -3.10562 D52 -0.03631 -0.00000 0.00000 -0.00000 -0.00000 -0.03631 D53 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D54 3.04532 -0.00000 0.00000 -0.00000 -0.00000 3.04531 D55 0.06257 -0.00000 0.00000 -0.00000 -0.00000 0.06257 D56 -3.12475 -0.00000 0.00000 -0.00000 -0.00000 -3.12475 D57 -3.01803 0.00000 0.00000 -0.00000 -0.00000 -3.01803 D58 0.07783 -0.00000 0.00000 -0.00000 -0.00000 0.07783 D59 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 0.00000 0.00000 0.00000 0.00000 -0.06372 D61 0.07150 0.00000 0.00000 0.00000 0.00000 0.07150 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D64 0.10157 -0.00000 0.00000 -0.00000 -0.00000 0.10157 D65 0.09642 0.00000 0.00000 -0.00000 -0.00000 0.09642 D66 -2.97354 -0.00000 0.00000 -0.00000 -0.00000 -2.97354 D67 -0.04190 -0.00000 0.00000 -0.00000 -0.00000 -0.04190 D68 3.02466 0.00000 0.00000 0.00000 0.00000 3.02466 D69 3.05005 -0.00000 0.00000 0.00000 0.00000 3.05005 D70 -0.04474 0.00000 0.00000 0.00000 0.00000 -0.04474 D71 0.07886 0.00000 0.00000 0.00000 0.00000 0.07886 D72 -3.11806 0.00000 0.00000 -0.00000 -0.00000 -3.11806 D73 -3.07541 0.00000 0.00000 0.00000 0.00000 -3.07541 D74 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D75 0.00814 -0.00000 0.00000 0.00000 0.00000 0.00814 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12293 -0.00000 0.00000 0.00000 0.00000 -3.12293 D78 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D79 -3.06308 0.00000 0.00000 0.00003 0.00003 -3.06305 D80 0.07791 0.00000 0.00000 0.00003 0.00003 0.07794 D81 0.09100 0.00000 0.00000 0.00003 0.00003 0.09103 D82 -3.05120 0.00000 0.00000 0.00003 0.00003 -3.05117 D83 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D84 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D85 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D86 -3.13091 0.00000 0.00000 0.00000 0.00000 -3.13091 D87 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D88 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D90 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D91 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D93 3.13322 -0.00000 0.00000 -0.00000 -0.00000 3.13322 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00584 D95 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D97 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D98 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D101 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D102 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D105 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.951125D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184796 5.343186 7.723524 2 9 0 -0.332772 7.422844 1.451162 3 9 0 2.956458 10.172030 4.812076 4 8 0 2.719890 5.928275 5.038333 5 1 0 1.770023 5.751499 5.008540 6 7 0 5.165563 6.084198 1.616189 7 7 0 4.921303 8.146240 2.518979 8 7 0 4.750161 7.190523 3.460050 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100700 9.169686 15.948713 11 6 0 5.167459 7.431750 1.436024 12 6 0 4.895169 5.971174 2.902125 13 6 0 4.418460 7.541079 4.817353 14 6 0 2.919766 7.320820 5.137692 15 6 0 2.017159 8.107177 4.122114 16 6 0 1.204390 7.406620 3.225044 17 6 0 0.443665 8.112380 2.303403 18 6 0 0.410593 9.510702 2.296934 19 6 0 1.250631 10.169614 3.163457 20 6 0 2.056182 9.500037 4.038300 21 6 0 2.568444 7.838158 6.474820 22 6 0 2.205172 7.114602 7.599463 23 6 0 1.744221 5.491290 9.353241 24 6 0 1.633762 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086608 6.428558 12.150753 27 6 0 0.735355 6.902412 13.404887 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734879 9.169363 12.537022 30 6 0 1.085674 8.685213 11.287144 31 6 0 0.194130 8.770668 14.897387 32 1 0 5.361694 7.901448 0.481397 33 1 0 4.795008 5.055295 3.466188 34 1 0 1.195818 6.324227 3.179033 35 1 0 -0.316378 10.018561 1.665163 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577276 4.609406 9.956269 38 1 0 1.227771 5.360880 12.019504 39 1 0 0.600413 6.214923 14.232790 40 1 0 0.596760 10.233722 12.693949 41 1 0 1.225600 9.366187 10.455139 42 1 0 4.677847 8.588585 4.957668 43 1 0 5.001607 6.923045 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071467 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836199 5.661352 5.639523 4.209121 4.811281 7 N 6.514052 5.410068 3.636307 4.014067 4.675817 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636036 4.766688 4.205559 4.229006 10 N 9.355177 14.604256 11.592049 11.725992 11.613397 11 C 7.265744 5.500259 4.878052 4.607348 5.208520 12 C 5.566541 5.616405 5.005368 3.049108 3.775153 13 C 4.273853 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045323 2.347293 3.638119 2.787519 2.498044 17 C 6.330694 1.343365 4.104842 4.175088 3.827630 18 C 7.068512 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891753 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395692 6.633327 4.445370 4.352562 24 C 2.561587 8.533878 6.094022 4.903810 4.849485 25 C 3.994698 9.757139 7.091415 6.362677 6.285010 26 C 4.688753 10.839026 8.447846 7.314671 7.206710 27 C 6.067120 12.012630 9.458335 8.653702 8.537785 28 C 6.771412 12.215871 9.308773 9.142331 9.041470 29 C 6.317567 11.273264 8.100342 8.406858 8.332548 30 C 5.007654 10.017590 6.901954 7.022750 6.963898 31 C 8.196017 13.523876 10.550250 10.566911 10.458877 32 H 8.311787 5.796245 5.449356 5.624785 6.165826 33 H 5.002099 5.996644 5.601130 2.745878 3.466134 34 H 4.753201 2.555207 4.535667 2.436507 2.001206 35 H 8.051009 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159725 7.701147 5.218341 5.081491 38 H 4.401324 10.880112 8.836432 7.161362 7.042743 39 H 6.755793 12.872448 10.486158 9.439936 9.309647 40 H 7.151526 11.626062 8.227752 9.036206 8.973983 41 H 4.956442 9.342201 5.957299 6.587408 6.559558 42 H 4.939421 6.225821 2.343432 3.304141 4.062891 43 H 3.918031 6.718728 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649214 12.061621 16 C 4.475278 3.854998 3.560115 5.577738 12.911368 17 C 5.184796 4.482952 4.553411 6.620055 13.697034 18 C 5.900347 4.717792 5.056472 6.861018 13.665606 19 C 5.866120 4.240663 4.605394 6.137525 12.895299 20 C 5.215634 3.514259 3.595240 5.044302 12.108643 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990603 6.830283 2.306854 7.773969 24 C 8.884563 8.037238 7.014761 1.343506 6.862568 25 C 10.305960 9.343187 8.376690 2.437962 5.390933 26 C 11.301924 10.508396 9.462057 3.719418 4.831976 27 C 12.620207 11.729120 10.728535 4.859946 3.508643 28 C 13.029853 11.914605 11.030860 5.061413 2.592649 29 C 12.182520 10.905691 10.120757 4.213868 3.512525 30 C 10.813794 9.585576 8.770745 2.828773 4.834504 31 C 14.433381 13.265031 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273052 4.199362 3.669168 5.785434 13.146951 35 H 6.747836 5.627422 6.073650 7.770596 14.310378 36 H 6.292397 4.772206 4.192588 2.556567 9.723059 37 H 9.198247 8.888475 7.676603 3.343991 7.714995 38 H 11.147123 10.566947 9.434992 4.079184 5.631210 39 H 13.417761 12.633821 11.585514 5.824472 3.488062 40 H 12.681060 11.251189 10.572449 4.851355 3.494584 41 H 10.218699 8.839068 8.129411 2.461588 5.654825 42 H 4.204201 2.490410 2.050041 4.793421 11.998969 43 H 3.981910 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262222 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565774 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621120 23 C 8.841169 7.195531 5.650439 4.743410 5.855087 24 C 9.039273 7.619399 5.695112 4.798117 5.768093 25 C 10.400923 9.043797 7.012342 6.164793 7.039775 26 C 11.509351 10.012565 8.131278 7.303398 8.254861 27 C 12.774092 11.334870 9.365836 8.561146 9.447981 28 C 13.040302 11.776568 9.626635 8.842445 9.595782 29 C 12.078875 10.971220 8.707087 7.933531 8.578062 30 C 10.736699 9.601396 7.367136 6.560581 7.248410 31 C 14.413015 13.184205 10.998361 10.236347 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726462 3.814478 2.793124 2.177823 35 H 6.067665 6.713541 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672326 37 H 9.666934 7.913519 6.563192 5.689704 6.816544 38 H 11.481275 9.846262 8.173416 7.352791 8.398455 39 H 13.641693 12.119749 10.246298 9.451096 10.383331 40 H 12.469290 11.511970 9.159502 8.424866 8.945171 41 H 10.031188 9.057587 6.731271 5.943818 6.505296 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496931 5.669808 6.089222 5.470137 4.288867 23 C 6.443190 7.632940 8.229563 7.774560 6.664531 24 C 6.548692 7.633812 7.999292 7.380099 6.304284 25 C 7.851821 8.847349 9.090761 8.413262 7.412852 26 C 8.979908 10.010941 10.346707 9.736216 8.728456 27 C 10.203108 11.171037 11.414695 10.762296 9.809444 28 C 10.436162 11.302927 11.375518 10.633689 9.759847 29 C 9.488974 10.292180 10.250905 9.440880 8.607175 30 C 8.163722 9.024850 9.053234 8.259840 7.358775 31 C 11.795120 12.613645 12.624021 11.864163 11.041693 32 H 5.005560 5.248924 5.513554 5.407297 5.112089 33 H 4.298769 5.443530 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898283 2.685515 37 H 7.298825 8.492483 9.167839 8.784356 7.692203 38 H 9.029292 10.128583 10.602696 10.077401 9.028760 39 H 11.088526 12.080364 12.383975 11.772532 10.809203 40 H 9.900600 10.605988 10.423786 9.553111 8.808431 41 H 7.490970 8.284580 8.200087 7.335854 6.471755 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161621 3.791413 2.479558 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644906 7.241355 8.686906 34 H 3.877925 4.602574 6.254228 6.589413 7.958680 35 H 6.017405 7.071571 9.156899 8.892210 9.919485 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219150 4.854648 2.718949 2.747662 2.166344 39 H 8.166648 6.883727 5.063788 4.656661 3.406818 40 H 6.950095 6.186249 5.913346 4.627141 3.406991 41 H 4.470016 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125394 5.930431 7.121786 43 H 2.774476 3.498904 5.240921 5.406958 6.719445 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514777 13.762910 13.980269 12.975096 11.647438 33 H 9.542523 10.893592 11.451541 10.755939 9.386310 34 H 8.972991 10.252532 10.626296 9.791793 8.445582 35 H 11.171575 12.191704 12.097096 10.955528 9.814586 36 H 6.257555 7.326545 7.312980 6.216656 4.919297 37 H 2.892374 4.226071 5.273718 5.306895 4.315681 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324853 9.473221 9.583812 8.563346 7.278414 43 H 7.728776 8.978032 9.337701 8.526209 7.202060 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012838 5.207628 3.827116 0.000000 35 H 13.300737 6.174461 7.348739 4.269267 0.000000 36 H 8.629068 6.802466 5.446031 4.514025 5.833237 37 H 6.606349 10.720661 7.257670 7.001218 10.079054 38 H 4.580096 12.516858 9.272420 8.892861 11.458218 39 H 2.671814 14.649744 11.612884 11.070321 13.162577 40 H 2.675402 13.315049 11.383890 10.304205 11.068615 41 H 4.599145 10.896251 8.953765 7.886452 8.948015 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711542 5.130924 2.772920 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615602 2.223467 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537294 6.331606 4.959601 4.303347 0.000000 41 H 4.105430 4.795781 4.299968 4.959029 2.482000 42 H 2.687250 7.101649 8.496506 10.406134 8.900100 43 H 3.322580 6.073733 7.688774 9.800066 9.057602 41 42 43 41 H 0.000000 42 H 6.537955 0.000000 43 H 6.687917 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2350285031 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-62704.chk" B after Tr= -0.000025 0.000015 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3496 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1472. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2512 1716. Error on total polarization charges = 0.00578 SCF Done: E(RAPF) = -1753.53289406 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000343 -0.000000015 -0.000000032 2 9 -0.000000780 -0.000000194 0.000000346 3 9 -0.000000583 0.000000129 -0.000000057 4 8 -0.000000088 0.000000078 -0.000000125 5 1 -0.000000080 -0.000000019 0.000000028 6 7 -0.000000662 0.000000423 -0.000000475 7 7 -0.000000630 0.000000401 -0.000000380 8 7 -0.000000526 0.000000342 -0.000000415 9 7 0.000000244 -0.000000079 0.000000025 10 7 0.000001130 -0.000000423 0.000000355 11 6 -0.000000778 0.000000448 -0.000000422 12 6 -0.000000291 0.000000381 -0.000000416 13 6 -0.000000336 0.000000300 -0.000000329 14 6 -0.000000227 0.000000192 -0.000000127 15 6 -0.000000413 -0.000000021 0.000000072 16 6 -0.000000497 -0.000000052 0.000000145 17 6 -0.000000742 -0.000000112 0.000000241 18 6 -0.000000870 -0.000000081 0.000000284 19 6 -0.000000837 -0.000000018 0.000000188 20 6 -0.000000650 0.000000052 0.000000039 21 6 -0.000000097 0.000000050 -0.000000071 22 6 0.000000170 -0.000000003 0.000000027 23 6 0.000000609 -0.000000084 0.000000009 24 6 0.000000502 -0.000000128 0.000000079 25 6 0.000000624 -0.000000182 0.000000125 26 6 0.000000899 -0.000000226 0.000000113 27 6 0.000001009 -0.000000307 0.000000189 28 6 0.000000891 -0.000000303 0.000000244 29 6 0.000000654 -0.000000242 0.000000221 30 6 0.000000511 -0.000000207 0.000000168 31 6 0.000001015 -0.000000360 0.000000333 32 1 -0.000000972 0.000000475 -0.000000456 33 1 -0.000000212 0.000000365 -0.000000425 34 1 -0.000000403 -0.000000051 0.000000128 35 1 -0.000001039 -0.000000183 0.000000408 36 1 -0.000000201 0.000000057 -0.000000036 37 1 0.000000776 -0.000000108 0.000000020 38 1 0.000000983 -0.000000196 0.000000096 39 1 0.000001209 -0.000000318 0.000000204 40 1 0.000000541 -0.000000277 0.000000277 41 1 0.000000317 -0.000000170 0.000000176 42 1 -0.000000390 0.000000321 -0.000000349 43 1 -0.000000123 0.000000344 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001209 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000013 Search for a local minimum. Step number 236 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -7.28D-12 DEPred=-2.95D-12 R= 2.47D+00 Trust test= 2.47D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00124 0.00364 0.00455 0.00480 0.00865 Eigenvalues --- 0.01236 0.01516 0.01538 0.01707 0.01788 Eigenvalues --- 0.01823 0.01889 0.01982 0.02023 0.02059 Eigenvalues --- 0.02064 0.02091 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02180 0.02201 0.02209 0.02289 Eigenvalues --- 0.02311 0.02358 0.02438 0.02485 0.02508 Eigenvalues --- 0.02563 0.03787 0.04549 0.04878 0.05014 Eigenvalues --- 0.05518 0.06236 0.06507 0.07328 0.07451 Eigenvalues --- 0.07848 0.08296 0.09495 0.12688 0.12936 Eigenvalues --- 0.15481 0.15657 0.15839 0.15904 0.15976 Eigenvalues --- 0.15995 0.16005 0.16007 0.16037 0.16117 Eigenvalues --- 0.16250 0.16626 0.19086 0.20774 0.22043 Eigenvalues --- 0.22647 0.22948 0.23193 0.23357 0.23686 Eigenvalues --- 0.23881 0.24404 0.24648 0.24798 0.24906 Eigenvalues --- 0.25069 0.25181 0.25545 0.25850 0.26132 Eigenvalues --- 0.27199 0.28505 0.31952 0.33739 0.34193 Eigenvalues --- 0.34432 0.34657 0.34975 0.35218 0.35324 Eigenvalues --- 0.35360 0.35405 0.35459 0.35551 0.35707 Eigenvalues --- 0.35886 0.35983 0.36507 0.36598 0.39658 Eigenvalues --- 0.40481 0.40899 0.41181 0.41774 0.42395 Eigenvalues --- 0.43306 0.43785 0.44641 0.45397 0.45717 Eigenvalues --- 0.46213 0.46491 0.46689 0.46971 0.49095 Eigenvalues --- 0.49419 0.50561 0.51592 0.52158 0.52435 Eigenvalues --- 0.53217 0.54060 0.54651 0.56064 0.56742 Eigenvalues --- 0.60022 0.66444 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-3.20990432D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23767882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35591 -0.00000 0.00000 -0.00000 -0.00000 3.35591 R2 3.20252 -0.00000 0.00000 -0.00000 -0.00000 3.20252 R3 2.53859 0.00000 0.00000 0.00000 0.00000 2.53859 R4 2.57780 0.00000 0.00000 0.00000 0.00000 2.57780 R5 1.82668 0.00000 0.00000 0.00000 0.00000 1.82668 R6 2.66512 0.00000 0.00000 0.00000 0.00000 2.66512 R7 2.56917 0.00000 0.00000 0.00000 0.00000 2.56917 R8 2.49237 -0.00000 0.00000 -0.00000 -0.00000 2.49237 R9 2.55519 -0.00000 0.00000 0.00000 0.00000 2.55519 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.54876 0.00000 0.00000 -0.00000 -0.00000 2.54876 R12 2.72225 0.00000 0.00000 0.00000 0.00000 2.72225 R13 2.53063 -0.00000 0.00000 -0.00000 -0.00000 2.53063 R14 2.53886 -0.00000 0.00000 0.00000 0.00000 2.53886 R15 2.19682 -0.00000 0.00000 -0.00000 -0.00000 2.19682 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R18 2.92585 0.00000 0.00000 -0.00000 -0.00000 2.92585 R19 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R20 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R21 2.96660 -0.00000 0.00000 -0.00000 -0.00000 2.96660 R22 2.78949 0.00000 0.00000 0.00000 0.00000 2.78949 R23 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62272 0.00000 0.00000 0.00000 0.00000 2.62272 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R30 2.57904 0.00000 0.00000 -0.00000 -0.00000 2.57904 R31 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R32 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R33 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78146 -0.00000 0.00000 0.00000 0.00000 2.78146 R36 2.64876 -0.00000 0.00000 -0.00000 -0.00000 2.64876 R37 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R38 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R39 2.05023 -0.00000 0.00000 -0.00000 -0.00000 2.05023 R40 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R42 2.64931 0.00000 0.00000 0.00000 0.00000 2.64931 R43 2.70257 0.00000 0.00000 0.00000 0.00000 2.70257 R44 2.61824 0.00000 0.00000 -0.00000 -0.00000 2.61824 R45 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55379 -0.00000 0.00000 -0.00000 -0.00000 1.55379 A2 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.78691 -0.00000 0.00000 -0.00000 -0.00000 1.78690 A4 1.78434 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91505 0.00000 0.00000 0.00000 0.00000 1.91505 A6 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A7 2.25818 0.00000 0.00000 0.00000 0.00000 2.25818 A8 1.96012 -0.00000 0.00000 0.00000 0.00000 1.96012 A9 2.01235 0.00000 0.00000 0.00000 0.00000 2.01235 A10 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A11 2.12041 -0.00000 0.00000 0.00000 0.00000 2.12042 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96406 0.00000 0.00000 0.00000 0.00000 1.96406 A16 1.87638 -0.00000 0.00000 -0.00000 -0.00000 1.87638 A17 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A18 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A19 1.88147 -0.00000 0.00000 0.00000 0.00000 1.88147 A20 1.91333 0.00000 0.00000 -0.00000 -0.00000 1.91333 A21 1.83700 0.00000 0.00000 -0.00000 -0.00000 1.83700 A22 1.94715 -0.00000 0.00000 -0.00000 -0.00000 1.94715 A23 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A24 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A25 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A26 1.84794 -0.00000 0.00000 -0.00000 -0.00000 1.84794 A27 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A28 2.12067 0.00000 0.00000 -0.00000 -0.00000 2.12067 A29 2.06864 0.00000 0.00000 -0.00000 -0.00000 2.06864 A30 2.08259 -0.00000 0.00000 -0.00000 -0.00000 2.08259 A31 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A32 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A33 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A34 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A35 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12281 A36 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 A37 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A38 2.15320 0.00000 0.00000 -0.00000 -0.00000 2.15320 A39 2.12876 -0.00000 0.00000 -0.00000 -0.00000 2.12876 A40 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A41 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.23261 -0.00000 0.00000 0.00000 0.00000 2.23261 A44 2.04300 0.00000 0.00000 -0.00000 -0.00000 2.04300 A45 2.00751 0.00000 0.00000 -0.00000 -0.00000 2.00751 A46 1.96466 0.00000 0.00000 -0.00000 -0.00000 1.96466 A47 2.19018 -0.00000 0.00000 -0.00000 -0.00000 2.19018 A48 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A49 1.94606 0.00000 0.00000 0.00000 0.00000 1.94606 A50 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A51 2.23671 -0.00000 0.00000 0.00000 0.00000 2.23671 A52 2.00009 -0.00000 0.00000 -0.00000 -0.00000 2.00008 A53 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A54 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A55 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A58 2.10690 -0.00000 0.00000 0.00000 0.00000 2.10690 A59 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A60 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 A61 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A62 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A65 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A66 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A67 2.09093 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A68 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A69 2.10092 0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A72 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D2 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D3 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D4 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D5 -2.89654 -0.00000 0.00000 0.00000 0.00000 -2.89654 D6 -0.80279 0.00000 0.00000 0.00000 0.00000 -0.80279 D7 1.26632 -0.00000 0.00000 -0.00000 -0.00000 1.26632 D8 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D9 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D10 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D11 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D12 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D13 -3.11155 0.00000 0.00000 0.00000 0.00000 -3.11155 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D16 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D17 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D18 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D19 -0.03116 0.00000 0.00000 0.00000 0.00000 -0.03116 D20 1.78754 0.00000 0.00000 -0.00000 -0.00000 1.78754 D21 -0.32774 0.00000 0.00000 -0.00000 -0.00000 -0.32774 D22 -2.40449 0.00000 0.00000 -0.00000 -0.00000 -2.40449 D23 -1.31286 -0.00000 0.00000 -0.00000 -0.00000 -1.31286 D24 2.85505 -0.00000 0.00000 -0.00000 -0.00000 2.85505 D25 0.77829 -0.00000 0.00000 -0.00000 -0.00000 0.77829 D26 0.01060 -0.00000 0.00000 -0.00000 -0.00000 0.01060 D27 -3.08222 -0.00000 0.00000 -0.00000 -0.00000 -3.08222 D28 -0.01213 0.00000 0.00000 0.00000 0.00000 -0.01213 D29 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D30 1.13665 -0.00000 0.00000 -0.00000 -0.00000 1.13665 D31 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D32 -3.02046 -0.00000 0.00000 -0.00000 -0.00000 -3.02046 D33 -3.05565 -0.00000 0.00000 -0.00000 -0.00000 -3.05565 D34 1.12241 0.00000 0.00000 -0.00000 -0.00000 1.12241 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97080 -0.00000 0.00000 -0.00000 -0.00000 -0.97081 D37 -3.07593 0.00000 0.00000 -0.00000 -0.00000 -3.07593 D38 1.15527 -0.00000 0.00000 -0.00000 -0.00000 1.15527 D39 -0.05408 -0.00000 0.00000 0.00000 0.00000 -0.05408 D40 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D41 1.98404 0.00000 0.00000 0.00000 0.00000 1.98404 D42 -1.09575 -0.00000 0.00000 0.00000 0.00000 -1.09575 D43 -2.18691 0.00000 0.00000 0.00000 0.00000 -2.18691 D44 1.01649 0.00000 0.00000 0.00000 0.00000 1.01649 D45 0.10805 -0.00000 0.00000 -0.00000 -0.00000 0.10804 D46 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D47 -1.94748 -0.00000 0.00000 -0.00000 -0.00000 -1.94749 D48 1.20701 -0.00000 0.00000 -0.00000 -0.00000 1.20701 D49 2.23494 -0.00000 0.00000 -0.00000 -0.00000 2.23494 D50 -0.89375 -0.00000 0.00000 -0.00000 -0.00000 -0.89375 D51 -3.10562 -0.00000 0.00000 -0.00000 -0.00000 -3.10562 D52 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03631 D53 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D54 3.04531 0.00000 0.00000 0.00000 0.00000 3.04532 D55 0.06257 0.00000 0.00000 0.00000 0.00000 0.06257 D56 -3.12475 0.00000 0.00000 0.00000 0.00000 -3.12475 D57 -3.01803 -0.00000 0.00000 0.00000 0.00000 -3.01803 D58 0.07783 0.00000 0.00000 0.00000 0.00000 0.07783 D59 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D60 -0.06372 -0.00000 0.00000 -0.00000 -0.00000 -0.06372 D61 0.07150 -0.00000 0.00000 -0.00000 -0.00000 0.07150 D62 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D63 -3.11166 -0.00000 0.00000 -0.00000 -0.00000 -3.11166 D64 0.10157 0.00000 0.00000 0.00000 0.00000 0.10157 D65 0.09642 -0.00000 0.00000 0.00000 0.00000 0.09642 D66 -2.97354 0.00000 0.00000 0.00000 0.00000 -2.97354 D67 -0.04190 0.00000 0.00000 0.00000 0.00000 -0.04190 D68 3.02466 -0.00000 0.00000 -0.00000 -0.00000 3.02466 D69 3.05005 0.00000 0.00000 -0.00000 -0.00000 3.05005 D70 -0.04474 -0.00000 0.00000 -0.00000 -0.00000 -0.04474 D71 0.07886 -0.00000 0.00000 -0.00000 -0.00000 0.07886 D72 -3.11806 -0.00000 0.00000 0.00000 0.00000 -3.11806 D73 -3.07541 -0.00000 0.00000 -0.00000 -0.00000 -3.07541 D74 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D75 0.00814 0.00000 0.00000 -0.00000 -0.00000 0.00814 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12293 0.00000 0.00000 -0.00000 -0.00000 -3.12293 D78 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D79 -3.06305 -0.00000 0.00000 -0.00002 -0.00002 -3.06307 D80 0.07794 -0.00000 0.00000 -0.00002 -0.00002 0.07791 D81 0.09103 -0.00000 0.00000 -0.00002 -0.00002 0.09101 D82 -3.05117 -0.00000 0.00000 -0.00002 -0.00002 -3.05119 D83 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D84 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D85 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D86 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D87 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D88 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D91 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D92 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D93 3.13322 0.00000 0.00000 0.00000 0.00000 3.13322 D94 -0.00584 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D98 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D101 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D102 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D103 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D104 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D105 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.603944D-12 Optimization stopped. -- Number of steps exceeded, NStep= 236 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7759 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6947 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3434 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3641 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9666 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4103 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3595 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3189 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3521 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3206 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3487 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4406 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3392 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3435 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1625 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5483 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0882 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0933 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5699 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4761 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3986 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3959 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3879 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0834 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3987 -DE/DX = 0.0 ! ! R28 R(18,19) 1.375 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0888 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3648 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3858 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0849 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3977 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0813 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4719 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4017 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4021 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3859 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0849 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4017 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0846 -DE/DX = 0.0 ! ! R42 R(28,29) 1.402 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4301 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3855 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0847 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0842 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0254 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.7845 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3821 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2353 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7243 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.8575 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3839 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.3067 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2991 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2088 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.4908 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3582 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9234 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7184 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.5325 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5084 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.4198 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.9366 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.8 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6257 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.2525 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.5636 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0946 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.5751 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.5883 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.8791 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8783 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.5054 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.5242 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.3237 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.1586 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.3921 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4942 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7715 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.6278 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.497 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.9969 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.3695 -DE/DX = 0.0 ! ! A39 A(18,19,20) 121.9687 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.4201 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.7617 -DE/DX = 0.0 ! ! A42 A(15,20,19) 120.7655 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.9189 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0553 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.022 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.5665 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.4879 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8799 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.5011 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.342 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.1542 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.5964 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.9115 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4886 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.7283 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.2354 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0364 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7167 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.6675 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6145 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7897 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3693 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8409 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9483 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9375 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.1141 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.8014 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.825 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3736 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7071 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.9314 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.3615 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9348 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9882 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.29 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.7953 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.0932 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3576 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.9593 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -45.9964 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 72.5549 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1613 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7567 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2916 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.6779 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2162 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.2786 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0328 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5702 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3379 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.6331 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.1858 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.7853 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.4184 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.7779 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.7674 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.2215 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.5822 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.5926 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6071 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.5981 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6948 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9459 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.1252 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.4897 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -173.0597 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -175.0759 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.3092 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.2608 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.623 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.238 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.192 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -3.0984 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.5572 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 113.6769 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.782 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.3005 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.2407 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.1905 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.0705 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.5827 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.1563 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.0526 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.2084 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -177.9387 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -2.0802 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.3748 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.4837 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.5848 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0351 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.9206 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.4595 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.8887 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.6509 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.0965 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.6656 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.285 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.8193 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.5242 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -170.3715 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.4009 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.3003 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.755 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.5635 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.5184 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.6515 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.2079 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.6222 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.4666 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7845 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.9307 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.3873 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -175.5012 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 4.4642 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 5.2143 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -174.8204 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8361 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.5776 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1985 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.3878 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8532 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0928 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1805 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.8735 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0742 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9289 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.5204 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.3343 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0705 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9993 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.785 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1452 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0882 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9549 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9818 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0249 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0386 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9839 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.918 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0272 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184796 5.343186 7.723524 2 9 0 -0.332772 7.422844 1.451162 3 9 0 2.956458 10.172030 4.812076 4 8 0 2.719890 5.928275 5.038333 5 1 0 1.770023 5.751499 5.008540 6 7 0 5.165563 6.084198 1.616189 7 7 0 4.921303 8.146240 2.518979 8 7 0 4.750161 7.190523 3.460050 9 7 0 1.883256 7.714276 8.752760 10 7 0 -0.100700 9.169686 15.948713 11 6 0 5.167459 7.431750 1.436024 12 6 0 4.895169 5.971174 2.902125 13 6 0 4.418460 7.541079 4.817353 14 6 0 2.919766 7.320820 5.137692 15 6 0 2.017159 8.107177 4.122114 16 6 0 1.204390 7.406620 3.225044 17 6 0 0.443665 8.112380 2.303403 18 6 0 0.410593 9.510702 2.296934 19 6 0 1.250631 10.169614 3.163457 20 6 0 2.056182 9.500037 4.038300 21 6 0 2.568444 7.838158 6.474820 22 6 0 2.205172 7.114602 7.599463 23 6 0 1.744221 5.491290 9.353241 24 6 0 1.633762 6.831453 9.734283 25 6 0 1.264325 7.310651 11.076049 26 6 0 1.086608 6.428558 12.150753 27 6 0 0.735355 6.902412 13.404887 28 6 0 0.556610 8.278247 13.604549 29 6 0 0.734879 9.169363 12.537022 30 6 0 1.085674 8.685213 11.287144 31 6 0 0.194130 8.770668 14.897387 32 1 0 5.361694 7.901448 0.481397 33 1 0 4.795008 5.055295 3.466188 34 1 0 1.195818 6.324227 3.179033 35 1 0 -0.316378 10.018561 1.665163 36 1 0 2.580951 8.914992 6.606243 37 1 0 1.577276 4.609406 9.956269 38 1 0 1.227771 5.360880 12.019504 39 1 0 0.600413 6.214923 14.232790 40 1 0 0.596760 10.233722 12.693949 41 1 0 1.225600 9.366187 10.455139 42 1 0 4.677847 8.588585 4.957668 43 1 0 5.001607 6.923045 5.505285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071467 0.000000 3 F 5.691198 5.447275 0.000000 4 O 2.799805 4.941687 4.256362 0.000000 5 H 2.776669 4.457587 4.581192 0.966635 0.000000 6 N 6.836199 5.661352 5.639523 4.209121 4.811281 7 N 6.514052 5.410068 3.636307 4.014067 4.675817 8 N 5.307633 5.470449 3.732925 2.864655 3.653742 9 N 2.602368 7.636036 4.766688 4.205559 4.229006 10 N 9.355177 14.604256 11.592049 11.725992 11.613397 11 C 7.265744 5.500259 4.878052 4.607348 5.208520 12 C 5.566541 5.616405 5.005368 3.049108 3.775153 13 C 4.273853 5.824038 3.009881 2.352681 3.202087 14 C 3.337326 4.917308 2.869978 1.410321 1.949707 15 C 4.542896 3.622771 2.371065 2.465948 2.529040 16 C 5.045323 2.347293 3.638119 2.787519 2.498044 17 C 6.330694 1.343365 4.104842 4.175088 3.827630 18 C 7.068512 2.372146 3.639330 5.067731 4.830369 19 C 6.705318 3.603313 2.372298 4.864446 4.815998 20 C 5.556693 4.088413 1.364112 3.768031 3.882627 21 C 2.816262 5.816071 2.891753 2.394595 2.672377 22 C 1.775872 6.658662 4.204976 2.869093 2.959778 23 C 1.694703 8.395692 6.633327 4.445370 4.352562 24 C 2.561587 8.533878 6.094022 4.903810 4.849485 25 C 3.994698 9.757139 7.091415 6.362677 6.285010 26 C 4.688753 10.839026 8.447846 7.314671 7.206710 27 C 6.067120 12.012630 9.458335 8.653702 8.537785 28 C 6.771412 12.215871 9.308773 9.142331 9.041470 29 C 6.317567 11.273264 8.100342 8.406858 8.332548 30 C 5.007654 10.017590 6.901954 7.022750 6.963898 31 C 8.196017 13.523876 10.550250 10.566911 10.458877 32 H 8.311787 5.796245 5.449356 5.624785 6.165826 33 H 5.002099 5.996644 5.601130 2.745878 3.466134 34 H 4.753201 2.555207 4.535667 2.436507 2.001206 35 H 8.051009 2.604575 4.542915 6.109635 5.808533 36 H 3.763383 6.106648 2.222653 3.376111 3.635649 37 H 2.427481 9.159725 7.701147 5.218341 5.081491 38 H 4.401324 10.880112 8.836432 7.161362 7.042743 39 H 6.755793 12.872448 10.486158 9.439936 9.309647 40 H 7.151526 11.626062 8.227752 9.036206 8.973983 41 H 4.956442 9.342201 5.957299 6.587408 6.559558 42 H 4.939421 6.225821 2.343432 3.304141 4.062891 43 H 3.918031 6.718728 3.901163 2.532557 3.473098 6 7 8 9 10 6 N 0.000000 7 N 2.264225 0.000000 8 N 2.190054 1.352146 0.000000 9 N 8.022552 6.948119 6.042040 0.000000 10 N 15.578030 14.374482 13.543067 7.605001 0.000000 11 C 1.359544 1.320561 2.080627 8.024989 15.536797 12 C 1.318908 2.208709 1.348748 6.807346 14.331876 13 C 3.595569 2.429320 1.440551 4.684516 12.123628 14 C 4.355896 3.397812 2.486324 3.781253 11.376278 15 C 4.503838 3.317472 2.957682 4.649214 12.061621 16 C 4.475278 3.854998 3.560115 5.577738 12.911368 17 C 5.184796 4.482952 4.553411 6.620055 13.697034 18 C 5.900347 4.717792 5.056472 6.861018 13.665606 19 C 5.866120 4.240663 4.605394 6.137525 12.895299 20 C 5.215634 3.514259 3.595240 5.044302 12.108643 21 C 5.781670 4.612975 3.777322 2.381983 9.932369 22 C 6.754644 5.852603 4.859781 1.339154 8.902269 23 C 8.480512 7.990603 6.830283 2.306854 7.773969 24 C 8.884563 8.037238 7.014761 1.343506 6.862568 25 C 10.305960 9.343187 8.376690 2.437962 5.390933 26 C 11.301924 10.508396 9.462057 3.719418 4.831976 27 C 12.620207 11.729120 10.728535 4.859946 3.508643 28 C 13.029853 11.914605 11.030860 5.061413 2.592649 29 C 12.182520 10.905691 10.120757 4.213868 3.512525 30 C 10.813794 9.585576 8.770745 2.828773 4.834504 31 C 14.433381 13.265031 12.412371 6.459532 1.162509 32 H 2.151423 2.098954 3.122781 8.974967 16.452479 33 H 2.149057 3.235289 2.135708 6.595174 14.025320 34 H 4.273052 4.199362 3.669168 5.785434 13.146951 35 H 6.747836 5.627422 6.073650 7.770596 14.310378 36 H 6.292397 4.772206 4.192588 2.556567 9.723059 37 H 9.198247 8.888475 7.676603 3.343991 7.714995 38 H 11.147123 10.566947 9.434992 4.079184 5.631210 39 H 13.417761 12.633821 11.585514 5.824472 3.488062 40 H 12.681060 11.251189 10.572449 4.851355 3.494584 41 H 10.218699 8.839068 8.129411 2.461588 5.654825 42 H 4.204201 2.490410 2.050041 4.793421 11.998969 43 H 3.981910 3.228107 2.077921 4.571243 11.838334 11 12 13 14 15 11 C 0.000000 12 C 2.087312 0.000000 13 C 3.465016 2.521895 0.000000 14 C 4.332064 3.274374 1.548294 0.000000 15 C 4.194719 3.786003 2.563214 1.569858 0.000000 16 C 4.348234 3.973239 3.589397 2.570623 1.398610 17 C 4.850756 4.975853 4.737649 3.845886 2.404916 18 C 5.262222 5.745079 5.127857 4.377378 2.807529 19 C 5.081483 5.565774 4.436182 3.846979 2.400049 20 C 4.552988 4.669434 3.166196 2.589098 1.395926 21 C 5.684146 4.654399 2.501602 1.476136 2.431360 22 C 6.845707 5.532495 3.580595 2.571670 3.621120 23 C 8.841169 7.195531 5.650439 4.743410 5.855087 24 C 9.039273 7.619399 5.695112 4.798117 5.768093 25 C 10.400923 9.043797 7.012342 6.164793 7.039775 26 C 11.509351 10.012565 8.131278 7.303398 8.254861 27 C 12.774092 11.334870 9.365836 8.561146 9.447981 28 C 13.040302 11.776568 9.626635 8.842445 9.595782 29 C 12.078875 10.971220 8.707087 7.933531 8.578062 30 C 10.736699 9.601396 7.367136 6.560581 7.248410 31 C 14.413015 13.184205 10.998361 10.236347 10.948523 32 H 1.081507 3.131059 4.451974 5.289729 4.948036 33 H 3.147669 1.080293 2.854217 3.382759 4.178596 34 H 4.476452 3.726462 3.814478 2.793124 2.177823 35 H 6.067665 6.713541 6.204265 5.459752 3.890423 36 H 5.968350 5.267083 2.909330 2.193814 2.672326 37 H 9.666934 7.913519 6.563192 5.689704 6.816544 38 H 11.481275 9.846262 8.173416 7.352791 8.398455 39 H 13.641693 12.119749 10.246298 9.451096 10.383331 40 H 12.469290 11.511970 9.159502 8.424866 8.945171 41 H 10.031188 9.057587 6.731271 5.943818 6.505296 42 H 3.738979 3.335165 1.088227 2.174968 2.830047 43 H 4.104287 2.773775 1.093287 2.151142 3.496035 16 17 18 19 20 16 C 0.000000 17 C 1.387884 0.000000 18 C 2.432830 1.398728 0.000000 19 C 2.764067 2.371307 1.375023 0.000000 20 C 2.401943 2.745118 2.395920 1.364770 0.000000 21 C 3.550763 4.689414 4.990837 4.258808 2.993474 22 C 4.496931 5.669808 6.089222 5.470137 4.288867 23 C 6.443190 7.632940 8.229563 7.774560 6.664531 24 C 6.548692 7.633812 7.999292 7.380099 6.304284 25 C 7.851821 8.847349 9.090761 8.413262 7.412852 26 C 8.979908 10.010941 10.346707 9.736216 8.728456 27 C 10.203108 11.171037 11.414695 10.762296 9.809444 28 C 10.436162 11.302927 11.375518 10.633689 9.759847 29 C 9.488974 10.292180 10.250905 9.440880 8.607175 30 C 8.163722 9.024850 9.053234 8.259840 7.358775 31 C 11.795120 12.613645 12.624021 11.864163 11.041693 32 H 5.005560 5.248924 5.513554 5.407297 5.112089 33 H 4.298769 5.443530 6.359316 6.229808 5.252067 34 H 1.083405 2.128369 3.398279 3.845810 3.400638 35 H 3.401205 2.149079 1.088826 2.173297 3.395539 36 H 3.950015 4.870997 4.861632 3.898283 2.685515 37 H 7.298825 8.492483 9.167839 8.784356 7.692203 38 H 9.029292 10.128583 10.602696 10.077401 9.028760 39 H 11.088526 12.080364 12.383975 11.772532 10.809203 40 H 9.900600 10.605988 10.423786 9.553111 8.808431 41 H 7.490970 8.284580 8.200087 7.335854 6.471755 42 H 4.057577 5.019979 5.112657 4.179074 2.923886 43 H 4.455581 5.695735 6.169837 5.485817 4.179529 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 3.804266 2.433794 0.000000 24 C 3.537115 2.228034 1.397652 0.000000 25 C 4.811476 3.606977 2.551165 1.471887 0.000000 26 C 6.033160 4.736674 3.022747 2.510185 1.401663 27 C 7.229223 5.992356 4.407370 3.779617 2.422798 28 C 7.421198 6.335052 5.220266 4.269945 2.798287 29 C 6.471812 5.546466 4.968245 3.758878 2.422719 30 C 5.106326 4.161621 3.791413 2.479558 1.402105 31 C 8.800374 7.748970 6.625305 5.700065 4.228427 32 H 6.612668 7.826214 9.879504 10.032859 11.374715 33 H 4.664095 5.294521 6.644906 7.241355 8.686906 34 H 3.877925 4.602574 6.254228 6.589413 7.958680 35 H 6.017405 7.071571 9.156899 8.892210 9.919485 36 H 1.084896 2.090239 4.468540 3.875942 4.928142 37 H 4.850541 3.496398 1.081311 2.233823 2.940845 38 H 6.219150 4.854648 2.718949 2.747662 2.166344 39 H 8.166648 6.883727 5.063788 4.656661 3.406818 40 H 6.950095 6.186249 5.913346 4.627141 3.406991 41 H 4.470016 3.766176 4.061771 2.666666 2.147617 42 H 2.704528 3.907151 6.125394 5.930431 7.121786 43 H 2.774476 3.498904 5.240921 5.406958 6.719445 26 27 28 29 30 26 C 0.000000 27 C 1.385918 0.000000 28 C 2.411591 1.401691 0.000000 29 C 2.790149 2.427397 1.401956 0.000000 30 C 2.416260 2.790329 2.411616 1.385515 0.000000 31 C 3.718333 2.451706 1.430140 2.454117 3.719678 32 H 12.514777 13.762910 13.980269 12.975096 11.647438 33 H 9.542523 10.893592 11.451541 10.755939 9.386310 34 H 8.972991 10.252532 10.626296 9.791793 8.445582 35 H 11.171575 12.191704 12.097096 10.955528 9.814586 36 H 6.257555 7.326545 7.312980 6.216656 4.919297 37 H 2.892374 4.226071 5.273718 5.306895 4.315681 38 H 1.084937 2.130277 3.387308 3.874959 3.407012 39 H 2.148698 1.084562 2.157293 3.409168 3.874873 40 H 3.874827 3.409145 2.157472 1.084695 2.148492 41 H 3.394715 3.874473 3.398520 2.147971 1.084222 42 H 8.324853 9.473221 9.583812 8.563346 7.278414 43 H 7.728776 8.978032 9.337701 8.526209 7.202060 31 32 33 34 35 31 C 0.000000 32 H 15.338841 0.000000 33 H 12.870291 4.163016 0.000000 34 H 12.012838 5.207628 3.827116 0.000000 35 H 13.300737 6.174461 7.348739 4.269267 0.000000 36 H 8.629068 6.802466 5.446031 4.514025 5.833237 37 H 6.606349 10.720661 7.257670 7.001218 10.079054 38 H 4.580096 12.516858 9.272420 8.892861 11.458218 39 H 2.671814 14.649744 11.612884 11.070321 13.162577 40 H 2.675402 13.315049 11.383890 10.304205 11.068615 41 H 4.599145 10.896251 8.953765 7.886452 8.948015 42 H 10.905727 4.580045 3.836975 4.518339 6.150423 43 H 10.711542 5.130924 2.772920 4.500451 7.253256 36 37 38 39 40 36 H 0.000000 37 H 5.546901 0.000000 38 H 6.615602 2.223467 0.000000 39 H 8.329293 4.671250 2.453896 0.000000 40 H 6.537294 6.331606 4.959601 4.303347 0.000000 41 H 4.105430 4.795781 4.299968 4.959029 2.482000 42 H 2.687250 7.101649 8.496506 10.406134 8.900100 43 H 3.322580 6.073733 7.688774 9.800066 9.057602 41 42 43 41 H 0.000000 42 H 6.537955 0.000000 43 H 6.687917 1.782898 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156149 0.0582935 0.0551796 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04316 -24.75948 -24.75863 -19.24222 -14.46674 Alpha occ. eigenvalues -- -14.40862 -14.39585 -14.38231 -14.36394 -10.33030 Alpha occ. eigenvalues -- -10.31816 -10.30549 -10.29967 -10.29651 -10.29208 Alpha occ. eigenvalues -- -10.27866 -10.27862 -10.27739 -10.27678 -10.26584 Alpha occ. eigenvalues -- -10.26473 -10.25894 -10.25655 -10.25449 -10.25278 Alpha occ. eigenvalues -- -10.25131 -10.24494 -10.23420 -10.22781 -10.21357 Alpha occ. eigenvalues -- -8.05856 -6.00488 -6.00120 -5.99893 -1.24725 Alpha occ. eigenvalues -- -1.24056 -1.11070 -1.09925 -1.02516 -0.93787 Alpha occ. eigenvalues -- -0.93218 -0.91161 -0.89541 -0.87066 -0.85909 Alpha occ. eigenvalues -- -0.85696 -0.82955 -0.79804 -0.79574 -0.77097 Alpha occ. eigenvalues -- -0.76286 -0.73979 -0.69180 -0.68127 -0.65476 Alpha occ. eigenvalues -- -0.65048 -0.63573 -0.63001 -0.62136 -0.61023 Alpha occ. eigenvalues -- -0.59721 -0.58752 -0.56963 -0.56274 -0.55148 Alpha occ. eigenvalues -- -0.54297 -0.53395 -0.52108 -0.51527 -0.50919 Alpha occ. eigenvalues -- -0.49617 -0.48447 -0.48098 -0.47646 -0.47296 Alpha occ. eigenvalues -- -0.46914 -0.46100 -0.45795 -0.45050 -0.44926 Alpha occ. eigenvalues -- -0.44047 -0.43888 -0.43410 -0.42906 -0.42625 Alpha occ. eigenvalues -- -0.42035 -0.40269 -0.40125 -0.38898 -0.38731 Alpha occ. eigenvalues -- -0.38056 -0.37864 -0.37539 -0.36321 -0.35141 Alpha occ. eigenvalues -- -0.34235 -0.33767 -0.33634 -0.32791 -0.32088 Alpha occ. eigenvalues -- -0.30299 -0.29446 -0.28993 -0.27922 -0.27193 Alpha occ. eigenvalues -- -0.26909 -0.24767 -0.19725 Alpha virt. eigenvalues -- -0.16133 -0.08036 -0.03299 -0.02245 -0.00465 Alpha virt. eigenvalues -- 0.00041 0.00683 0.00743 0.02823 0.03080 Alpha virt. eigenvalues -- 0.05318 0.05907 0.07648 0.09617 0.09756 Alpha virt. eigenvalues -- 0.10254 0.11070 0.12208 0.13475 0.13826 Alpha virt. eigenvalues -- 0.14346 0.14868 0.15312 0.15949 0.16559 Alpha virt. eigenvalues -- 0.17018 0.17234 0.17494 0.17971 0.18585 Alpha virt. eigenvalues -- 0.19541 0.19894 0.20421 0.21454 0.21949 Alpha virt. eigenvalues -- 0.22912 0.23427 0.24609 0.25214 0.26357 Alpha virt. eigenvalues -- 0.26855 0.28061 0.28889 0.29563 0.30890 Alpha virt. eigenvalues -- 0.31665 0.32524 0.33611 0.34287 0.34812 Alpha virt. eigenvalues -- 0.35731 0.36698 0.38137 0.39715 0.40038 Alpha virt. eigenvalues -- 0.40825 0.43237 0.44020 0.44801 0.46613 Alpha virt. eigenvalues -- 0.47545 0.48030 0.49085 0.49235 0.49595 Alpha virt. eigenvalues -- 0.50233 0.51089 0.51914 0.52807 0.53316 Alpha virt. eigenvalues -- 0.53419 0.53717 0.54148 0.54530 0.55253 Alpha virt. eigenvalues -- 0.55904 0.56097 0.57142 0.57167 0.57468 Alpha virt. eigenvalues -- 0.58273 0.58912 0.59059 0.59542 0.59585 Alpha virt. eigenvalues -- 0.60169 0.61130 0.61822 0.62156 0.62219 Alpha virt. eigenvalues -- 0.63547 0.64047 0.64721 0.65314 0.66071 Alpha virt. eigenvalues -- 0.66108 0.66335 0.66623 0.67123 0.68067 Alpha virt. eigenvalues -- 0.70107 0.70194 0.70582 0.71271 0.71940 Alpha virt. eigenvalues -- 0.72278 0.72588 0.73582 0.74299 0.75349 Alpha virt. eigenvalues -- 0.75869 0.76782 0.77161 0.77441 0.78059 Alpha virt. eigenvalues -- 0.78589 0.78747 0.79357 0.79985 0.80599 Alpha virt. eigenvalues -- 0.81587 0.82218 0.82786 0.82957 0.83429 Alpha virt. eigenvalues -- 0.84188 0.84529 0.85317 0.85834 0.86329 Alpha virt. eigenvalues -- 0.86716 0.87428 0.87871 0.88249 0.88595 Alpha virt. eigenvalues -- 0.89720 0.89869 0.90226 0.91246 0.92166 Alpha virt. eigenvalues -- 0.92566 0.93717 0.94165 0.94790 0.95897 Alpha virt. eigenvalues -- 0.96803 0.97759 0.98550 0.99188 1.00412 Alpha virt. eigenvalues -- 1.01021 1.02199 1.03659 1.05057 1.05688 Alpha virt. eigenvalues -- 1.07302 1.09748 1.10710 1.11122 1.12253 Alpha virt. eigenvalues -- 1.12742 1.14819 1.15832 1.16003 1.17653 Alpha virt. eigenvalues -- 1.19060 1.19871 1.21064 1.21986 1.22177 Alpha virt. eigenvalues -- 1.23382 1.23573 1.24514 1.25138 1.27245 Alpha virt. eigenvalues -- 1.27505 1.29014 1.29704 1.30243 1.30927 Alpha virt. eigenvalues -- 1.31329 1.33059 1.34309 1.34991 1.35290 Alpha virt. eigenvalues -- 1.35873 1.36203 1.36665 1.37261 1.37964 Alpha virt. eigenvalues -- 1.38713 1.39796 1.40678 1.41821 1.42188 Alpha virt. eigenvalues -- 1.43386 1.44053 1.45474 1.46205 1.46829 Alpha virt. eigenvalues -- 1.47089 1.48404 1.49322 1.49542 1.50391 Alpha virt. eigenvalues -- 1.51337 1.51726 1.52841 1.53904 1.54629 Alpha virt. eigenvalues -- 1.57274 1.58154 1.61062 1.61910 1.63604 Alpha virt. eigenvalues -- 1.65972 1.66545 1.68327 1.69944 1.71346 Alpha virt. eigenvalues -- 1.72199 1.74190 1.75047 1.75941 1.76426 Alpha virt. eigenvalues -- 1.76848 1.78013 1.78737 1.79504 1.80326 Alpha virt. eigenvalues -- 1.81161 1.81660 1.82749 1.83031 1.83911 Alpha virt. eigenvalues -- 1.84997 1.86428 1.87369 1.87876 1.88162 Alpha virt. eigenvalues -- 1.88621 1.90620 1.90829 1.91416 1.91785 Alpha virt. eigenvalues -- 1.92546 1.92771 1.94321 1.94649 1.95353 Alpha virt. eigenvalues -- 1.95671 1.96395 1.96521 1.97858 1.99271 Alpha virt. eigenvalues -- 1.99887 2.00792 2.01994 2.02325 2.02903 Alpha virt. eigenvalues -- 2.04210 2.04664 2.05566 2.05679 2.06610 Alpha virt. eigenvalues -- 2.07997 2.08910 2.09517 2.10218 2.11089 Alpha virt. eigenvalues -- 2.12328 2.12673 2.14625 2.15791 2.16418 Alpha virt. eigenvalues -- 2.18626 2.19575 2.21596 2.22345 2.23887 Alpha virt. eigenvalues -- 2.24092 2.25094 2.25988 2.27194 2.27790 Alpha virt. eigenvalues -- 2.27964 2.29455 2.30194 2.30626 2.30925 Alpha virt. eigenvalues -- 2.31823 2.32239 2.33890 2.35173 2.36138 Alpha virt. eigenvalues -- 2.37354 2.38231 2.38480 2.39172 2.39765 Alpha virt. eigenvalues -- 2.41128 2.42366 2.43058 2.44030 2.44517 Alpha virt. eigenvalues -- 2.46770 2.47004 2.47839 2.48742 2.49048 Alpha virt. eigenvalues -- 2.49554 2.51021 2.51452 2.52567 2.52810 Alpha virt. eigenvalues -- 2.54454 2.54994 2.56571 2.57719 2.59298 Alpha virt. eigenvalues -- 2.59616 2.60218 2.61318 2.62591 2.63289 Alpha virt. eigenvalues -- 2.63495 2.63739 2.63896 2.65487 2.66253 Alpha virt. eigenvalues -- 2.66817 2.68002 2.69378 2.70019 2.70464 Alpha virt. eigenvalues -- 2.71721 2.74217 2.76282 2.76837 2.78027 Alpha virt. eigenvalues -- 2.80539 2.81801 2.82530 2.82976 2.83041 Alpha virt. eigenvalues -- 2.84545 2.87042 2.88740 2.90466 2.93494 Alpha virt. eigenvalues -- 2.95245 2.95679 2.97214 2.98455 3.04005 Alpha virt. eigenvalues -- 3.04497 3.06516 3.07286 3.08985 3.12310 Alpha virt. eigenvalues -- 3.14269 3.16384 3.18255 3.18753 3.20995 Alpha virt. eigenvalues -- 3.24766 3.26360 3.30437 3.32856 3.35553 Alpha virt. eigenvalues -- 3.38585 3.40846 3.41820 3.43867 3.44626 Alpha virt. eigenvalues -- 3.49022 3.50873 3.51351 3.57323 3.67457 Alpha virt. eigenvalues -- 3.79857 3.83241 3.94629 4.03797 4.04900 Alpha virt. eigenvalues -- 4.05948 4.08923 4.11460 4.12788 4.14770 Alpha virt. eigenvalues -- 4.15071 4.17294 4.18759 4.22398 4.22957 Alpha virt. eigenvalues -- 4.28849 4.32480 4.34340 4.38525 4.41733 Alpha virt. eigenvalues -- 4.42316 4.43143 4.47086 4.53751 4.62683 Alpha virt. eigenvalues -- 4.64734 4.71071 4.78428 4.90505 5.22830 Alpha virt. eigenvalues -- 5.53940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.278057 -0.000000 -0.000003 0.022768 -0.000514 0.000000 2 F -0.000000 9.094136 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.129227 0.000009 0.000001 -0.000000 4 O 0.022768 0.000000 0.000009 8.205403 0.286926 -0.000050 5 H -0.000514 0.000000 0.000001 0.286926 0.386950 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000050 0.000004 6.753144 7 N 0.000000 0.000000 -0.000065 0.000107 0.000001 -0.065601 8 N -0.000034 -0.000000 -0.000352 -0.002050 -0.000215 -0.076377 9 N -0.074084 -0.000000 -0.000006 0.000234 0.000004 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000006 0.000006 0.000001 0.447057 12 C 0.000002 -0.000000 -0.000009 0.003621 -0.000308 0.507357 13 C 0.000007 0.000000 -0.003256 -0.068029 0.008559 0.005667 14 C -0.002456 -0.000020 -0.001666 0.197479 -0.025440 -0.000047 15 C 0.000909 0.004283 -0.062498 -0.035564 -0.005606 -0.000079 16 C -0.000027 -0.040759 0.002130 -0.004184 0.004621 -0.000197 17 C -0.000010 0.277092 0.000075 0.000918 -0.000037 -0.000011 18 C 0.000001 -0.042207 0.001998 -0.000008 -0.000033 0.000000 19 C -0.000003 0.004075 -0.039277 -0.000080 0.000011 0.000001 20 C -0.000070 0.000059 0.249690 0.002496 0.000407 0.000010 21 C -0.076949 0.000000 -0.002689 -0.055798 -0.003920 -0.000001 22 C 0.262692 0.000000 0.000783 -0.008230 0.001326 0.000000 23 C 0.299555 0.000000 0.000000 0.000598 -0.000162 0.000000 24 C -0.074103 0.000000 -0.000000 0.000024 -0.000002 0.000000 25 C 0.001898 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000146 -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 0.000149 -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 -0.041975 33 H 0.000035 -0.000000 0.000000 0.004258 -0.000159 -0.030211 34 H -0.000074 -0.000758 -0.000014 0.007538 0.000951 0.000007 35 H -0.000000 0.000040 -0.000008 -0.000000 -0.000000 0.000000 36 H 0.004421 -0.000000 0.018252 0.002690 -0.000037 -0.000000 37 H -0.028354 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 0.000094 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.013044 0.002856 -0.000202 -0.000168 43 H 0.000977 -0.000000 0.000143 -0.001488 -0.000303 0.000118 7 8 9 10 11 12 1 S 0.000000 -0.000034 -0.074084 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000065 -0.000352 -0.000006 0.000000 0.000006 -0.000009 4 O 0.000107 -0.002050 0.000234 0.000000 0.000006 0.003621 5 H 0.000001 -0.000215 0.000004 0.000000 0.000001 -0.000308 6 N -0.065601 -0.076377 -0.000000 0.000000 0.447057 0.507357 7 N 6.794841 0.275165 -0.000000 0.000000 0.464007 -0.103525 8 N 0.275165 6.764998 0.000000 0.000000 -0.112864 0.365269 9 N -0.000000 0.000000 6.941873 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.723894 0.000000 0.000000 11 C 0.464007 -0.112864 0.000000 0.000000 4.714407 -0.125012 12 C -0.103525 0.365269 -0.000000 0.000000 -0.125012 4.712609 13 C -0.052753 0.232818 -0.000025 -0.000000 0.009277 -0.042166 14 C -0.001482 -0.045149 0.002679 -0.000000 -0.000079 -0.001637 15 C 0.000990 -0.005291 -0.000082 -0.000000 0.000322 0.000309 16 C -0.000676 0.003993 0.000000 0.000000 0.000144 0.001664 17 C 0.000038 -0.000127 -0.000000 0.000000 0.000079 0.000017 18 C -0.000042 0.000030 0.000000 0.000000 -0.000003 0.000002 19 C -0.000047 -0.000218 -0.000001 0.000000 -0.000008 -0.000012 20 C 0.003400 -0.001959 -0.000021 0.000000 0.000059 -0.000029 21 C -0.000117 0.004957 -0.049307 0.000000 0.000000 0.000256 22 C -0.000001 -0.000008 0.377798 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.112903 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.460067 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.063900 0.000012 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005101 -0.000088 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000121 -0.000132 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000005 -0.096728 0.000000 0.000000 29 C -0.000000 0.000000 0.000650 -0.000064 0.000000 -0.000000 30 C -0.000000 0.000000 -0.009940 -0.000087 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.877958 0.000000 0.000000 32 H -0.048860 0.005470 -0.000000 0.000000 0.404495 0.006133 33 H 0.002944 -0.043275 -0.000000 0.000000 0.005784 0.391485 34 H -0.000043 0.000143 0.000000 0.000000 -0.000007 0.000606 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000008 0.000032 0.000716 -0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.003907 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000015 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000546 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000514 -0.000000 0.000000 41 H -0.000000 0.000000 0.015676 -0.000000 0.000000 0.000000 42 H 0.004889 -0.028150 0.000002 0.000000 -0.000095 0.003841 43 H 0.002571 -0.037184 -0.000026 0.000000 -0.000216 -0.000856 13 14 15 16 17 18 1 S 0.000007 -0.002456 0.000909 -0.000027 -0.000010 0.000001 2 F 0.000000 -0.000020 0.004283 -0.040759 0.277092 -0.042207 3 F -0.003256 -0.001666 -0.062498 0.002130 0.000075 0.001998 4 O -0.068029 0.197479 -0.035564 -0.004184 0.000918 -0.000008 5 H 0.008559 -0.025440 -0.005606 0.004621 -0.000037 -0.000033 6 N 0.005667 -0.000047 -0.000079 -0.000197 -0.000011 0.000000 7 N -0.052753 -0.001482 0.000990 -0.000676 0.000038 -0.000042 8 N 0.232818 -0.045149 -0.005291 0.003993 -0.000127 0.000030 9 N -0.000025 0.002679 -0.000082 0.000000 -0.000000 0.000000 10 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.009277 -0.000079 0.000322 0.000144 0.000079 -0.000003 12 C -0.042166 -0.001637 0.000309 0.001664 0.000017 0.000002 13 C 5.047501 0.339943 -0.079329 -0.006890 -0.000031 -0.000045 14 C 0.339943 4.995008 0.228761 -0.043389 0.004176 -0.000280 15 C -0.079329 0.228761 5.288876 0.428557 -0.023550 -0.015638 16 C -0.006890 -0.043389 0.428557 5.219452 0.487728 -0.085805 17 C -0.000031 0.004176 -0.023550 0.487728 4.510751 0.492355 18 C -0.000045 -0.000280 -0.015638 -0.085805 0.492355 5.085026 19 C 0.000794 0.008001 -0.068625 -0.057816 -0.021535 0.468969 20 C 0.000714 -0.043204 0.475856 -0.042052 -0.025238 -0.056975 21 C -0.077615 0.369279 -0.072619 0.001167 0.000070 -0.000137 22 C -0.001318 -0.027282 0.001501 0.000157 -0.000004 -0.000003 23 C -0.000001 0.000052 0.000007 -0.000001 -0.000000 -0.000000 24 C 0.000004 -0.000170 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 -0.000131 0.000003 0.000003 0.000004 0.000001 0.000000 33 H 0.002190 -0.000283 0.000099 0.000042 -0.000000 0.000000 34 H -0.000722 -0.009154 -0.044180 0.358331 -0.016455 0.006130 35 H 0.000001 0.000012 0.000554 0.005123 -0.043505 0.366920 36 H -0.001376 -0.024086 -0.009328 -0.000215 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 0.373052 -0.029109 -0.006116 0.000056 0.000011 -0.000011 43 H 0.385309 -0.041551 0.005945 0.000009 -0.000000 -0.000000 19 20 21 22 23 24 1 S -0.000003 -0.000070 -0.076949 0.262692 0.299555 -0.074103 2 F 0.004075 0.000059 0.000000 0.000000 0.000000 0.000000 3 F -0.039277 0.249690 -0.002689 0.000783 0.000000 -0.000000 4 O -0.000080 0.002496 -0.055798 -0.008230 0.000598 0.000024 5 H 0.000011 0.000407 -0.003920 0.001326 -0.000162 -0.000002 6 N 0.000001 0.000010 -0.000001 0.000000 0.000000 0.000000 7 N -0.000047 0.003400 -0.000117 -0.000001 -0.000000 -0.000000 8 N -0.000218 -0.001959 0.004957 -0.000008 -0.000000 -0.000000 9 N -0.000001 -0.000021 -0.049307 0.377798 -0.112903 0.460067 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.000008 0.000059 0.000000 -0.000000 -0.000000 -0.000000 12 C -0.000012 -0.000029 0.000256 -0.000002 -0.000000 0.000000 13 C 0.000794 0.000714 -0.077615 -0.001318 -0.000001 0.000004 14 C 0.008001 -0.043204 0.369279 -0.027282 0.000052 -0.000170 15 C -0.068625 0.475856 -0.072619 0.001501 0.000007 0.000003 16 C -0.057816 -0.042052 0.001167 0.000157 -0.000001 0.000000 17 C -0.021535 -0.025238 0.000070 -0.000004 -0.000000 0.000000 18 C 0.468969 -0.056975 -0.000137 -0.000003 -0.000000 -0.000000 19 C 5.305860 0.561891 0.001427 -0.000014 0.000000 0.000000 20 C 0.561891 4.554542 -0.002955 0.000219 0.000000 0.000000 21 C 0.001427 -0.002955 5.244301 0.453188 0.005164 0.004684 22 C -0.000014 0.000219 0.453188 5.022897 -0.057337 -0.063197 23 C 0.000000 0.000000 0.005164 -0.057337 5.494423 0.452133 24 C 0.000000 0.000000 0.004684 -0.063197 0.452133 4.690949 25 C 0.000000 0.000000 -0.000212 0.012205 -0.071540 0.339190 26 C -0.000000 0.000000 0.000004 -0.000078 -0.017755 -0.044963 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000097 0.006259 28 C 0.000000 0.000000 0.000000 0.000001 -0.000001 0.000612 29 C -0.000000 -0.000000 -0.000000 -0.000015 -0.000217 0.006788 30 C -0.000000 -0.000000 -0.000021 -0.000071 0.011493 -0.041155 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 -0.000004 0.000036 -0.000000 0.000000 0.000000 34 H 0.000051 0.003396 0.000578 -0.000016 -0.000000 -0.000000 35 H -0.031361 0.002799 0.000003 -0.000000 0.000000 0.000000 36 H 0.000189 -0.000273 0.350162 -0.026780 0.000054 0.000412 37 H 0.000000 0.000000 -0.000081 0.002613 0.360292 -0.006279 38 H -0.000000 0.000000 0.000000 -0.000002 0.004337 -0.010584 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 -0.000160 41 H -0.000000 -0.000000 -0.000035 -0.000312 0.000579 -0.011318 42 H 0.000100 0.000972 -0.000657 0.000155 0.000000 0.000000 43 H -0.000001 0.000016 -0.002236 0.001062 -0.000002 -0.000002 25 26 27 28 29 30 1 S 0.001898 0.000146 0.000001 -0.000001 0.000014 0.000149 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 -0.063900 0.005101 -0.000121 -0.000005 0.000650 -0.009940 10 N 0.000012 -0.000088 -0.000132 -0.096728 -0.000064 -0.000087 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 -0.000212 0.000004 -0.000000 0.000000 -0.000000 -0.000021 22 C 0.012205 -0.000078 0.000002 0.000001 -0.000015 -0.000071 23 C -0.071540 -0.017755 0.000097 -0.000001 -0.000217 0.011493 24 C 0.339190 -0.044963 0.006259 0.000612 0.006788 -0.041155 25 C 4.841872 0.541100 -0.029300 -0.021411 -0.033237 0.500749 26 C 0.541100 4.955583 0.509810 -0.041064 -0.046711 -0.065532 27 C -0.029300 0.509810 4.854428 0.539294 -0.031804 -0.045711 28 C -0.021411 -0.041064 0.539294 4.898966 0.533215 -0.038708 29 C -0.033237 -0.046711 -0.031804 0.533215 4.878823 0.490285 30 C 0.500749 -0.065532 -0.045711 -0.038708 0.490285 4.973741 31 C 0.001106 0.005196 -0.041176 0.242972 -0.041325 0.004790 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000014 0.000000 -0.000000 0.000000 0.000000 -0.000005 37 H -0.004805 0.002310 0.000072 0.000001 0.000001 -0.000179 38 H -0.035728 0.372303 -0.031270 0.003375 0.000513 0.004423 39 H 0.002622 -0.028820 0.379155 -0.037420 0.003841 0.000542 40 H 0.002743 0.000491 0.003912 -0.038602 0.380022 -0.028413 41 H -0.037731 0.004347 0.000453 0.003368 -0.032915 0.377109 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 0.000035 -0.000074 -0.000000 0.004421 2 F 0.000000 -0.000000 -0.000000 -0.000758 0.000040 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000014 -0.000008 0.018252 4 O 0.000000 0.000000 0.004258 0.007538 -0.000000 0.002690 5 H 0.000000 0.000000 -0.000159 0.000951 -0.000000 -0.000037 6 N 0.000000 -0.041975 -0.030211 0.000007 0.000000 -0.000000 7 N 0.000000 -0.048860 0.002944 -0.000043 -0.000000 -0.000008 8 N 0.000000 0.005470 -0.043275 0.000143 -0.000000 0.000032 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000716 10 N 0.877958 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404495 0.005784 -0.000007 0.000000 -0.000000 12 C 0.000000 0.006133 0.391485 0.000606 -0.000000 -0.000005 13 C 0.000000 -0.000131 0.002190 -0.000722 0.000001 -0.001376 14 C 0.000000 0.000003 -0.000283 -0.009154 0.000012 -0.024086 15 C -0.000000 0.000003 0.000099 -0.044180 0.000554 -0.009328 16 C 0.000000 0.000004 0.000042 0.358331 0.005123 -0.000215 17 C -0.000000 0.000001 -0.000000 -0.016455 -0.043505 0.000011 18 C -0.000000 0.000000 0.000000 0.006130 0.366920 -0.000017 19 C -0.000000 0.000000 0.000000 0.000051 -0.031361 0.000189 20 C 0.000000 -0.000000 -0.000004 0.003396 0.002799 -0.000273 21 C -0.000000 -0.000000 0.000036 0.000578 0.000003 0.350162 22 C 0.000000 -0.000000 -0.000000 -0.000016 -0.000000 -0.026780 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000054 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000412 25 C 0.001106 -0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005196 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041176 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.242972 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041325 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004790 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.684127 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.514854 -0.000106 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000106 0.488020 0.000057 0.000000 -0.000001 34 H -0.000000 0.000000 0.000057 0.540394 -0.000134 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000134 0.541314 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.474716 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000205 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.005251 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005437 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000176 -0.000000 -0.000000 0.000000 -0.000000 0.000077 42 H 0.000000 -0.000022 -0.000093 -0.000001 -0.000000 0.000483 43 H 0.000000 0.000006 0.001079 -0.000007 -0.000000 0.000126 37 38 39 40 41 42 1 S -0.028354 0.000002 -0.000000 -0.000000 0.000094 -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 0.013044 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002856 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000202 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000168 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004889 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028150 9 N 0.003907 0.000015 0.000001 -0.000003 0.015676 0.000002 10 N 0.000000 -0.000000 0.000546 0.000514 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000095 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003841 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.373052 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029109 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006116 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000056 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000100 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000972 21 C -0.000081 0.000000 0.000000 -0.000000 -0.000035 -0.000657 22 C 0.002613 -0.000002 -0.000000 0.000000 -0.000312 0.000155 23 C 0.360292 0.004337 0.000005 0.000001 0.000579 0.000000 24 C -0.006279 -0.010584 -0.000167 -0.000160 -0.011318 0.000000 25 C -0.004805 -0.035728 0.002622 0.002743 -0.037731 0.000000 26 C 0.002310 0.372303 -0.028820 0.000491 0.004347 0.000000 27 C 0.000072 -0.031270 0.379155 0.003912 0.000453 -0.000000 28 C 0.000001 0.003375 -0.037420 -0.038602 0.003368 0.000000 29 C 0.000001 0.000513 0.003841 0.380022 -0.032915 0.000000 30 C -0.000179 0.004423 0.000542 -0.028413 0.377109 -0.000000 31 C 0.000000 -0.000205 -0.005251 -0.005437 -0.000176 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 -0.000093 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 0.000077 0.000483 37 H 0.457909 0.002573 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002573 0.544546 -0.004262 0.000015 -0.000131 0.000000 39 H -0.000002 -0.004262 0.517927 -0.000130 0.000014 0.000000 40 H 0.000000 0.000015 -0.000130 0.516211 -0.003994 0.000000 41 H -0.000008 -0.000131 0.000014 -0.003994 0.511045 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486128 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017859 43 1 S 0.000977 2 F -0.000000 3 F 0.000143 4 O -0.001488 5 H -0.000303 6 N 0.000118 7 N 0.002571 8 N -0.037184 9 N -0.000026 10 N 0.000000 11 C -0.000216 12 C -0.000856 13 C 0.385309 14 C -0.041551 15 C 0.005945 16 C 0.000009 17 C -0.000000 18 C -0.000000 19 C -0.000001 20 C 0.000016 21 C -0.002236 22 C 0.001062 23 C -0.000002 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000006 33 H 0.001079 34 H -0.000007 35 H -0.000000 36 H 0.000126 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017859 43 H 0.519981 Mulliken charges: 1 1 S 0.384978 2 F -0.295942 3 F -0.305517 4 O -0.562449 5 H 0.347173 6 N -0.498650 7 N -0.275736 8 N -0.299624 9 N -0.498300 10 N -0.505825 11 C 0.192641 12 C 0.280393 13 C -0.072148 14 C 0.151089 15 C -0.008469 16 C -0.231170 17 C 0.357179 18 C -0.220228 19 C -0.132373 20 C 0.316255 21 C -0.089927 22 C 0.048069 23 C -0.368871 24 C 0.290974 25 C 0.054377 26 C -0.151381 27 C -0.113967 28 C 0.052138 29 C -0.107864 30 C -0.133460 31 C 0.277424 32 H 0.160125 33 H 0.178103 34 H 0.153408 35 H 0.158241 36 H 0.209828 37 H 0.210029 38 H 0.150081 39 H 0.171400 40 H 0.172831 41 H 0.173859 42 H 0.196917 43 H 0.184389 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.384978 2 F -0.295942 3 F -0.305517 4 O -0.215275 6 N -0.498650 7 N -0.275736 8 N -0.299624 9 N -0.498300 10 N -0.505825 11 C 0.352767 12 C 0.458495 13 C 0.309157 14 C 0.151089 15 C -0.008469 16 C -0.077762 17 C 0.357179 18 C -0.061987 19 C -0.132373 20 C 0.316255 21 C 0.119901 22 C 0.048069 23 C -0.158842 24 C 0.290974 25 C 0.054377 26 C -0.001300 27 C 0.057433 28 C 0.052138 29 C 0.064967 30 C 0.040399 31 C 0.277424 Electronic spatial extent (au): = 101903.3523 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0912 Y= -6.9883 Z= 3.8116 Tot= 7.9607 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.7902 YY= -278.1970 ZZ= -203.1238 XY= -8.2318 XZ= 30.4141 YZ= -40.8471 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 37.9135 YY= -56.4933 ZZ= 18.5799 XY= -8.2318 XZ= 30.4141 YZ= -40.8471 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1155.4975 YYY= -5185.0760 ZZZ= -5241.7187 XYY= -502.3801 XXY= -1394.5149 XXZ= -1173.5799 XZZ= -14.0140 YZZ= -2338.4334 YYZ= -1964.5778 XYZ= 158.9785 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7836.6540 YYYY= -75605.7978 ZZZZ= -108954.1100 XXXY= -8333.1673 XXXZ= -5496.4399 YYYX= -9793.0926 YYYZ= -36478.1795 ZZZX= -1734.6332 ZZZY= -50871.9970 XXYY= -12296.6867 XXZZ= -12622.8776 YYZZ= -34965.2879 XXYZ= -9116.1157 YYXZ= -1078.9962 ZZXY= -421.9755 N-N= 2.801235028503D+03 E-N=-9.707637155495D+03 KE= 1.741021819939D+03 WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Feb 26 04:01:40 2023. Job cpu time: 1 days 7 hours 8 minutes 12.6 seconds. Elapsed time: 0 days 7 hours 47 minutes 37.8 seconds. File lengths (MBytes): RWF= 271 Int= 0 D2E= 0 Chk= 26 Scr= 1